short communications
A unified structure model for the homologous compounds Ga2O3(ZnO)m in (3 + 1)-dimensional superspace was modified by refinements for samples of Ga2O3:ZnO = 1:n (n = 15, 23, 28, 33, 38). The first-order sine terms in the modulation functions decreased with increasing phase index m. The diffraction intensities of the thermoelectric material Ga2O3:ZnO = 1:98 were best fitted by a two-phase model containing the wurtzite structure (Ga-doped ZnO) and the homologous compound Ga2O3(ZnO)s, where s = 38.
Keywords: (3 + 1)-dimensional superspace modelling; homologous compounds; thermoelectric materials; wurtzite.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576718004119/pd5103sup1.cif | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576718004119/pd5103sup2.cif | |
Portable Document Format (PDF) file https://doi.org/10.1107/S1600576718004119/pd5103sup3.pdf |
CCDC references: 1828858; 1828859; 1828860; 1828861; 1828862
Computing details top
(m15) top
Crystal data top
O18Zn17 | V = 3285.4 (12) Å3 |
Mr = 1399.4 | Z = 8 |
Orthorhombic, Cmcm | F(000) = 5232 |
Hall symbol: -C -2x;-2yc;-2zc | Dx = 5.659 Mg m−3 |
a = 3.2505 (3) Å | Cu Kα radiation |
b = 19.725 (5) Å | T = 293 K |
c = 51.242 (12) Å | colourless |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.128 | 21 parameters |
Rwp = 0.176 | 0 restraints |
Rexp = 0.043 | 0 constraints |
R(F) = 0.066 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.027 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0 | 0.192232 | 0.016766 | 0.01* | |
Zn2 | 0 | 0.817831 | 0.045288 | 0.01* | |
Zn3 | 0 | 0.441517 | 0.075039 | 0.01* | |
Zn4 | 0 | 0.062876 | 0.105507 | 0.01* | |
Zn5 | 0 | 0.684489 | 0.134689 | 0.01* | |
Zn6 | 0 | 0.307193 | 0.162394 | 0.01* | |
Zn7 | 0 | 0.928935 | 0.190363 | 0.01* | |
Zn8 | 0 | 0.549429 | 0.219701 | 0.01* | |
Zn9 | 0 | 0.567771 | 0.512117 | 0.01* | |
Zn10 | 0 | 0.945194 | 0.541766 | 0.01* | |
Zn11 | 0 | 0.322192 | 0.570696 | 0.01* | |
Zn12 | 0 | 0.697965 | 0.598738 | 0.01* | |
Zn13 | 0 | 0.07473 | 0.627546 | 0.01* | |
Zn14 | 0 | 0.453504 | 0.65757 | 0.01* | |
Zn15 | 0 | 0.831918 | 0.687857 | 0.01* | |
Zn16 | 0 | 0.207989 | 0.718488 | 0.01* | |
Zn17 | 0 | 0.589528 | 0.75 | 0.01* | 0.5 |
Zn18 | 0.5 | 0.528932 | 0.75 | 0.01* | 0.5 |
Zn19 | 0 | 0.161751 | 0.25 | 0.01* | |
O1 | 0 | 0.489788 | 0.028287 | 0.02* | |
O2 | 0 | 0.115736 | 0.053888 | 0.02* | |
O3 | 0 | 0.740155 | 0.081365 | 0.02* | |
O4 | 0 | 0.365073 | 0.109568 | 0.02* | |
O5 | 0 | 0.986018 | 0.138869 | 0.02* | |
O6 | 0 | 0.607337 | 0.168413 | 0.02* | |
O7 | 0 | 0.231136 | 0.19544 | 0.02* | |
O8 | 0 | 0.849473 | 0.221544 | 0.02* | |
O9 | 0 | 0.468793 | 0.25 | 0.02* | |
O10 | 0 | 0.859821 | 0.496552 | 0.02* | |
O11 | 0 | 0.232146 | 0.523239 | 0.02* | |
O12 | 0 | 0.607163 | 0.55105 | 0.02* | |
O13 | 0 | 0.98141 | 0.578482 | 0.02* | |
O14 | 0 | 0.357864 | 0.606074 | 0.02* | |
O15 | 0 | 0.736464 | 0.633606 | 0.02* | |
O16 | 0 | 0.113862 | 0.660923 | 0.02* | |
O17 | 0 | 0.492123 | 0.689773 | 0.02* | |
O18 | 0 | 0.872306 | 0.720092 | 0.02* | |
O19 | 0 | 0.249993 | 0.75 | 0.02* |
Geometric parameters (Å, º) top
Zn1—O2 | 2.4280 (8) | Zn10—O1xii | 2.1825 (5) |
Zn1—O10i | 1.4584 (5) | Zn10—O2viii | 1.3529 (6) |
Zn1—O11ii | 2.2308 (6) | Zn10—O13 | 2.0124 (8) |
Zn1—O11iii | 2.2308 (6) | Zn11—O2xiii | 2.2096 (5) |
Zn1—O11iv | 2.1959 (9) | Zn11—O2xiv | 2.2096 (5) |
Zn2—O3 | 2.4010 (8) | Zn11—O3viii | 1.3458 (6) |
Zn2—O10iv | 2.2984 (9) | Zn11—O14 | 1.9446 (8) |
Zn2—O11i | 1.4994 (5) | Zn12—O3xi | 2.2189 (5) |
Zn2—O12v | 2.2175 (6) | Zn12—O3xii | 2.2189 (5) |
Zn2—O12vi | 2.2175 (6) | Zn12—O4viii | 1.3616 (6) |
Zn3—O4 | 2.3247 (8) | Zn12—O15 | 1.9414 (8) |
Zn3—O12i | 1.5598 (5) | Zn13—O4xiii | 2.2136 (4) |
Zn3—O13v | 2.2324 (6) | Zn13—O4xiv | 2.2136 (4) |
Zn3—O13vi | 2.2324 (6) | Zn13—O5viii | 1.3313 (6) |
Zn4—O5vii | 2.2849 (8) | Zn13—O16 | 1.8764 (7) |
Zn4—O13i | 1.6373 (6) | Zn14—O5xi | 2.2322 (4) |
Zn4—O14ii | 2.2553 (6) | Zn14—O5xii | 2.2322 (4) |
Zn4—O14iii | 2.2553 (6) | Zn14—O6viii | 1.3225 (6) |
Zn5—O6 | 2.3026 (8) | Zn14—O17 | 1.8175 (7) |
Zn5—O14i | 1.6876 (6) | Zn15—O6xi | 2.2516 (5) |
Zn5—O15v | 2.2529 (6) | Zn15—O6xii | 2.2516 (5) |
Zn5—O15vi | 2.2529 (6) | Zn15—O7viii | 1.3030 (6) |
Zn6—O7 | 2.2623 (8) | Zn15—O18 | 1.8339 (7) |
Zn6—O15i | 1.7081 (6) | Zn16—O7xiii | 2.3405 (5) |
Zn6—O16ii | 2.2521 (6) | Zn16—O7xiv | 2.3405 (5) |
Zn6—O16iii | 2.2521 (6) | Zn16—O8viii | 1.1442 (6) |
Zn7—O8 | 2.2382 (8) | Zn16—O19 | 1.8149 (7) |
Zn7—O16i | 1.7287 (6) | Zn17—O8xi | 2.4930 (5) |
Zn7—O17v | 2.2510 (6) | Zn17—O8xii | 2.4930 (5) |
Zn7—O17vi | 2.2510 (6) | Zn17—O8ix | 2.4930 (5) |
Zn8—O9 | 2.2227 (8) | Zn17—O8x | 2.4930 (5) |
Zn8—O17i | 1.7388 (7) | Zn17—O9viii | 1.1504 (6) |
Zn8—O18v | 2.2417 (6) | Zn18—O9viii | 1.6259 (3) |
Zn8—O18vi | 2.2417 (6) | Zn18—O9xv | 1.6259 (3) |
Zn9—O1viii | 1.4055 (5) | Zn19—O18i | 1.6733 (7) |
Zn9—O10ix | 2.2088 (5) | Zn19—O18xvi | 1.6733 (7) |
Zn9—O10x | 2.2088 (5) | Zn19—O19ii | 2.3816 (7) |
Zn9—O12 | 2.1410 (9) | Zn19—O19iii | 2.3816 (7) |
Zn10—O1xi | 2.1825 (5) | ||
O2—Zn1—O10i | 96.83 (2) | O10x—Zn9—O12 | 87.291 (9) |
O2—Zn1—O11ii | 107.400 (11) | O1xi—Zn10—O1xii | 96.264 (13) |
O2—Zn1—O11iii | 107.400 (11) | O1xi—Zn10—O2viii | 131.861 (7) |
O2—Zn1—O11iv | 162.588 (3) | O1xi—Zn10—O13 | 95.007 (10) |
O10i—Zn1—O11ii | 125.192 (8) | O1xii—Zn10—O2viii | 131.861 (7) |
O10i—Zn1—O11iii | 125.192 (8) | O1xii—Zn10—O13 | 95.007 (10) |
O10i—Zn1—O11iv | 65.758 (16) | O2viii—Zn10—O13 | 83.460 (15) |
O11ii—Zn1—O11iii | 93.531 (15) | O2xiii—Zn11—O2xiv | 94.707 (12) |
O11ii—Zn1—O11iv | 84.207 (8) | O2xiii—Zn11—O3viii | 131.657 (6) |
O11iii—Zn1—O11iv | 84.207 (8) | O2xiii—Zn11—O14 | 99.374 (10) |
O3—Zn2—O10iv | 161.471 (3) | O2xiv—Zn11—O3viii | 131.657 (6) |
O3—Zn2—O11i | 99.244 (19) | O2xiv—Zn11—O14 | 99.374 (10) |
O3—Zn2—O12v | 108.858 (11) | O3viii—Zn11—O14 | 87.245 (14) |
O3—Zn2—O12vi | 108.858 (11) | O3xi—Zn12—O3xii | 94.183 (12) |
O10iv—Zn2—O11i | 62.227 (16) | O3xi—Zn12—O4viii | 131.745 (6) |
O10iv—Zn2—O12v | 83.326 (8) | O3xi—Zn12—O15 | 98.863 (11) |
O10iv—Zn2—O12vi | 83.326 (8) | O3xii—Zn12—O4viii | 131.745 (6) |
O11i—Zn2—O12v | 122.612 (8) | O3xii—Zn12—O15 | 98.863 (11) |
O11i—Zn2—O12vi | 122.612 (8) | O4viii—Zn12—O15 | 88.975 (14) |
O12v—Zn2—O12vi | 94.262 (15) | O4xiii—Zn13—O4xiv | 94.482 (12) |
O4—Zn3—O12i | 101.568 (19) | O4xiii—Zn13—O5viii | 131.617 (6) |
O4—Zn3—O13v | 112.430 (10) | O4xiii—Zn13—O16 | 99.130 (11) |
O4—Zn3—O13vi | 112.430 (10) | O4xiv—Zn13—O5viii | 131.617 (6) |
O12i—Zn3—O13v | 118.782 (8) | O4xiv—Zn13—O16 | 99.130 (11) |
O12i—Zn3—O13vi | 118.782 (8) | O5viii—Zn13—O16 | 88.453 (15) |
O13v—Zn3—O13vi | 93.442 (16) | O5xi—Zn14—O5xii | 93.453 (12) |
O5vii—Zn4—O13i | 106.190 (19) | O5xi—Zn14—O6viii | 131.707 (6) |
O5vii—Zn4—O14ii | 116.762 (9) | O5xi—Zn14—O17 | 99.543 (11) |
O5vii—Zn4—O14iii | 116.762 (9) | O5xii—Zn14—O6viii | 131.707 (6) |
O13i—Zn4—O14ii | 112.379 (8) | O5xii—Zn14—O17 | 99.543 (11) |
O13i—Zn4—O14iii | 112.379 (8) | O6viii—Zn14—O17 | 89.936 (15) |
O14ii—Zn4—O14iii | 92.213 (16) | O6xi—Zn15—O6xii | 92.409 (12) |
O6—Zn5—O14i | 108.960 (18) | O6xi—Zn15—O7viii | 129.783 (6) |
O6—Zn5—O15v | 118.416 (9) | O6xi—Zn15—O18 | 99.637 (12) |
O6—Zn5—O15vi | 118.416 (9) | O6xii—Zn15—O7viii | 129.783 (6) |
O14i—Zn5—O15v | 108.735 (8) | O6xii—Zn15—O18 | 99.637 (12) |
O14i—Zn5—O15vi | 108.735 (8) | O7viii—Zn15—O18 | 98.398 (13) |
O15v—Zn5—O15vi | 92.341 (16) | O7xiii—Zn16—O7xiv | 87.959 (11) |
O7—Zn6—O15i | 108.186 (18) | O7xiii—Zn16—O8viii | 125.258 (6) |
O7—Zn6—O16ii | 118.918 (9) | O7xiii—Zn16—O19 | 102.401 (13) |
O7—Zn6—O16iii | 118.918 (9) | O7xiv—Zn16—O8viii | 125.258 (6) |
O15i—Zn6—O16ii | 108.643 (8) | O7xiv—Zn16—O19 | 102.401 (13) |
O15i—Zn6—O16iii | 108.643 (8) | O8viii—Zn16—O19 | 109.296 (11) |
O16ii—Zn6—O16iii | 92.384 (16) | O8xi—Zn17—O8xii | 81.372 (11) |
O8—Zn7—O16i | 106.320 (18) | O8xi—Zn17—O8ix | 71.589 (14) |
O8—Zn7—O17v | 119.604 (9) | O8xi—Zn17—O8x | 122.287 (14) |
O8—Zn7—O17vi | 119.604 (9) | O8xi—Zn17—O9viii | 118.857 (7) |
O16i—Zn7—O17v | 109.031 (8) | O8xii—Zn17—O8ix | 122.287 (14) |
O16i—Zn7—O17vi | 109.031 (8) | O8xii—Zn17—O8x | 71.589 (14) |
O17v—Zn7—O17vi | 92.443 (16) | O8xii—Zn17—O9viii | 118.857 (7) |
O9—Zn8—O17i | 106.186 (18) | O8ix—Zn17—O8x | 81.372 (11) |
O9—Zn8—O18v | 119.115 (9) | O8ix—Zn17—O9viii | 118.857 (7) |
O9—Zn8—O18vi | 119.115 (9) | O8x—Zn17—O9viii | 118.857 (7) |
O17i—Zn8—O18v | 109.420 (7) | O9viii—Zn18—O9xv | 176.8369 (9) |
O17i—Zn8—O18vi | 109.420 (7) | O18i—Zn19—O18xvi | 132.661 (15) |
O18v—Zn8—O18vi | 92.942 (16) | O18i—Zn19—O19ii | 107.065 (7) |
O1viii—Zn9—O10ix | 129.857 (7) | O18i—Zn19—O19iii | 107.065 (7) |
O1viii—Zn9—O10x | 129.857 (7) | O18xvi—Zn19—O19ii | 107.065 (7) |
O1viii—Zn9—O12 | 75.157 (16) | O18xvi—Zn19—O19iii | 107.065 (7) |
O10ix—Zn9—O10x | 94.754 (15) | O19ii—Zn19—O19iii | 86.067 (16) |
O10ix—Zn9—O12 | 87.291 (9) |
Symmetry codes: (i) −x, −y+1, z−1/2; (ii) −x−1/2, −y+1/2, z−1/2; (iii) −x+1/2, −y+1/2, z−1/2; (iv) −x, y, −z+1/2; (v) −x−1/2, −y+3/2, z−1/2; (vi) −x+1/2, −y+3/2, z−1/2; (vii) x, y−1, z; (viii) −x, −y+1, z+1/2; (ix) x−1/2, −y+3/2, −z+1; (x) x+1/2, −y+3/2, −z+1; (xi) −x−1/2, −y+3/2, z+1/2; (xii) −x+1/2, −y+3/2, z+1/2; (xiii) −x−1/2, −y+1/2, z+1/2; (xiv) −x+1/2, −y+1/2, z+1/2; (xv) −x+1, −y+1, z+1/2; (xvi) x, −y+1, −z+1. |
(m23) top
Crystal data top
O26Zn25 | V = 4827.4 (13) Å3 |
Mr = 2050.5 | Z = 8 |
Orthorhombic, Cmcm | F(000) = 7664 |
Hall symbol: -C -2x;-2yc;-2zc | Dx = 5.643 Mg m−3 |
a = 3.2540 (3) Å | Cu Kα radiation |
b = 19.786 (4) Å | T = 293 K |
c = 74.979 (13) Å | colourless |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.115 | 21 parameters |
Rwp = 0.152 | 0 restraints |
Rexp = 0.042 | 0 constraints |
R(F) = 0.059 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.049 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0 | 0.191559 | 0.011504 | 0.01* | |
Zn2 | 0 | 0.815801 | 0.031036 | 0.01* | |
Zn3 | 0 | 0.439839 | 0.050757 | 0.01* | |
Zn4 | 0 | 0.062759 | 0.070948 | 0.01* | |
Zn5 | 0 | 0.684497 | 0.091462 | 0.01* | |
Zn6 | 0 | 0.305856 | 0.111824 | 0.01* | |
Zn7 | 0 | 0.927745 | 0.131648 | 0.01* | |
Zn8 | 0 | 0.550366 | 0.150946 | 0.01* | |
Zn9 | 0 | 0.173103 | 0.170081 | 0.01* | |
Zn10 | 0 | 0.795228 | 0.189469 | 0.01* | |
Zn11 | 0 | 0.41678 | 0.209309 | 0.01* | |
Zn12 | 0 | 0.038789 | 0.229549 | 0.01* | |
Zn13 | 0 | 0.568106 | 0.508246 | 0.01* | |
Zn14 | 0 | 0.945682 | 0.528314 | 0.01* | |
Zn15 | 0 | 0.323632 | 0.548405 | 0.01* | |
Zn16 | 0 | 0.701077 | 0.56816 | 0.01* | |
Zn17 | 0 | 0.077756 | 0.587559 | 0.01* | |
Zn18 | 0 | 0.454257 | 0.606957 | 0.01* | |
Zn19 | 0 | 0.831432 | 0.626727 | 0.01* | |
Zn20 | 0 | 0.209546 | 0.646924 | 0.01* | |
Zn21 | 0 | 0.587966 | 0.667315 | 0.01* | |
Zn22 | 0 | 0.965667 | 0.687718 | 0.01* | |
Zn23 | 0 | 0.342064 | 0.708208 | 0.01* | |
Zn24 | 0 | 0.717414 | 0.728972 | 0.01* | |
Zn25 | 0 | 0.115323 | 0.75 | 0.01* | 0.5 |
Zn26 | 0.5 | 0.045435 | 0.75 | 0.01* | 0.5 |
Zn27 | 0 | 0.647058 | 0.25 | 0.01* | |
O1 | 0 | 0.492411 | 0.020256 | 0.02* | |
O2 | 0 | 0.118928 | 0.038067 | 0.02* | |
O3 | 0 | 0.743129 | 0.056485 | 0.02* | |
O4 | 0 | 0.366908 | 0.075542 | 0.02* | |
O5 | 0 | 0.991494 | 0.094877 | 0.02* | |
O6 | 0 | 0.615276 | 0.114415 | 0.02* | |
O7 | 0 | 0.236837 | 0.134382 | 0.02* | |
O8 | 0 | 0.858015 | 0.154612 | 0.02* | |
O9 | 0 | 0.481248 | 0.174352 | 0.02* | |
O10 | 0 | 0.105179 | 0.193098 | 0.02* | |
O11 | 0 | 0.726362 | 0.211386 | 0.02* | |
O12 | 0 | 0.345304 | 0.230263 | 0.02* | |
O13 | 0 | 0.967211 | 0.25 | 0.02* | |
O14 | 0 | 0.86451 | 0.497613 | 0.02* | |
O15 | 0 | 0.237914 | 0.516165 | 0.02* | |
O16 | 0 | 0.613322 | 0.535325 | 0.02* | |
O17 | 0 | 0.989042 | 0.554565 | 0.02* | |
O18 | 0 | 0.36415 | 0.57363 | 0.02* | |
O19 | 0 | 0.739862 | 0.592701 | 0.02* | |
O20 | 0 | 0.117235 | 0.611892 | 0.02* | |
O21 | 0 | 0.495338 | 0.63101 | 0.02* | |
O22 | 0 | 0.872741 | 0.649969 | 0.02* | |
O23 | 0 | 0.249641 | 0.669137 | 0.02* | |
O24 | 0 | 0.627327 | 0.688964 | 0.02* | |
O25 | 0 | 0.006086 | 0.709364 | 0.02* | |
O26 | 0 | 0.384551 | 0.729805 | 0.02* | |
O27 | 0 | 0.760958 | 0.75 | 0.02* |
Geometric parameters (Å, º) top
Zn1—O2 | 2.4560 (6) | Zn14—O1xiii | 2.1243 (3) |
Zn1—O14i | 1.5217 (4) | Zn14—O2ix | 1.4727 (4) |
Zn1—O15ii | 2.1718 (4) | Zn14—O17 | 2.1471 (6) |
Zn1—O15iii | 2.1718 (4) | Zn15—O2xiv | 2.1306 (3) |
Zn1—O15iv | 2.2683 (7) | Zn15—O2xv | 2.1306 (3) |
Zn2—O3 | 2.3892 (6) | Zn15—O3ix | 1.4532 (5) |
Zn2—O14iv | 2.3544 (7) | Zn15—O18 | 2.0542 (6) |
Zn2—O15i | 1.5404 (4) | Zn16—O3xii | 2.1522 (3) |
Zn2—O16v | 2.1719 (4) | Zn16—O3xiii | 2.1522 (3) |
Zn2—O16vi | 2.1719 (4) | Zn16—O4ix | 1.4546 (5) |
Zn3—O4 | 2.3528 (6) | Zn16—O19 | 1.9937 (6) |
Zn3—O16i | 1.5637 (4) | Zn17—O4xiv | 2.1582 (3) |
Zn3—O17v | 2.1700 (4) | Zn17—O4xv | 2.1582 (3) |
Zn3—O17vi | 2.1700 (4) | Zn17—O5ix | 1.4759 (5) |
Zn4—O5vii | 2.2819 (6) | Zn17—O20 | 1.9846 (6) |
Zn4—O17i | 1.5998 (4) | Zn18—O5xii | 2.1493 (3) |
Zn4—O18ii | 2.1861 (4) | Zn18—O5xiii | 2.1493 (3) |
Zn4—O18iii | 2.1861 (4) | Zn18—O6ix | 1.4851 (5) |
Zn5—O6 | 2.1995 (6) | Zn18—O21 | 1.9782 (6) |
Zn5—O18i | 1.6474 (4) | Zn19—O6xii | 2.1474 (3) |
Zn5—O19v | 2.2126 (4) | Zn19—O6xiii | 2.1474 (3) |
Zn5—O19vi | 2.2126 (4) | Zn19—O7ix | 1.4676 (5) |
Zn6—O7 | 2.1738 (6) | Zn19—O22 | 1.9248 (6) |
Zn6—O19i | 1.6953 (5) | Zn20—O7xiv | 2.1580 (3) |
Zn6—O20ii | 2.2277 (4) | Zn20—O7xv | 2.1580 (3) |
Zn6—O20iii | 2.2277 (4) | Zn20—O8ix | 1.4557 (5) |
Zn7—O8 | 2.2064 (6) | Zn20—O23 | 1.8448 (5) |
Zn7—O20i | 1.7281 (5) | Zn21—O8xii | 2.1672 (3) |
Zn7—O21v | 2.2283 (4) | Zn21—O8xiii | 2.1672 (3) |
Zn7—O21vi | 2.2283 (4) | Zn21—O9ix | 1.4676 (5) |
Zn8—O9 | 2.2249 (6) | Zn21—O24 | 1.8004 (5) |
Zn8—O21i | 1.7470 (5) | Zn22—O9xii | 2.1805 (3) |
Zn8—O22v | 2.2287 (4) | Zn22—O9xiii | 2.1805 (3) |
Zn8—O22vi | 2.2287 (4) | Zn22—O10ix | 1.4586 (5) |
Zn9—O10 | 2.1873 (6) | Zn22—O25xvi | 1.8093 (5) |
Zn9—O22i | 1.7598 (5) | Zn23—O10xiv | 2.2406 (3) |
Zn9—O23ii | 2.2335 (4) | Zn23—O10xv | 2.2406 (3) |
Zn9—O23iii | 2.2335 (4) | Zn23—O11ix | 1.3747 (5) |
Zn10—O11 | 2.1347 (5) | Zn23—O26 | 1.8245 (5) |
Zn10—O23i | 1.7641 (5) | Zn24—O11xii | 2.3714 (4) |
Zn10—O24v | 2.2353 (4) | Zn24—O11xiii | 2.3714 (4) |
Zn10—O24vi | 2.2353 (4) | Zn24—O12ix | 1.2447 (5) |
Zn11—O12 | 2.1138 (5) | Zn24—O27 | 1.7967 (5) |
Zn11—O24i | 1.7574 (5) | Zn25—O12xiv | 2.3332 (4) |
Zn11—O25ii | 2.2308 (4) | Zn25—O12xv | 2.3332 (4) |
Zn11—O25iii | 2.2308 (4) | Zn25—O12xvii | 2.3332 (4) |
Zn12—O13vii | 2.0873 (5) | Zn25—O12xviii | 2.3332 (4) |
Zn12—O25viii | 1.7547 (5) | Zn25—O13ix | 1.6330 (6) |
Zn12—O26ii | 2.2244 (4) | Zn26—O13ix | 1.6461 (3) |
Zn12—O26iii | 2.2244 (4) | Zn26—O13xix | 1.6461 (3) |
Zn13—O1ix | 1.4982 (4) | Zn27—O26i | 1.6383 (5) |
Zn13—O14x | 2.1489 (4) | Zn27—O26xx | 1.6383 (5) |
Zn13—O14xi | 2.1489 (4) | Zn27—O27v | 2.4412 (5) |
Zn13—O16 | 2.2187 (7) | Zn27—O27vi | 2.4412 (5) |
Zn14—O1xii | 2.1243 (3) | ||
O2—Zn1—O14i | 97.382 (14) | O14xi—Zn13—O16 | 86.383 (7) |
O2—Zn1—O15ii | 104.209 (8) | O1xii—Zn14—O1xiii | 99.977 (10) |
O2—Zn1—O15iii | 104.209 (8) | O1xii—Zn14—O2ix | 129.921 (5) |
O2—Zn1—O15iv | 168.0382 (15) | O1xii—Zn14—O17 | 91.738 (7) |
O14i—Zn1—O15ii | 125.351 (6) | O1xiii—Zn14—O2ix | 129.921 (5) |
O14i—Zn1—O15iii | 125.351 (6) | O1xiii—Zn14—O17 | 91.738 (7) |
O14i—Zn1—O15iv | 70.656 (13) | O2ix—Zn14—O17 | 83.780 (12) |
O15ii—Zn1—O15iii | 97.037 (11) | O2xiv—Zn15—O2xv | 99.570 (9) |
O15ii—Zn1—O15iv | 83.533 (6) | O2xiv—Zn15—O3ix | 129.532 (4) |
O15iii—Zn1—O15iv | 83.533 (6) | O2xiv—Zn15—O18 | 97.284 (8) |
O3—Zn2—O14iv | 167.1639 (16) | O2xv—Zn15—O3ix | 129.532 (4) |
O3—Zn2—O15i | 99.374 (14) | O2xv—Zn15—O18 | 97.284 (8) |
O3—Zn2—O16v | 105.683 (8) | O3ix—Zn15—O18 | 88.332 (11) |
O3—Zn2—O16vi | 105.683 (8) | O3xii—Zn16—O3xiii | 98.220 (9) |
O14iv—Zn2—O15i | 67.790 (13) | O3xii—Zn16—O4ix | 128.984 (4) |
O14iv—Zn2—O16v | 82.576 (6) | O3xii—Zn16—O19 | 100.251 (8) |
O14iv—Zn2—O16vi | 82.576 (6) | O3xiii—Zn16—O4ix | 128.984 (4) |
O15i—Zn2—O16v | 123.550 (5) | O3xiii—Zn16—O19 | 100.251 (8) |
O15i—Zn2—O16vi | 123.550 (5) | O4ix—Zn16—O19 | 90.272 (10) |
O16v—Zn2—O16vi | 97.028 (11) | O4xiv—Zn17—O4xv | 97.856 (9) |
O4—Zn3—O16i | 99.899 (14) | O4xiv—Zn17—O5ix | 128.767 (4) |
O4—Zn3—O17v | 107.084 (8) | O4xiv—Zn17—O20 | 100.610 (8) |
O4—Zn3—O17vi | 107.084 (8) | O4xv—Zn17—O5ix | 128.767 (4) |
O16i—Zn3—O17v | 122.246 (6) | O4xv—Zn17—O20 | 100.610 (8) |
O16i—Zn3—O17vi | 122.246 (6) | O5ix—Zn17—O20 | 91.353 (10) |
O17v—Zn3—O17vi | 97.144 (11) | O5xii—Zn18—O5xiii | 98.398 (9) |
O5vii—Zn4—O17i | 101.996 (14) | O5xii—Zn18—O6ix | 128.412 (4) |
O5vii—Zn4—O18ii | 109.660 (7) | O5xii—Zn18—O21 | 100.311 (8) |
O5vii—Zn4—O18iii | 109.660 (7) | O5xiii—Zn18—O6ix | 128.412 (4) |
O17i—Zn4—O18ii | 119.633 (6) | O5xiii—Zn18—O21 | 100.311 (8) |
O17i—Zn4—O18iii | 119.633 (6) | O6ix—Zn18—O21 | 92.141 (11) |
O18ii—Zn4—O18iii | 96.191 (11) | O6xii—Zn19—O6xiii | 98.520 (9) |
O6—Zn5—O18i | 105.737 (14) | O6xii—Zn19—O7ix | 128.320 (4) |
O6—Zn5—O19v | 112.851 (7) | O6xii—Zn19—O22 | 100.411 (8) |
O6—Zn5—O19vi | 112.851 (7) | O6xiii—Zn19—O7ix | 128.320 (4) |
O18i—Zn5—O19v | 115.420 (6) | O6xiii—Zn19—O22 | 100.411 (8) |
O18i—Zn5—O19vi | 115.420 (6) | O7ix—Zn19—O22 | 92.105 (11) |
O19v—Zn5—O19vi | 94.671 (12) | O7xiv—Zn20—O7xv | 97.867 (9) |
O7—Zn6—O19i | 108.836 (14) | O7xiv—Zn20—O8ix | 128.606 (4) |
O7—Zn6—O20ii | 115.298 (7) | O7xiv—Zn20—O23 | 100.488 (8) |
O7—Zn6—O20iii | 115.298 (7) | O7xv—Zn20—O8ix | 128.606 (4) |
O19i—Zn6—O20ii | 111.494 (6) | O7xv—Zn20—O23 | 100.488 (8) |
O19i—Zn6—O20iii | 111.494 (6) | O8ix—Zn20—O23 | 92.142 (11) |
O20ii—Zn6—O20iii | 93.831 (12) | O8xii—Zn21—O8xiii | 97.311 (9) |
O8—Zn7—O20i | 110.298 (14) | O8xii—Zn21—O9ix | 128.185 (4) |
O8—Zn7—O21v | 116.347 (6) | O8xii—Zn21—O24 | 100.540 (8) |
O8—Zn7—O21vi | 116.347 (6) | O8xiii—Zn21—O9ix | 128.185 (4) |
O20i—Zn7—O21v | 109.471 (6) | O8xiii—Zn21—O24 | 100.540 (8) |
O20i—Zn7—O21vi | 109.471 (6) | O9ix—Zn21—O24 | 94.560 (11) |
O21v—Zn7—O21vi | 93.797 (12) | O9xii—Zn22—O9xiii | 96.517 (9) |
O9—Zn8—O21i | 110.900 (14) | O9xii—Zn22—O10ix | 126.157 (4) |
O9—Zn8—O22v | 116.456 (6) | O9xii—Zn22—O25xvi | 101.500 (8) |
O9—Zn8—O22vi | 116.456 (6) | O9xiii—Zn22—O10ix | 126.157 (4) |
O21i—Zn8—O22v | 108.979 (6) | O9xiii—Zn22—O25xvi | 101.500 (8) |
O21i—Zn8—O22vi | 108.979 (6) | O10ix—Zn22—O25xvi | 100.177 (10) |
O22v—Zn8—O22vi | 93.777 (12) | O10xiv—Zn23—O10xv | 93.129 (9) |
O10—Zn9—O22i | 111.064 (14) | O10xiv—Zn23—O11ix | 123.125 (4) |
O10—Zn9—O23ii | 116.454 (6) | O10xiv—Zn23—O26 | 103.540 (9) |
O10—Zn9—O23iii | 116.454 (6) | O10xv—Zn23—O11ix | 123.125 (4) |
O22i—Zn9—O23ii | 109.002 (6) | O10xv—Zn23—O26 | 103.540 (9) |
O22i—Zn9—O23iii | 109.002 (6) | O11ix—Zn23—O26 | 107.453 (9) |
O23ii—Zn9—O23iii | 93.513 (12) | O11xii—Zn24—O11xiii | 86.646 (9) |
O11—Zn10—O23i | 110.122 (14) | O11xii—Zn24—O12ix | 120.726 (4) |
O11—Zn10—O24v | 116.781 (6) | O11xii—Zn24—O27 | 105.248 (10) |
O11—Zn10—O24vi | 116.781 (6) | O11xiii—Zn24—O12ix | 120.726 (4) |
O23i—Zn10—O24v | 109.289 (6) | O11xiii—Zn24—O27 | 105.248 (10) |
O23i—Zn10—O24vi | 109.289 (6) | O12ix—Zn24—O27 | 114.194 (7) |
O24v—Zn10—O24vi | 93.417 (12) | O12xiv—Zn25—O12xv | 88.424 (9) |
O12—Zn11—O24i | 108.235 (14) | O12xiv—Zn25—O12xvii | 78.729 (11) |
O12—Zn11—O25ii | 117.150 (7) | O12xiv—Zn25—O12xviii | 140.991 (8) |
O12—Zn11—O25iii | 117.150 (7) | O12xiv—Zn25—O13ix | 109.504 (4) |
O24i—Zn11—O25ii | 109.958 (6) | O12xv—Zn25—O12xvii | 140.991 (8) |
O24i—Zn11—O25iii | 109.958 (6) | O12xv—Zn25—O12xviii | 78.729 (11) |
O25ii—Zn11—O25iii | 93.664 (12) | O12xv—Zn25—O13ix | 109.504 (4) |
O13vii—Zn12—O25viii | 106.877 (14) | O12xvii—Zn25—O12xviii | 88.424 (9) |
O13vii—Zn12—O26ii | 117.148 (7) | O12xvii—Zn25—O13ix | 109.504 (4) |
O13vii—Zn12—O26iii | 117.148 (7) | O12xviii—Zn25—O13ix | 109.504 (4) |
O25viii—Zn12—O26ii | 110.639 (6) | O13ix—Zn26—O13xix | 162.515 (4) |
O25viii—Zn12—O26iii | 110.639 (6) | O26i—Zn27—O26xx | 135.116 (10) |
O26ii—Zn12—O26iii | 94.012 (12) | O26i—Zn27—O27v | 106.535 (5) |
O1ix—Zn13—O14x | 128.224 (5) | O26i—Zn27—O27vi | 106.535 (5) |
O1ix—Zn13—O14xi | 128.224 (5) | O26xx—Zn27—O27v | 106.535 (5) |
O1ix—Zn13—O16 | 76.834 (12) | O26xx—Zn27—O27vi | 106.535 (5) |
O14x—Zn13—O14xi | 98.426 (11) | O27v—Zn27—O27vi | 83.592 (12) |
O14x—Zn13—O16 | 86.383 (7) |
Symmetry codes: (i) −x, −y+1, z−1/2; (ii) −x−1/2, −y+1/2, z−1/2; (iii) −x+1/2, −y+1/2, z−1/2; (iv) −x, y, −z+1/2; (v) −x−1/2, −y+3/2, z−1/2; (vi) −x+1/2, −y+3/2, z−1/2; (vii) x, y−1, z; (viii) −x, −y, z−1/2; (ix) −x, −y+1, z+1/2; (x) x−1/2, −y+3/2, −z+1; (xi) x+1/2, −y+3/2, −z+1; (xii) −x−1/2, −y+3/2, z+1/2; (xiii) −x+1/2, −y+3/2, z+1/2; (xiv) −x−1/2, −y+1/2, z+1/2; (xv) −x+1/2, −y+1/2, z+1/2; (xvi) x, y+1, z; (xvii) x−1/2, −y+1/2, −z+1; (xviii) x+1/2, −y+1/2, −z+1; (xix) −x+1, −y+1, z+1/2; (xx) x, −y+1, −z+1. |
(m28) top
Crystal data top
O31Zn30 | V = 5788.4 (12) Å3 |
Mr = 2457.4 | Z = 8 |
Orthorhombic, Cmcm | F(000) = 9184 |
Hall symbol: -C -2x;-2yc;-2zc | Dx = 5.640 Mg m−3 |
a = 3.2543 (3) Å | Cu Kα radiation |
b = 19.799 (2) Å | T = 293 K |
c = 89.838 (15) Å | colourless |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.123 | 21 parameters |
Rwp = 0.165 | 0 restraints |
Rexp = 0.042 | 0 constraints |
R(F) = 0.065 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.044 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Lorentzian | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0 | 0.382353 | 0.001394 | 0.01* | |
Zn2 | 0 | 0.005582 | 0.017796 | 0.01* | |
Zn3 | 0 | 0.629185 | 0.034137 | 0.01* | |
Zn4 | 0 | 0.252532 | 0.05063 | 0.01* | |
Zn5 | 0 | 0.875112 | 0.067403 | 0.01* | |
Zn6 | 0 | 0.496847 | 0.084401 | 0.01* | |
Zn7 | 0 | 0.118127 | 0.101411 | 0.01* | |
Zn8 | 0 | 0.73955 | 0.118195 | 0.01* | |
Zn9 | 0 | 0.361535 | 0.134634 | 0.01* | |
Zn10 | 0 | 0.98407 | 0.150788 | 0.01* | |
Zn11 | 0 | 0.606758 | 0.166848 | 0.01* | |
Zn12 | 0 | 0.229144 | 0.183022 | 0.01* | |
Zn13 | 0 | 0.851099 | 0.199443 | 0.01* | |
Zn14 | 0 | 0.473015 | 0.216127 | 0.01* | |
Zn15 | 0 | 0.095657 | 0.233012 | 0.01* | |
Zn16 | 0 | 0.759862 | 0.515201 | 0.01* | |
Zn17 | 0 | 0.137992 | 0.531949 | 0.01* | |
Zn18 | 0 | 0.516256 | 0.548671 | 0.01* | |
Zn19 | 0 | 0.894131 | 0.565192 | 0.01* | |
Zn20 | 0 | 0.271407 | 0.581485 | 0.01* | |
Zn21 | 0 | 0.648319 | 0.597692 | 0.01* | |
Zn22 | 0 | 0.025372 | 0.614024 | 0.01* | |
Zn23 | 0 | 0.40298 | 0.630612 | 0.01* | |
Zn24 | 0 | 0.781159 | 0.647437 | 0.01* | |
Zn25 | 0 | 0.159487 | 0.664373 | 0.01* | |
Zn26 | 0 | 0.537347 | 0.681319 | 0.01* | |
Zn27 | 0 | 0.914278 | 0.698283 | 0.01* | |
Zn28 | 0 | 0.290228 | 0.715356 | 0.01* | |
Zn29 | 0 | 0.665514 | 0.732608 | 0.01* | |
Zn30 | 0 | 0.067745 | 0.75 | 0.01* | 0.5 |
Zn31 | 0.5 | 0.951155 | 0.75 | 0.01* | 0.5 |
Zn32 | 0 | 0.696322 | 0.25 | 0.01* | |
O1 | 0 | 0.696202 | 0.009637 | 0.02* | |
O2 | 0 | 0.323181 | 0.024723 | 0.02* | |
O3 | 0 | 0.948753 | 0.039898 | 0.02* | |
O4 | 0 | 0.572712 | 0.055464 | 0.02* | |
O5 | 0 | 0.196291 | 0.071425 | 0.02* | |
O6 | 0 | 0.820498 | 0.087591 | 0.02* | |
O7 | 0 | 0.444793 | 0.103852 | 0.02* | |
O8 | 0 | 0.067836 | 0.120291 | 0.02* | |
O9 | 0 | 0.689409 | 0.137006 | 0.02* | |
O10 | 0 | 0.311017 | 0.153844 | 0.02* | |
O11 | 0 | 0.934155 | 0.170404 | 0.02* | |
O12 | 0 | 0.558296 | 0.186378 | 0.02* | |
O13 | 0 | 0.18125 | 0.201884 | 0.02* | |
O14 | 0 | 0.801826 | 0.217431 | 0.02* | |
O15 | 0 | 0.421775 | 0.233476 | 0.02* | |
O16 | 0 | 0.044514 | 0.25 | 0.02* | |
O17 | 0 | 0.069393 | 0.505743 | 0.02* | |
O18 | 0 | 0.444038 | 0.521575 | 0.02* | |
O19 | 0 | 0.819907 | 0.537697 | 0.02* | |
O20 | 0 | 0.195837 | 0.553833 | 0.02* | |
O21 | 0 | 0.57127 | 0.569858 | 0.02* | |
O22 | 0 | 0.946838 | 0.585853 | 0.02* | |
O23 | 0 | 0.323449 | 0.601921 | 0.02* | |
O24 | 0 | 0.701107 | 0.618026 | 0.02* | |
O25 | 0 | 0.078905 | 0.634049 | 0.02* | |
O26 | 0 | 0.456086 | 0.649981 | 0.02* | |
O27 | 0 | 0.832838 | 0.666025 | 0.02* | |
O28 | 0 | 0.209964 | 0.682431 | 0.02* | |
O29 | 0 | 0.587924 | 0.699248 | 0.02* | |
O30 | 0 | 0.96627 | 0.716263 | 0.02* | |
O31 | 0 | 0.343946 | 0.733206 | 0.02* | |
O32 | 0 | 0.719968 | 0.75 | 0.02* |
Geometric parameters (Å, º) top
Zn1—O1i | 1.8442 (3) | Zn16—O19 | 2.3447 (6) |
Zn1—O2 | 2.4011 (6) | Zn17—O2xiii | 1.9131 (2) |
Zn1—O17ii | 1.9269 (2) | Zn17—O2xiv | 1.9131 (2) |
Zn1—O17iii | 1.9269 (2) | Zn17—O3xii | 1.8600 (3) |
Zn1—O18iv | 2.3978 (6) | Zn17—O20 | 2.2753 (6) |
Zn2—O3v | 2.2822 (6) | Zn18—O3x | 1.9362 (3) |
Zn2—O17vi | 1.8374 (3) | Zn18—O3xi | 1.9362 (3) |
Zn2—O17iv | 2.4634 (6) | Zn18—O4xii | 1.8642 (3) |
Zn2—O18ii | 1.9385 (2) | Zn18—O21 | 2.1930 (6) |
Zn2—O18iii | 1.9385 (2) | Zn19—O4x | 1.9602 (3) |
Zn3—O4 | 2.2184 (6) | Zn19—O4xi | 1.9602 (3) |
Zn3—O18vii | 1.8372 (3) | Zn19—O5xii | 1.8758 (3) |
Zn3—O19viii | 1.9406 (3) | Zn19—O22 | 2.1294 (5) |
Zn3—O19ix | 1.9406 (3) | Zn20—O5xiii | 1.9681 (3) |
Zn4—O5 | 2.1749 (5) | Zn20—O5xiv | 1.9681 (3) |
Zn4—O19vii | 1.8458 (3) | Zn20—O6xii | 1.9005 (3) |
Zn4—O20ii | 1.9430 (3) | Zn20—O23 | 2.1053 (5) |
Zn4—O20iii | 1.9430 (3) | Zn21—O6x | 1.9627 (3) |
Zn5—O6 | 2.1115 (5) | Zn21—O6xi | 1.9627 (3) |
Zn5—O20vii | 1.8600 (3) | Zn21—O7xii | 1.9248 (4) |
Zn5—O21viii | 1.9553 (3) | Zn21—O24 | 2.1046 (5) |
Zn5—O21ix | 1.9553 (3) | Zn22—O7xiii | 1.9574 (3) |
Zn6—O7 | 2.0287 (5) | Zn22—O7xiv | 1.9574 (3) |
Zn6—O21vii | 1.8777 (4) | Zn22—O8xv | 1.9294 (4) |
Zn6—O22viii | 1.9768 (3) | Zn22—O25 | 2.0880 (5) |
Zn6—O22ix | 1.9768 (3) | Zn23—O8xiii | 1.9599 (3) |
Zn7—O8 | 1.9668 (5) | Zn23—O8xiv | 1.9599 (3) |
Zn7—O22vii | 1.8995 (4) | Zn23—O9xii | 1.9173 (3) |
Zn7—O23ii | 1.9969 (3) | Zn23—O26 | 2.0331 (5) |
Zn7—O23iii | 1.9969 (3) | Zn24—O9x | 1.9660 (3) |
Zn8—O9 | 1.9600 (5) | Zn24—O9xi | 1.9660 (3) |
Zn8—O23vii | 1.9218 (4) | Zn24—O10xii | 1.9136 (3) |
Zn8—O24viii | 2.0071 (3) | Zn24—O27 | 1.9585 (5) |
Zn8—O24ix | 2.0071 (3) | Zn25—O10xiii | 1.9706 (3) |
Zn9—O10 | 1.9947 (5) | Zn25—O10xiv | 1.9706 (3) |
Zn9—O24vii | 1.9402 (4) | Zn25—O11xii | 1.9316 (4) |
Zn9—O25ii | 2.0102 (3) | Zn25—O28 | 1.9054 (5) |
Zn9—O25iii | 2.0102 (3) | Zn26—O11x | 1.9818 (3) |
Zn10—O11 | 2.0205 (5) | Zn26—O11xi | 1.9818 (3) |
Zn10—O25vii | 1.9535 (4) | Zn26—O12xii | 1.9474 (4) |
Zn10—O26viii | 2.0141 (3) | Zn26—O29 | 1.8966 (5) |
Zn10—O26ix | 2.0141 (3) | Zn27—O12x | 2.0215 (3) |
Zn11—O12 | 1.9998 (5) | Zn27—O12xi | 2.0215 (3) |
Zn11—O26vii | 1.9607 (4) | Zn27—O13xii | 1.9188 (4) |
Zn11—O27viii | 2.0207 (3) | Zn27—O30 | 1.9154 (5) |
Zn11—O27ix | 2.0207 (3) | Zn28—O13xiii | 2.1051 (3) |
Zn12—O13 | 1.9418 (5) | Zn28—O13xiv | 2.1051 (3) |
Zn12—O27vii | 1.9590 (4) | Zn28—O14xii | 1.8321 (4) |
Zn12—O28ii | 2.0258 (3) | Zn28—O31 | 1.9242 (5) |
Zn12—O28iii | 2.0258 (3) | Zn29—O14x | 2.2192 (3) |
Zn13—O14 | 1.8876 (5) | Zn29—O14xi | 2.2192 (3) |
Zn13—O28vii | 1.9487 (4) | Zn29—O15xii | 1.7300 (3) |
Zn13—O29viii | 2.0262 (3) | Zn29—O32 | 1.8983 (4) |
Zn13—O29ix | 2.0262 (3) | Zn30—O15xiii | 2.2123 (4) |
Zn14—O15 | 1.8597 (4) | Zn30—O15xiv | 2.2123 (4) |
Zn14—O29vii | 1.9378 (4) | Zn30—O15xvi | 2.2123 (4) |
Zn14—O30viii | 2.0231 (3) | Zn30—O15xvii | 2.2123 (4) |
Zn14—O30ix | 2.0231 (3) | Zn30—O16xv | 2.2226 (4) |
Zn15—O16 | 1.8315 (4) | Zn31—O16xii | 1.6294 (3) |
Zn15—O30vii | 1.9410 (4) | Zn31—O16xviii | 1.6294 (3) |
Zn15—O31ii | 2.0194 (3) | Zn32—O31vii | 1.7064 (4) |
Zn15—O31iii | 2.0194 (3) | Zn32—O31xix | 1.7064 (4) |
Zn16—O1x | 1.9116 (2) | Zn32—O32viii | 2.3226 (3) |
Zn16—O1xi | 1.9116 (2) | Zn32—O32ix | 2.3226 (3) |
Zn16—O2xii | 1.8534 (3) | ||
O1i—Zn1—O2 | 93.299 (10) | O1x—Zn16—O19 | 89.694 (5) |
O1i—Zn1—O17ii | 121.810 (3) | O1xi—Zn16—O2xii | 121.627 (3) |
O1i—Zn1—O17iii | 121.810 (3) | O1xi—Zn16—O19 | 89.694 (5) |
O1i—Zn1—O18iv | 88.116 (10) | O2xii—Zn16—O19 | 92.979 (9) |
O2—Zn1—O17ii | 93.723 (5) | O2xiii—Zn17—O2xiv | 116.537 (6) |
O2—Zn1—O17iii | 93.723 (5) | O2xiii—Zn17—O3xii | 120.087 (3) |
O2—Zn1—O18iv | 178.5849 (1) | O2xiii—Zn17—O20 | 95.218 (5) |
O17ii—Zn1—O17iii | 115.221 (6) | O2xiv—Zn17—O3xii | 120.087 (3) |
O17ii—Zn1—O18iv | 85.524 (5) | O2xiv—Zn17—O20 | 95.218 (5) |
O17iii—Zn1—O18iv | 85.524 (5) | O3xii—Zn17—O20 | 97.645 (9) |
O3v—Zn2—O17vi | 96.570 (10) | O3x—Zn18—O3xi | 114.363 (7) |
O3v—Zn2—O17iv | 178.6830 (1) | O3x—Zn18—O4xii | 118.123 (3) |
O3v—Zn2—O18ii | 95.815 (4) | O3x—Zn18—O21 | 100.113 (6) |
O3v—Zn2—O18iii | 95.815 (4) | O3xi—Zn18—O4xii | 118.123 (3) |
O17vi—Zn2—O17iv | 84.747 (10) | O3xi—Zn18—O21 | 100.113 (6) |
O17vi—Zn2—O18ii | 121.260 (3) | O4xii—Zn18—O21 | 100.672 (8) |
O17vi—Zn2—O18iii | 121.260 (3) | O4x—Zn19—O4xi | 112.217 (7) |
O17iv—Zn2—O18ii | 83.479 (5) | O4x—Zn19—O5xii | 116.919 (2) |
O17iv—Zn2—O18iii | 83.479 (5) | O4x—Zn19—O22 | 102.974 (6) |
O18ii—Zn2—O18iii | 114.149 (6) | O4xi—Zn19—O5xii | 116.919 (2) |
O4—Zn3—O18vii | 97.632 (10) | O4xi—Zn19—O22 | 102.974 (6) |
O4—Zn3—O19viii | 96.860 (4) | O5xii—Zn19—O22 | 101.977 (8) |
O4—Zn3—O19ix | 96.860 (4) | O5xiii—Zn20—O5xiv | 111.534 (8) |
O18vii—Zn3—O19viii | 120.737 (3) | O5xiii—Zn20—O6xii | 116.339 (2) |
O18vii—Zn3—O19ix | 120.737 (3) | O5xiii—Zn20—O23 | 103.970 (6) |
O19viii—Zn3—O19ix | 113.961 (6) | O5xiv—Zn20—O6xii | 116.339 (2) |
O5—Zn4—O19vii | 98.214 (10) | O5xiv—Zn20—O23 | 103.970 (6) |
O5—Zn4—O20ii | 98.173 (4) | O6xii—Zn20—O23 | 102.526 (8) |
O5—Zn4—O20iii | 98.173 (4) | O6x—Zn21—O6xi | 111.997 (8) |
O19vii—Zn4—O20ii | 120.134 (3) | O6x—Zn21—O7xii | 115.735 (2) |
O19vii—Zn4—O20iii | 120.134 (3) | O6x—Zn21—O24 | 104.188 (6) |
O20ii—Zn4—O20iii | 113.738 (7) | O6xi—Zn21—O7xii | 115.735 (2) |
O6—Zn5—O20vii | 100.150 (10) | O6xi—Zn21—O24 | 104.188 (6) |
O6—Zn5—O21viii | 100.437 (4) | O7xii—Zn21—O24 | 103.066 (8) |
O6—Zn5—O21ix | 100.437 (4) | O7xiii—Zn22—O7xiv | 112.455 (8) |
O20vii—Zn5—O21viii | 118.946 (3) | O7xiii—Zn22—O8xv | 115.143 (2) |
O20vii—Zn5—O21ix | 118.946 (3) | O7xiii—Zn22—O25 | 104.421 (6) |
O21viii—Zn5—O21ix | 112.644 (7) | O7xiv—Zn22—O8xv | 115.143 (2) |
O7—Zn6—O21vii | 103.559 (10) | O7xiv—Zn22—O25 | 104.421 (6) |
O7—Zn6—O22viii | 103.279 (4) | O8xv—Zn22—O25 | 103.539 (8) |
O7—Zn6—O22ix | 103.279 (4) | O8xiii—Zn23—O8xiv | 112.242 (8) |
O21vii—Zn6—O22viii | 116.810 (3) | O8xiii—Zn23—O9xii | 115.025 (2) |
O21vii—Zn6—O22ix | 116.810 (3) | O8xiii—Zn23—O26 | 104.622 (6) |
O22viii—Zn6—O22ix | 110.795 (7) | O8xiv—Zn23—O9xii | 115.025 (2) |
O8—Zn7—O22vii | 106.963 (10) | O8xiv—Zn23—O26 | 104.622 (6) |
O8—Zn7—O23ii | 105.871 (4) | O9xii—Zn23—O26 | 103.709 (8) |
O8—Zn7—O23iii | 105.871 (4) | O9x—Zn24—O9xi | 111.710 (8) |
O22vii—Zn7—O23ii | 114.151 (4) | O9x—Zn24—O10xii | 115.217 (2) |
O22vii—Zn7—O23iii | 114.151 (4) | O9x—Zn24—O27 | 104.570 (6) |
O23ii—Zn7—O23iii | 109.139 (7) | O9xi—Zn24—O10xii | 115.217 (2) |
O9—Zn8—O23vii | 109.099 (10) | O9xi—Zn24—O27 | 104.570 (6) |
O9—Zn8—O24viii | 107.640 (3) | O10xii—Zn24—O27 | 103.992 (8) |
O9—Zn8—O24ix | 107.640 (3) | O10xiii—Zn25—O10xiv | 111.318 (8) |
O23vii—Zn8—O24viii | 111.975 (4) | O10xiii—Zn25—O11xii | 114.778 (2) |
O23vii—Zn8—O24ix | 111.975 (4) | O10xiii—Zn25—O28 | 104.669 (6) |
O24viii—Zn8—O24ix | 108.330 (7) | O10xiv—Zn25—O11xii | 114.778 (2) |
O10—Zn9—O24vii | 110.170 (10) | O10xiv—Zn25—O28 | 104.669 (6) |
O10—Zn9—O25ii | 108.468 (3) | O11xii—Zn25—O28 | 105.344 (8) |
O10—Zn9—O25iii | 108.468 (3) | O11x—Zn26—O11xi | 110.379 (8) |
O24vii—Zn9—O25ii | 110.787 (4) | O11x—Zn26—O12xii | 113.099 (2) |
O24vii—Zn9—O25iii | 110.787 (4) | O11x—Zn26—O29 | 105.658 (6) |
O25ii—Zn9—O25iii | 108.082 (7) | O11xi—Zn26—O12xii | 113.099 (2) |
O11—Zn10—O25vii | 111.053 (10) | O11xi—Zn26—O29 | 105.658 (6) |
O11—Zn10—O26viii | 108.611 (3) | O12xii—Zn26—O29 | 108.373 (7) |
O11—Zn10—O26ix | 108.611 (3) | O12x—Zn27—O12xi | 107.207 (9) |
O25vii—Zn10—O26viii | 110.351 (4) | O12x—Zn27—O13xii | 110.7309 (17) |
O25vii—Zn10—O26ix | 110.351 (4) | O12x—Zn27—O30 | 107.567 (6) |
O26viii—Zn10—O26ix | 107.775 (7) | O12xi—Zn27—O13xii | 110.7309 (17) |
O12—Zn11—O26vii | 111.937 (10) | O12xi—Zn27—O30 | 107.567 (6) |
O12—Zn11—O27viii | 108.426 (3) | O13xii—Zn27—O30 | 112.803 (7) |
O12—Zn11—O27ix | 108.426 (3) | O13xiii—Zn28—O13xiv | 101.241 (9) |
O26vii—Zn11—O27viii | 110.322 (4) | O13xiii—Zn28—O14xii | 108.9881 (15) |
O26vii—Zn11—O27ix | 110.322 (4) | O13xiii—Zn28—O31 | 109.321 (7) |
O27viii—Zn11—O27ix | 107.264 (7) | O13xiv—Zn28—O14xii | 108.9881 (15) |
O13—Zn12—O27vii | 111.981 (10) | O13xiv—Zn28—O31 | 109.321 (7) |
O13—Zn12—O28ii | 108.270 (3) | O14xii—Zn28—O31 | 117.714 (6) |
O13—Zn12—O28iii | 108.270 (3) | O14x—Zn29—O14xi | 94.313 (9) |
O27vii—Zn12—O28ii | 110.633 (4) | O14x—Zn29—O15xii | 108.5894 (18) |
O27vii—Zn12—O28iii | 110.633 (4) | O14x—Zn29—O32 | 109.890 (7) |
O28ii—Zn12—O28iii | 106.874 (7) | O14xi—Zn29—O15xii | 108.5894 (18) |
O14—Zn13—O28vii | 110.535 (10) | O14xi—Zn29—O32 | 109.890 (7) |
O14—Zn13—O29viii | 108.381 (3) | O15xii—Zn29—O32 | 122.023 (6) |
O14—Zn13—O29ix | 108.381 (3) | O15xiii—Zn30—O15xiv | 94.697 (10) |
O28vii—Zn13—O29viii | 111.278 (4) | O15xiii—Zn30—O15xvi | 84.291 (10) |
O28vii—Zn13—O29ix | 111.278 (4) | O15xiii—Zn30—O15xvii | 169.2365 (14) |
O29viii—Zn13—O29ix | 106.845 (7) | O15xiii—Zn30—O16xv | 95.3817 (7) |
O15—Zn14—O29vii | 108.431 (10) | O15xiv—Zn30—O15xvi | 169.2365 (14) |
O15—Zn14—O30viii | 108.608 (4) | O15xiv—Zn30—O15xvii | 84.291 (10) |
O15—Zn14—O30ix | 108.608 (4) | O15xiv—Zn30—O16xv | 95.3817 (7) |
O29vii—Zn14—O30viii | 112.006 (4) | O15xvi—Zn30—O15xvii | 94.697 (10) |
O29vii—Zn14—O30ix | 112.006 (4) | O15xvi—Zn30—O16xv | 95.3817 (7) |
O30viii—Zn14—O30ix | 107.084 (7) | O15xvii—Zn30—O16xv | 95.3817 (7) |
O16—Zn15—O30vii | 107.262 (10) | O16xii—Zn31—O16xviii | 173.9666 (8) |
O16—Zn15—O31ii | 108.675 (4) | O31vii—Zn32—O31xix | 124.293 (9) |
O16—Zn15—O31iii | 108.675 (4) | O31vii—Zn32—O32viii | 109.475 (4) |
O30vii—Zn15—O31ii | 112.381 (4) | O31vii—Zn32—O32ix | 109.475 (4) |
O30vii—Zn15—O31iii | 112.381 (4) | O31xix—Zn32—O32viii | 109.475 (4) |
O31ii—Zn15—O31iii | 107.368 (7) | O31xix—Zn32—O32ix | 109.475 (4) |
O1x—Zn16—O1xi | 116.684 (6) | O32viii—Zn32—O32ix | 88.944 (7) |
O1x—Zn16—O2xii | 121.627 (3) |
Symmetry codes: (i) x, −y+1, −z; (ii) −x−1/2, −y+1/2, z−1/2; (iii) −x+1/2, −y+1/2, z−1/2; (iv) −x, y, −z+1/2; (v) x, y−1, z; (vi) −x, −y, z−1/2; (vii) −x, −y+1, z−1/2; (viii) −x−1/2, −y+3/2, z−1/2; (ix) −x+1/2, −y+3/2, z−1/2; (x) −x−1/2, −y+3/2, z+1/2; (xi) −x+1/2, −y+3/2, z+1/2; (xii) −x, −y+1, z+1/2; (xiii) −x−1/2, −y+1/2, z+1/2; (xiv) −x+1/2, −y+1/2, z+1/2; (xv) −x, −y, z+1/2; (xvi) x−1/2, −y+1/2, −z+1; (xvii) x+1/2, −y+1/2, −z+1; (xviii) −x+1, −y+1, z+1/2; (xix) x, −y+1, −z+1. |
(m33) top
Crystal data top
O36Zn35 | V = 6724.4 (12) Å3 |
Mr = 2864.3 | Z = 8 |
Orthorhombic, Cmcm | F(000) = 10704 |
Hall symbol: -C -2x;-2yc;-2zc | Dx = 5.658 Mg m−3 |
a = 3.2514 (2) Å | Cu Kα radiation |
b = 19.7971 (19) Å | T = 293 K |
c = 104.467 (14) Å | colourless |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.104 | 21 parameters |
Rwp = 0.138 | 0 restraints |
Rexp = 0.039 | 0 constraints |
R(F) = 0.073 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.021 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Lorentzian | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0 | 0.193955 | 0.008257 | 0.01* | |
Zn2 | 0 | 0.816682 | 0.022314 | 0.01* | |
Zn3 | 0 | 0.439574 | 0.03637 | 0.01* | |
Zn4 | 0 | 0.062228 | 0.050541 | 0.01* | |
Zn5 | 0 | 0.684337 | 0.06489 | 0.01* | |
Zn6 | 0 | 0.305834 | 0.079395 | 0.01* | |
Zn7 | 0 | 0.926922 | 0.093954 | 0.01* | |
Zn8 | 0 | 0.547973 | 0.108429 | 0.01* | |
Zn9 | 0 | 0.16935 | 0.122714 | 0.01* | |
Zn10 | 0 | 0.791238 | 0.136779 | 0.01* | |
Zn11 | 0 | 0.413571 | 0.150676 | 0.01* | |
Zn12 | 0 | 0.036086 | 0.164513 | 0.01* | |
Zn13 | 0 | 0.658484 | 0.178407 | 0.01* | |
Zn14 | 0 | 0.280623 | 0.192441 | 0.01* | |
Zn15 | 0 | 0.902635 | 0.206646 | 0.01* | |
Zn16 | 0 | 0.524915 | 0.221006 | 0.01* | |
Zn17 | 0 | 0.147986 | 0.235475 | 0.01* | |
Zn18 | 0 | 0.571713 | 0.5059 | 0.01* | |
Zn19 | 0 | 0.950018 | 0.520185 | 0.01* | |
Zn20 | 0 | 0.328689 | 0.534541 | 0.01* | |
Zn21 | 0 | 0.707381 | 0.548861 | 0.01* | |
Zn22 | 0 | 0.085754 | 0.563053 | 0.01* | |
Zn23 | 0 | 0.463649 | 0.577094 | 0.01* | |
Zn24 | 0 | 0.84115 | 0.591045 | 0.01* | |
Zn25 | 0 | 0.218543 | 0.605019 | 0.01* | |
Zn26 | 0 | 0.596144 | 0.61912 | 0.01* | |
Zn27 | 0 | 0.974143 | 0.633391 | 0.01* | |
Zn28 | 0 | 0.352477 | 0.647803 | 0.01* | |
Zn29 | 0 | 0.730859 | 0.662285 | 0.01* | |
Zn30 | 0 | 0.108884 | 0.676777 | 0.01* | |
Zn31 | 0 | 0.486217 | 0.69127 | 0.01* | |
Zn32 | 0 | 0.86272 | 0.705804 | 0.01* | |
Zn33 | 0 | 0.238494 | 0.720432 | 0.01* | |
Zn34 | 0 | 0.613788 | 0.735176 | 0.01* | |
Zn35 | 0 | 0.018029 | 0.75 | 0.01* | 0.5 |
Zn36 | 0.5 | 0.891774 | 0.75 | 0.01* | 0.5 |
Zn37 | 0 | 0.74607 | 0.25 | 0.01* | |
O1 | 0 | 0.505799 | 0.014933 | 0.02* | |
O2 | 0 | 0.131513 | 0.028032 | 0.02* | |
O3 | 0 | 0.756017 | 0.041246 | 0.02* | |
O4 | 0 | 0.379364 | 0.054722 | 0.02* | |
O5 | 0 | 0.002393 | 0.068458 | 0.02* | |
O6 | 0 | 0.625876 | 0.082349 | 0.02* | |
O7 | 0 | 0.249743 | 0.096307 | 0.02* | |
O8 | 0 | 0.873167 | 0.11034 | 0.02* | |
O9 | 0 | 0.495448 | 0.124522 | 0.02* | |
O10 | 0 | 0.116844 | 0.138879 | 0.02* | |
O11 | 0 | 0.738477 | 0.153294 | 0.02* | |
O12 | 0 | 0.361323 | 0.16754 | 0.02* | |
O13 | 0 | 0.985194 | 0.181422 | 0.02* | |
O14 | 0 | 0.608768 | 0.194942 | 0.02* | |
O15 | 0 | 0.230761 | 0.208325 | 0.02* | |
O16 | 0 | 0.851274 | 0.221883 | 0.02* | |
O17 | 0 | 0.472052 | 0.2358 | 0.02* | |
O18 | 0 | 0.095319 | 0.25 | 0.02* | |
O19 | 0 | 0.879744 | 0.498276 | 0.02* | |
O20 | 0 | 0.254416 | 0.511754 | 0.02* | |
O21 | 0 | 0.630264 | 0.525509 | 0.02* | |
O22 | 0 | 0.006847 | 0.539409 | 0.02* | |
O23 | 0 | 0.383379 | 0.553303 | 0.02* | |
O24 | 0 | 0.759494 | 0.567123 | 0.02* | |
O25 | 0 | 0.135533 | 0.580908 | 0.02* | |
O26 | 0 | 0.512139 | 0.594725 | 0.02* | |
O27 | 0 | 0.889614 | 0.608593 | 0.02* | |
O28 | 0 | 0.267615 | 0.622454 | 0.02* | |
O29 | 0 | 0.645482 | 0.636247 | 0.02* | |
O30 | 0 | 0.022799 | 0.649988 | 0.02* | |
O31 | 0 | 0.399718 | 0.663795 | 0.02* | |
O32 | 0 | 0.776761 | 0.677813 | 0.02* | |
O33 | 0 | 0.154335 | 0.692109 | 0.02* | |
O34 | 0 | 0.532378 | 0.706609 | 0.02* | |
O35 | 0 | 0.910347 | 0.721157 | 0.02* | |
O36 | 0 | 0.287521 | 0.735625 | 0.02* | |
O37 | 0 | 0.663311 | 0.75 | 0.02* |
Geometric parameters (Å, º) top
Zn1—O2 | 2.4074 (5) | Zn19—O1xiii | 1.9259 (2) |
Zn1—O19i | 1.7933 (3) | Zn19—O2ix | 1.8103 (3) |
Zn1—O20ii | 1.9548 (2) | Zn19—O22xiv | 2.3019 (5) |
Zn1—O20iii | 1.9548 (2) | Zn20—O2xv | 1.9303 (2) |
Zn1—O20iv | 2.4089 (5) | Zn20—O2xvi | 1.9303 (2) |
Zn2—O3 | 2.3139 (5) | Zn20—O3ix | 1.8173 (3) |
Zn2—O19iv | 2.4870 (5) | Zn20—O23 | 2.2392 (5) |
Zn2—O20i | 1.7883 (3) | Zn21—O3xii | 1.9496 (2) |
Zn2—O21v | 1.9641 (2) | Zn21—O3xiii | 1.9496 (2) |
Zn2—O21vi | 1.9641 (2) | Zn21—O4ix | 1.8232 (3) |
Zn3—O4 | 2.2575 (4) | Zn21—O24 | 2.1689 (4) |
Zn3—O21i | 1.7886 (3) | Zn22—O4xv | 1.9691 (2) |
Zn3—O22ii | 1.9669 (2) | Zn22—O4xvi | 1.9691 (2) |
Zn3—O22iii | 1.9669 (2) | Zn22—O5xvii | 1.8341 (3) |
Zn4—O5 | 2.2151 (4) | Zn22—O25 | 2.1096 (4) |
Zn4—O22vii | 1.7951 (3) | Zn23—O5xv | 1.9771 (2) |
Zn4—O23ii | 1.9712 (2) | Zn23—O5xvi | 1.9771 (2) |
Zn4—O23iii | 1.9712 (2) | Zn23—O6ix | 1.8554 (3) |
Zn5—O6 | 2.1601 (4) | Zn23—O26 | 2.0770 (4) |
Zn5—O23i | 1.8062 (3) | Zn24—O6xii | 1.9734 (2) |
Zn5—O24v | 1.9834 (2) | Zn24—O6xiii | 1.9734 (2) |
Zn5—O24vi | 1.9834 (2) | Zn24—O7ix | 1.8815 (3) |
Zn6—O7 | 2.0867 (4) | Zn24—O27 | 2.0691 (4) |
Zn6—O24i | 1.8211 (3) | Zn25—O7xv | 1.9661 (2) |
Zn6—O25ii | 2.0038 (2) | Zn25—O7xvi | 1.9661 (2) |
Zn6—O25iii | 2.0038 (2) | Zn25—O8ix | 1.8988 (3) |
Zn7—O8 | 2.0156 (4) | Zn25—O28 | 2.0643 (4) |
Zn7—O25i | 1.8402 (3) | Zn26—O8xii | 1.9630 (2) |
Zn7—O26v | 2.0260 (2) | Zn26—O8xiii | 1.9630 (2) |
Zn7—O26vi | 2.0260 (2) | Zn26—O9ix | 1.8990 (3) |
Zn8—O9 | 1.9768 (4) | Zn26—O29 | 2.0385 (4) |
Zn8—O26i | 1.8616 (3) | Zn27—O9xii | 1.9657 (2) |
Zn8—O27v | 2.0420 (2) | Zn27—O9xiii | 1.9657 (2) |
Zn8—O27vi | 2.0420 (2) | Zn27—O10ix | 1.8903 (3) |
Zn9—O10 | 1.9830 (4) | Zn27—O30xiv | 1.9834 (4) |
Zn9—O27i | 1.8812 (3) | Zn28—O10xv | 1.9700 (2) |
Zn9—O28ii | 2.0496 (2) | Zn28—O10xvi | 1.9700 (2) |
Zn9—O28iii | 2.0496 (2) | Zn28—O11ix | 1.8898 (3) |
Zn10—O11 | 2.0168 (4) | Zn28—O31 | 1.9146 (4) |
Zn10—O28i | 1.8966 (3) | Zn29—O11xii | 1.9732 (2) |
Zn10—O29v | 2.0532 (2) | Zn29—O11xiii | 1.9732 (2) |
Zn10—O29vi | 2.0532 (2) | Zn29—O12ix | 1.9057 (3) |
Zn11—O12 | 2.0429 (4) | Zn29—O32 | 1.8594 (4) |
Zn11—O29i | 1.9076 (3) | Zn30—O12xv | 1.9804 (2) |
Zn11—O30ii | 2.0579 (2) | Zn30—O12xvi | 1.9804 (2) |
Zn11—O30iii | 2.0579 (2) | Zn30—O13ix | 1.9246 (3) |
Zn12—O13viii | 2.0336 (4) | Zn30—O33 | 1.8371 (4) |
Zn12—O30vii | 1.9135 (3) | Zn31—O13xii | 2.0054 (2) |
Zn12—O31ii | 2.0649 (2) | Zn31—O13xiii | 2.0054 (2) |
Zn12—O31iii | 2.0649 (2) | Zn31—O14ix | 1.9192 (4) |
Zn13—O14 | 1.9881 (4) | Zn31—O34 | 1.8447 (4) |
Zn13—O31i | 1.9125 (3) | Zn32—O14xii | 2.0613 (2) |
Zn13—O32v | 2.0713 (2) | Zn32—O14xiii | 2.0613 (2) |
Zn13—O32vi | 2.0713 (2) | Zn32—O15ix | 1.8693 (4) |
Zn14—O15 | 1.9308 (4) | Zn32—O35 | 1.8605 (4) |
Zn14—O32i | 1.9042 (3) | Zn33—O15xv | 2.1478 (3) |
Zn14—O33ii | 2.0742 (2) | Zn33—O15xvi | 2.1478 (3) |
Zn14—O33iii | 2.0742 (2) | Zn33—O16ix | 1.7836 (3) |
Zn15—O16 | 1.8888 (4) | Zn33—O36 | 1.8604 (4) |
Zn15—O33i | 1.8916 (3) | Zn34—O16xii | 2.2472 (3) |
Zn15—O34v | 2.0732 (2) | Zn34—O16xiii | 2.2472 (3) |
Zn15—O34vi | 2.0732 (2) | Zn34—O17ix | 1.7006 (3) |
Zn16—O17 | 1.8665 (4) | Zn34—O37 | 1.8329 (4) |
Zn16—O34i | 1.8838 (3) | Zn35—O17xv | 2.2095 (3) |
Zn16—O35v | 2.0702 (2) | Zn35—O17xvi | 2.2095 (3) |
Zn16—O35vi | 2.0702 (2) | Zn35—O17xviii | 2.2095 (3) |
Zn17—O18 | 1.8411 (3) | Zn35—O17xix | 2.2095 (3) |
Zn17—O35i | 1.8897 (3) | Zn35—O18xvii | 2.2440 (4) |
Zn17—O36ii | 2.0672 (2) | Zn36—O18ix | 1.6457 (2) |
Zn17—O36iii | 2.0672 (2) | Zn36—O18xx | 1.6457 (2) |
Zn18—O1ix | 1.8014 (3) | Zn37—O36i | 1.6424 (4) |
Zn18—O19x | 1.9383 (2) | Zn37—O36xxi | 1.6424 (4) |
Zn18—O19xi | 1.9383 (2) | Zn37—O37v | 2.4210 (3) |
Zn18—O21 | 2.3537 (5) | Zn37—O37vi | 2.4210 (3) |
Zn19—O1xii | 1.9259 (2) | ||
O2—Zn1—O19i | 94.655 (9) | O19xi—Zn18—O21 | 87.232 (4) |
O2—Zn1—O20ii | 96.207 (4) | O1xii—Zn19—O1xiii | 115.159 (5) |
O2—Zn1—O20iii | 96.207 (4) | O1xii—Zn19—O2ix | 122.273 (3) |
O2—Zn1—O20iv | 178.9 | O1xii—Zn19—O22xiv | 91.522 (4) |
O19i—Zn1—O20ii | 122.281 (3) | O1xiii—Zn19—O2ix | 122.273 (3) |
O19i—Zn1—O20iii | 122.281 (3) | O1xiii—Zn19—O22xiv | 91.522 (4) |
O19i—Zn1—O20iv | 84.243 (8) | O2ix—Zn19—O22xiv | 92.333 (8) |
O20ii—Zn1—O20iii | 112.541 (6) | O2xv—Zn20—O2xvi | 114.748 (5) |
O20ii—Zn1—O20iv | 84.397 (4) | O2xv—Zn20—O3ix | 120.824 (3) |
O20iii—Zn1—O20iv | 84.397 (4) | O2xv—Zn20—O23 | 96.372 (5) |
O3—Zn2—O19iv | 178.86 | O2xvi—Zn20—O3ix | 120.824 (3) |
O3—Zn2—O20i | 96.820 (9) | O2xvi—Zn20—O23 | 96.372 (5) |
O3—Zn2—O21v | 97.603 (4) | O3ix—Zn20—O23 | 96.246 (7) |
O3—Zn2—O21vi | 97.603 (4) | O3xii—Zn21—O3xiii | 112.999 (6) |
O19iv—Zn2—O20i | 82.043 (9) | O3xii—Zn21—O4ix | 119.152 (2) |
O19iv—Zn2—O21v | 83.023 (4) | O3xii—Zn21—O24 | 100.494 (5) |
O19iv—Zn2—O21vi | 83.023 (4) | O3xiii—Zn21—O4ix | 119.152 (2) |
O20i—Zn2—O21v | 121.717 (3) | O3xiii—Zn21—O24 | 100.494 (5) |
O20i—Zn2—O21vi | 121.717 (3) | O4ix—Zn21—O24 | 98.781 (7) |
O21v—Zn2—O21vi | 111.733 (6) | O4xv—Zn22—O4xvi | 111.303 (6) |
O4—Zn3—O21i | 97.503 (9) | O4xv—Zn22—O5xvii | 118.017 (2) |
O4—Zn3—O22ii | 98.492 (4) | O4xv—Zn22—O25 | 103.119 (5) |
O4—Zn3—O22iii | 98.492 (4) | O4xvi—Zn22—O5xvii | 118.017 (2) |
O21i—Zn3—O22ii | 121.282 (3) | O4xvi—Zn22—O25 | 103.119 (5) |
O21i—Zn3—O22iii | 121.282 (3) | O5xvii—Zn22—O25 | 99.919 (7) |
O22ii—Zn3—O22iii | 111.486 (6) | O5xv—Zn23—O5xvi | 110.628 (6) |
O5—Zn4—O22vii | 98.050 (9) | O5xv—Zn23—O6ix | 117.376 (2) |
O5—Zn4—O23ii | 99.697 (4) | O5xv—Zn23—O26 | 104.330 (5) |
O5—Zn4—O23iii | 99.697 (4) | O5xvi—Zn23—O6ix | 117.376 (2) |
O22vii—Zn4—O23ii | 120.728 (3) | O5xvi—Zn23—O26 | 104.330 (5) |
O22vii—Zn4—O23iii | 120.728 (3) | O6ix—Zn23—O26 | 100.318 (6) |
O23ii—Zn4—O23iii | 111.120 (6) | O6xii—Zn24—O6xiii | 110.936 (6) |
O6—Zn5—O23i | 99.683 (9) | O6xii—Zn24—O7ix | 116.798 (2) |
O6—Zn5—O24v | 101.600 (4) | O6xii—Zn24—O27 | 104.742 (5) |
O6—Zn5—O24vi | 101.600 (4) | O6xiii—Zn24—O7ix | 116.798 (2) |
O23i—Zn5—O24v | 119.665 (3) | O6xiii—Zn24—O27 | 104.742 (5) |
O23i—Zn5—O24vi | 119.665 (3) | O7ix—Zn24—O27 | 100.639 (6) |
O24v—Zn5—O24vi | 110.102 (6) | O7xv—Zn25—O7xvi | 111.560 (6) |
O7—Zn6—O24i | 102.599 (9) | O7xv—Zn25—O8ix | 116.159 (2) |
O7—Zn6—O25ii | 103.973 (4) | O7xv—Zn25—O28 | 104.961 (5) |
O7—Zn6—O25iii | 103.973 (4) | O7xvi—Zn25—O8ix | 116.159 (2) |
O24i—Zn6—O25ii | 117.835 (3) | O7xvi—Zn25—O28 | 104.961 (5) |
O24i—Zn6—O25iii | 117.835 (3) | O8ix—Zn25—O28 | 101.052 (6) |
O25ii—Zn6—O25iii | 108.448 (6) | O8xii—Zn26—O8xiii | 111.824 (6) |
O8—Zn7—O25i | 105.916 (9) | O8xii—Zn26—O9ix | 115.745 (2) |
O8—Zn7—O26v | 106.297 (3) | O8xii—Zn26—O29 | 105.178 (5) |
O8—Zn7—O26vi | 106.297 (3) | O8xiii—Zn26—O9ix | 115.745 (2) |
O25i—Zn7—O26v | 115.438 (3) | O8xiii—Zn26—O29 | 105.178 (5) |
O25i—Zn7—O26vi | 115.438 (3) | O9ix—Zn26—O29 | 101.343 (7) |
O26v—Zn7—O26vi | 106.721 (7) | O9xii—Zn27—O9xiii | 111.596 (6) |
O9—Zn8—O26i | 108.527 (9) | O9xii—Zn27—O10ix | 115.772 (2) |
O9—Zn8—O27v | 108.129 (3) | O9xii—Zn27—O30xiv | 105.266 (5) |
O9—Zn8—O27vi | 108.129 (3) | O9xiii—Zn27—O10ix | 115.772 (2) |
O26i—Zn8—O27v | 113.157 (4) | O9xiii—Zn27—O30xiv | 105.266 (5) |
O26i—Zn8—O27vi | 113.157 (4) | O10ix—Zn27—O30xiv | 101.400 (7) |
O27v—Zn8—O27vi | 105.523 (7) | O10xv—Zn28—O10xvi | 111.224 (6) |
O10—Zn9—O27i | 110.031 (9) | O10xv—Zn28—O11ix | 115.938 (2) |
O10—Zn9—O28ii | 109.296 (3) | O10xv—Zn28—O31 | 105.208 (5) |
O10—Zn9—O28iii | 109.296 (3) | O10xvi—Zn28—O11ix | 115.938 (2) |
O27i—Zn9—O28ii | 111.556 (4) | O10xvi—Zn28—O31 | 105.208 (5) |
O27i—Zn9—O28iii | 111.556 (4) | O11ix—Zn28—O31 | 101.570 (7) |
O28ii—Zn9—O28iii | 104.967 (7) | O11xii—Zn29—O11xiii | 110.950 (6) |
O11—Zn10—O28i | 110.905 (9) | O11xii—Zn29—O12ix | 115.577 (2) |
O11—Zn10—O29v | 109.826 (3) | O11xii—Zn29—O32 | 105.362 (5) |
O11—Zn10—O29vi | 109.826 (3) | O11xiii—Zn29—O12ix | 115.577 (2) |
O28i—Zn10—O29v | 110.700 (4) | O11xiii—Zn29—O32 | 105.362 (5) |
O28i—Zn10—O29vi | 110.700 (4) | O12ix—Zn29—O32 | 102.515 (7) |
O29v—Zn10—O29vi | 104.710 (7) | O12xv—Zn30—O12xvi | 110.351 (7) |
O12—Zn11—O29i | 111.785 (9) | O12xv—Zn30—O13ix | 114.2710 (18) |
O12—Zn11—O30ii | 109.880 (3) | O12xv—Zn30—O33 | 106.197 (5) |
O12—Zn11—O30iii | 109.880 (3) | O12xvi—Zn30—O13ix | 114.2710 (18) |
O29i—Zn11—O30ii | 110.337 (4) | O12xvi—Zn30—O33 | 106.197 (5) |
O29i—Zn11—O30iii | 110.337 (4) | O13ix—Zn30—O33 | 104.723 (6) |
O30ii—Zn11—O30iii | 104.369 (7) | O13xii—Zn31—O13xiii | 108.321 (7) |
O13viii—Zn12—O30vii | 112.767 (9) | O13xii—Zn31—O14ix | 112.2761 (16) |
O13viii—Zn12—O31ii | 109.663 (3) | O13xii—Zn31—O34 | 107.807 (5) |
O13viii—Zn12—O31iii | 109.663 (3) | O13xiii—Zn31—O14ix | 112.2761 (16) |
O30vii—Zn12—O31ii | 110.253 (4) | O13xiii—Zn31—O34 | 107.807 (5) |
O30vii—Zn12—O31iii | 110.253 (4) | O14ix—Zn31—O34 | 108.166 (6) |
O31ii—Zn12—O31iii | 103.871 (7) | O14xii—Zn32—O14xiii | 104.122 (7) |
O14—Zn13—O31i | 113.279 (8) | O14xii—Zn32—O15ix | 110.4050 (14) |
O14—Zn13—O32v | 109.417 (3) | O14xii—Zn32—O35 | 109.620 (5) |
O14—Zn13—O32vi | 109.417 (3) | O14xiii—Zn32—O15ix | 110.4050 (14) |
O31i—Zn13—O32v | 110.424 (4) | O14xiii—Zn32—O35 | 109.620 (5) |
O31i—Zn13—O32vi | 110.424 (4) | O15ix—Zn32—O35 | 112.351 (5) |
O32v—Zn13—O32vi | 103.419 (7) | O15xv—Zn33—O15xvi | 98.387 (7) |
O15—Zn14—O32i | 112.625 (9) | O15xv—Zn33—O16ix | 109.4150 (15) |
O15—Zn14—O33ii | 109.376 (3) | O15xv—Zn33—O36 | 110.765 (6) |
O15—Zn14—O33iii | 109.376 (3) | O15xvi—Zn33—O16ix | 109.4150 (15) |
O32i—Zn14—O33ii | 110.913 (4) | O15xvi—Zn33—O36 | 110.765 (6) |
O32i—Zn14—O33iii | 110.913 (4) | O16ix—Zn33—O36 | 116.572 (5) |
O33ii—Zn14—O33iii | 103.218 (7) | O16xii—Zn34—O16xiii | 92.680 (7) |
O16—Zn15—O33i | 110.830 (9) | O16xii—Zn34—O17ix | 109.3451 (18) |
O16—Zn15—O34v | 109.611 (3) | O16xii—Zn34—O37 | 110.946 (6) |
O16—Zn15—O34vi | 109.611 (3) | O16xiii—Zn34—O17ix | 109.3451 (18) |
O33i—Zn15—O34v | 111.623 (4) | O16xiii—Zn34—O37 | 110.946 (6) |
O33i—Zn15—O34vi | 111.623 (4) | O17ix—Zn34—O37 | 120.141 (5) |
O34v—Zn15—O34vi | 103.285 (7) | O17xv—Zn35—O17xvi | 94.745 (8) |
O17—Zn16—O34i | 108.874 (9) | O17xv—Zn35—O17xviii | 84.346 (8) |
O17—Zn16—O35v | 109.926 (3) | O17xv—Zn35—O17xix | 169.8025 (12) |
O17—Zn16—O35vi | 109.926 (3) | O17xv—Zn35—O18xvii | 95.0987 (6) |
O34i—Zn16—O35v | 112.262 (3) | O17xvi—Zn35—O17xviii | 169.8025 (12) |
O34i—Zn16—O35vi | 112.262 (3) | O17xvi—Zn35—O17xix | 84.346 (8) |
O35v—Zn16—O35vi | 103.495 (7) | O17xvi—Zn35—O18xvii | 95.0987 (6) |
O18—Zn17—O35i | 107.835 (9) | O17xviii—Zn35—O17xix | 94.745 (8) |
O18—Zn17—O36ii | 110.092 (3) | O17xviii—Zn35—O18xvii | 95.0987 (6) |
O18—Zn17—O36iii | 110.092 (3) | O17xix—Zn35—O18xvii | 95.0987 (6) |
O35i—Zn17—O36ii | 112.548 (3) | O18ix—Zn36—O18xx | 162.135 (2) |
O35i—Zn17—O36iii | 112.548 (3) | O36i—Zn37—O36xxi | 132.229 (7) |
O36ii—Zn17—O36iii | 103.706 (7) | O36i—Zn37—O37v | 107.460 (3) |
O1ix—Zn18—O19x | 122.701 (3) | O36i—Zn37—O37vi | 107.460 (3) |
O1ix—Zn18—O19xi | 122.701 (3) | O36xxi—Zn37—O37v | 107.460 (3) |
O1ix—Zn18—O21 | 87.914 (8) | O36xxi—Zn37—O37vi | 107.460 (3) |
O19x—Zn18—O19xi | 114.018 (6) | O37v—Zn37—O37vi | 84.366 (7) |
O19x—Zn18—O21 | 87.232 (4) |
Symmetry codes: (i) −x, −y+1, z−1/2; (ii) −x−1/2, −y+1/2, z−1/2; (iii) −x+1/2, −y+1/2, z−1/2; (iv) −x, y, −z+1/2; (v) −x−1/2, −y+3/2, z−1/2; (vi) −x+1/2, −y+3/2, z−1/2; (vii) −x, −y, z−1/2; (viii) x, y−1, z; (ix) −x, −y+1, z+1/2; (x) x−1/2, −y+3/2, −z+1; (xi) x+1/2, −y+3/2, −z+1; (xii) −x−1/2, −y+3/2, z+1/2; (xiii) −x+1/2, −y+3/2, z+1/2; (xiv) x, y+1, z; (xv) −x−1/2, −y+1/2, z+1/2; (xvi) −x+1/2, −y+1/2, z+1/2; (xvii) −x, −y, z+1/2; (xviii) x−1/2, −y+1/2, −z+1; (xix) x+1/2, −y+1/2, −z+1; (xx) −x+1, −y+1, z+1/2; (xxi) x, −y+1, −z+1. |
(m38) top
Crystal data top
O41Zn40 | V = 7685.8 (14) Å3 |
Mr = 3271.2 | Z = 8 |
Orthorhombic, Cmcm | F(000) = 12224 |
Hall symbol: -C -2x;-2yc;-2zc | Dx = 5.654 Mg m−3 |
a = 3.2515 (2) Å | Cu Kα radiation |
b = 19.809 (2) Å | T = 293 K |
c = 119.331 (16) Å | colourless |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.109 | 21 parameters |
Rwp = 0.147 | 0 restraints |
Rexp = 0.042 | 0 constraints |
R(F) = 0.070 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.027 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0 | 0.382343 | 0.001045 | 0.01* | |
Zn2 | 0 | 0.004504 | 0.013406 | 0.01* | |
Zn3 | 0 | 0.626964 | 0.025721 | 0.01* | |
Zn4 | 0 | 0.249483 | 0.038054 | 0.01* | |
Zn5 | 0 | 0.871793 | 0.050473 | 0.01* | |
Zn6 | 0 | 0.493697 | 0.063013 | 0.01* | |
Zn7 | 0 | 0.115143 | 0.075664 | 0.01* | |
Zn8 | 0 | 0.73624 | 0.088372 | 0.01* | |
Zn9 | 0 | 0.357219 | 0.101058 | 0.01* | |
Zn10 | 0 | 0.978351 | 0.113647 | 0.01* | |
Zn11 | 0 | 0.599842 | 0.126094 | 0.01* | |
Zn12 | 0 | 0.22177 | 0.138395 | 0.01* | |
Zn13 | 0 | 0.844061 | 0.150591 | 0.01* | |
Zn14 | 0 | 0.466531 | 0.162747 | 0.01* | |
Zn15 | 0 | 0.088979 | 0.174932 | 0.01* | |
Zn16 | 0 | 0.711279 | 0.187201 | 0.01* | |
Zn17 | 0 | 0.333457 | 0.199582 | 0.01* | |
Zn18 | 0 | 0.955715 | 0.212075 | 0.01* | |
Zn19 | 0 | 0.578372 | 0.224663 | 0.01* | |
Zn20 | 0 | 0.201784 | 0.237315 | 0.01* | |
Zn21 | 0 | 0.760607 | 0.5114 | 0.01* | |
Zn22 | 0 | 0.139265 | 0.523924 | 0.01* | |
Zn23 | 0 | 0.518137 | 0.53648 | 0.01* | |
Zn24 | 0 | 0.896976 | 0.549003 | 0.01* | |
Zn25 | 0 | 0.275552 | 0.561439 | 0.01* | |
Zn26 | 0 | 0.653745 | 0.573771 | 0.01* | |
Zn27 | 0 | 0.031579 | 0.586027 | 0.01* | |
Zn28 | 0 | 0.409207 | 0.598269 | 0.01* | |
Zn29 | 0 | 0.786849 | 0.610564 | 0.01* | |
Zn30 | 0 | 0.164693 | 0.622963 | 0.01* | |
Zn31 | 0 | 0.542818 | 0.635475 | 0.01* | |
Zn32 | 0 | 0.921148 | 0.648077 | 0.01* | |
Zn33 | 0 | 0.299473 | 0.660727 | 0.01* | |
Zn34 | 0 | 0.677521 | 0.673385 | 0.01* | |
Zn35 | 0 | 0.055043 | 0.686042 | 0.01* | |
Zn36 | 0 | 0.431899 | 0.698712 | 0.01* | |
Zn37 | 0 | 0.808086 | 0.711429 | 0.01* | |
Zn38 | 0 | 0.183727 | 0.724219 | 0.01* | |
Zn39 | 0 | 0.559006 | 0.737085 | 0.01* | |
Zn40 | 0 | 0.969309 | 0.75 | 0.01* | 0.5 |
Zn41 | 0.5 | 0.832166 | 0.75 | 0.01* | 0.5 |
Zn42 | 0 | 0.795919 | 0.25 | 0.01* | |
O1 | 0 | 0.696304 | 0.007373 | 0.02* | |
O2 | 0 | 0.321855 | 0.01899 | 0.02* | |
O3 | 0 | 0.94687 | 0.030582 | 0.02* | |
O4 | 0 | 0.570886 | 0.042279 | 0.02* | |
O5 | 0 | 0.194039 | 0.054158 | 0.02* | |
O6 | 0 | 0.816922 | 0.066217 | 0.02* | |
O7 | 0 | 0.440113 | 0.078395 | 0.02* | |
O8 | 0 | 0.063724 | 0.090629 | 0.02* | |
O9 | 0 | 0.687314 | 0.102902 | 0.02* | |
O10 | 0 | 0.310261 | 0.115246 | 0.02* | |
O11 | 0 | 0.932299 | 0.127707 | 0.02* | |
O12 | 0 | 0.553817 | 0.140281 | 0.02* | |
O13 | 0 | 0.17564 | 0.152882 | 0.02* | |
O14 | 0 | 0.79843 | 0.165372 | 0.02* | |
O15 | 0 | 0.422146 | 0.177627 | 0.02* | |
O16 | 0 | 0.045985 | 0.189617 | 0.02* | |
O17 | 0 | 0.668924 | 0.201438 | 0.02* | |
O18 | 0 | 0.290513 | 0.21327 | 0.02* | |
O19 | 0 | 0.911339 | 0.225287 | 0.02* | |
O20 | 0 | 0.532834 | 0.237556 | 0.02* | |
O21 | 0 | 0.156459 | 0.25 | 0.02* | |
O22 | 0 | 0.070985 | 0.504393 | 0.02* | |
O23 | 0 | 0.446482 | 0.516359 | 0.02* | |
O24 | 0 | 0.822851 | 0.528492 | 0.02* | |
O25 | 0 | 0.199666 | 0.540702 | 0.02* | |
O26 | 0 | 0.576389 | 0.552901 | 0.02* | |
O27 | 0 | 0.95277 | 0.565049 | 0.02* | |
O28 | 0 | 0.328997 | 0.577164 | 0.02* | |
O29 | 0 | 0.705512 | 0.589291 | 0.02* | |
O30 | 0 | 0.082652 | 0.601454 | 0.02* | |
O31 | 0 | 0.460384 | 0.613638 | 0.02* | |
O32 | 0 | 0.838338 | 0.625801 | 0.02* | |
O33 | 0 | 0.216058 | 0.637913 | 0.02* | |
O34 | 0 | 0.593313 | 0.649993 | 0.02* | |
O35 | 0 | 0.970222 | 0.662114 | 0.02* | |
O36 | 0 | 0.347139 | 0.674367 | 0.02* | |
O37 | 0 | 0.72439 | 0.686807 | 0.02* | |
O38 | 0 | 0.102052 | 0.699416 | 0.02* | |
O39 | 0 | 0.479881 | 0.712115 | 0.02* | |
O40 | 0 | 0.857425 | 0.724807 | 0.02* | |
O41 | 0 | 0.234193 | 0.737433 | 0.02* | |
O42 | 0 | 0.609825 | 0.75 | 0.02* |
Geometric parameters (Å, º) top
Zn1—O1i | 1.8537 (3) | Zn22—O2xiii | 1.8928 (2) |
Zn1—O2 | 2.4538 (5) | Zn22—O2xiv | 1.8928 (2) |
Zn1—O22ii | 1.9124 (2) | Zn22—O3xii | 1.8821 (3) |
Zn1—O22iii | 1.9124 (2) | Zn22—O25 | 2.3324 (5) |
Zn1—O23iv | 2.4346 (5) | Zn23—O3x | 1.9023 (2) |
Zn2—O3v | 2.3461 (5) | Zn23—O3xi | 1.9023 (2) |
Zn2—O22vi | 1.8420 (3) | Zn23—O4xii | 1.8943 (4) |
Zn2—O22iv | 2.4991 (5) | Zn23—O26 | 2.2740 (5) |
Zn2—O23ii | 1.9261 (2) | Zn24—O4x | 1.9215 (2) |
Zn2—O23iii | 1.9261 (2) | Zn24—O4xi | 1.9215 (2) |
Zn3—O4 | 2.2667 (5) | Zn24—O5xii | 1.9049 (4) |
Zn3—O23vii | 1.8343 (3) | Zn24—O27 | 2.2109 (5) |
Zn3—O24viii | 1.9341 (2) | Zn25—O5xiii | 1.9393 (2) |
Zn3—O24ix | 1.9341 (2) | Zn25—O5xiv | 1.9393 (2) |
Zn4—O5 | 2.2134 (5) | Zn25—O6xii | 1.9185 (4) |
Zn4—O24vii | 1.8317 (3) | Zn25—O28 | 2.1545 (4) |
Zn4—O25ii | 1.9384 (2) | Zn26—O6x | 1.9476 (2) |
Zn4—O25iii | 1.9384 (2) | Zn26—O6xi | 1.9476 (2) |
Zn5—O6 | 2.1705 (4) | Zn26—O7xii | 1.9394 (4) |
Zn5—O25vii | 1.8339 (3) | Zn26—O29 | 2.1169 (4) |
Zn5—O26viii | 1.9444 (2) | Zn27—O7xiii | 1.9460 (2) |
Zn5—O26ix | 1.9444 (2) | Zn27—O7xiv | 1.9460 (2) |
Zn6—O7 | 2.1203 (4) | Zn27—O8xv | 1.9661 (4) |
Zn6—O26vii | 1.8394 (3) | Zn27—O30 | 2.1006 (4) |
Zn6—O27viii | 1.9561 (2) | Zn28—O8xiii | 1.9395 (2) |
Zn6—O27ix | 1.9561 (2) | Zn28—O8xiv | 1.9395 (2) |
Zn7—O8 | 2.0558 (4) | Zn28—O9xii | 1.9903 (4) |
Zn7—O27vii | 1.8478 (3) | Zn28—O31 | 2.0955 (4) |
Zn7—O28ii | 1.9747 (2) | Zn29—O9x | 1.9341 (2) |
Zn7—O28iii | 1.9747 (2) | Zn29—O9xi | 1.9341 (2) |
Zn8—O9 | 1.9864 (4) | Zn29—O10xii | 2.0031 (4) |
Zn8—O28vii | 1.8598 (3) | Zn29—O32 | 2.0848 (4) |
Zn8—O29viii | 1.9966 (2) | Zn30—O10xiii | 1.9332 (2) |
Zn8—O29ix | 1.9966 (2) | Zn30—O10xiv | 1.9332 (2) |
Zn9—O10 | 1.9318 (4) | Zn30—O11xii | 2.0030 (4) |
Zn9—O29vii | 1.8750 (3) | Zn30—O33 | 2.0538 (4) |
Zn9—O30ii | 2.0159 (2) | Zn31—O11x | 1.9353 (2) |
Zn9—O30iii | 2.0159 (2) | Zn31—O11xi | 1.9353 (2) |
Zn10—O11 | 1.9098 (4) | Zn31—O12xii | 1.9983 (4) |
Zn10—O30vii | 1.8914 (3) | Zn31—O34 | 2.0005 (4) |
Zn10—O31viii | 2.0287 (2) | Zn32—O12x | 1.9376 (2) |
Zn10—O31ix | 2.0287 (2) | Zn32—O12xi | 1.9376 (2) |
Zn11—O12 | 1.9228 (4) | Zn32—O13xii | 2.0012 (4) |
Zn11—O31vii | 1.9059 (3) | Zn32—O35 | 1.9367 (4) |
Zn11—O32viii | 2.0356 (2) | Zn33—O13xiii | 1.9397 (2) |
Zn11—O32ix | 2.0356 (2) | Zn33—O13xiv | 1.9397 (2) |
Zn12—O13 | 1.9554 (4) | Zn33—O14xii | 2.0170 (4) |
Zn12—O32vii | 1.9173 (4) | Zn33—O36 | 1.8817 (4) |
Zn12—O33ii | 2.0403 (2) | Zn34—O14x | 1.9453 (2) |
Zn12—O33iii | 2.0403 (2) | Zn34—O14xi | 1.9453 (2) |
Zn13—O14 | 1.9819 (4) | Zn34—O15xii | 2.0381 (4) |
Zn13—O33vii | 1.9254 (4) | Zn34—O37 | 1.8513 (4) |
Zn13—O34viii | 2.0462 (2) | Zn35—O15xiii | 1.9636 (2) |
Zn13—O34ix | 2.0462 (2) | Zn35—O15xiv | 1.9636 (2) |
Zn14—O15 | 1.9814 (4) | Zn35—O16xv | 2.0462 (4) |
Zn14—O34vii | 1.9291 (4) | Zn35—O38 | 1.8477 (4) |
Zn14—O35viii | 2.0539 (2) | Zn36—O16xiii | 2.0032 (2) |
Zn14—O35ix | 2.0539 (2) | Zn36—O16xiv | 2.0032 (2) |
Zn15—O16 | 1.9484 (4) | Zn36—O17xii | 2.0235 (4) |
Zn15—O35vii | 1.9274 (4) | Zn36—O39 | 1.8605 (4) |
Zn15—O36ii | 2.0613 (2) | Zn37—O17x | 2.0668 (3) |
Zn15—O36iii | 2.0613 (2) | Zn37—O17xi | 2.0668 (3) |
Zn16—O17 | 1.8948 (4) | Zn37—O18xii | 1.9654 (4) |
Zn16—O36vii | 1.9195 (4) | Zn37—O40 | 1.8718 (4) |
Zn16—O37viii | 2.0662 (2) | Zn38—O18xiii | 2.1472 (3) |
Zn16—O37ix | 2.0662 (2) | Zn38—O18xiv | 2.1472 (3) |
Zn17—O18 | 1.8416 (4) | Zn38—O19xii | 1.8874 (4) |
Zn17—O37vii | 1.9071 (4) | Zn38—O41 | 1.8670 (4) |
Zn17—O38ii | 2.0677 (2) | Zn39—O19x | 2.2294 (3) |
Zn17—O38iii | 2.0677 (2) | Zn39—O19xi | 2.2294 (3) |
Zn18—O19 | 1.8051 (4) | Zn39—O20xii | 1.8201 (4) |
Zn18—O38vii | 1.8951 (4) | Zn39—O42 | 1.8408 (4) |
Zn18—O39viii | 2.0665 (2) | Zn40—O20x | 2.2022 (3) |
Zn18—O39ix | 2.0665 (2) | Zn40—O20xi | 2.2022 (3) |
Zn19—O20 | 1.7835 (4) | Zn40—O20xvi | 2.2022 (3) |
Zn19—O39vii | 1.8904 (3) | Zn40—O20xvii | 2.2022 (3) |
Zn19—O40viii | 2.0642 (2) | Zn40—O21xii | 2.4913 (5) |
Zn19—O40ix | 2.0642 (2) | Zn41—O21xii | 1.6413 (2) |
Zn20—O21 | 1.7599 (4) | Zn41—O21xviii | 1.6413 (2) |
Zn20—O40vii | 1.8983 (3) | Zn41—O41xix | 2.4526 (4) |
Zn20—O41ii | 2.0619 (2) | Zn41—O41xx | 2.4526 (4) |
Zn20—O41iii | 2.0619 (2) | Zn42—O41vii | 1.6139 (4) |
Zn21—O1x | 1.8980 (2) | Zn42—O41xxi | 1.6139 (4) |
Zn21—O1xi | 1.8980 (2) | Zn42—O42viii | 2.4757 (3) |
Zn21—O2xii | 1.8678 (3) | Zn42—O42ix | 2.4757 (3) |
Zn21—O24 | 2.3833 (5) | ||
O1i—Zn1—O2 | 93.585 (9) | O1xi—Zn21—O24 | 89.085 (4) |
O1i—Zn1—O22ii | 121.299 (3) | O2xii—Zn21—O24 | 92.146 (8) |
O1i—Zn1—O22iii | 121.299 (3) | O2xiii—Zn22—O2xiv | 118.384 (6) |
O1i—Zn1—O23iv | 88.643 (9) | O2xiii—Zn22—O3xii | 120.011 (3) |
O2—Zn1—O22ii | 93.081 (4) | O2xiii—Zn22—O25 | 93.342 (5) |
O2—Zn1—O22iii | 93.081 (4) | O2xiv—Zn22—O3xii | 120.011 (3) |
O2—Zn1—O23iv | 177.7723 (2) | O2xiv—Zn22—O25 | 93.342 (5) |
O22ii—Zn1—O22iii | 116.443 (6) | O3xii—Zn22—O25 | 95.893 (8) |
O22ii—Zn1—O23iv | 85.752 (4) | O3x—Zn23—O3xi | 117.432 (6) |
O22iii—Zn1—O23iv | 85.752 (4) | O3x—Zn23—O4xii | 118.317 (2) |
O3v—Zn2—O22vi | 96.608 (9) | O3x—Zn23—O26 | 97.696 (5) |
O3v—Zn2—O22iv | 177.3183 (2) | O3xi—Zn23—O4xii | 118.317 (2) |
O3v—Zn2—O23ii | 94.903 (4) | O3xi—Zn23—O26 | 97.696 (5) |
O3v—Zn2—O23iii | 94.903 (4) | O4xii—Zn23—O26 | 99.066 (8) |
O22vi—Zn2—O22iv | 86.074 (9) | O4x—Zn24—O4xi | 115.576 (6) |
O22vi—Zn2—O23ii | 121.068 (3) | O4x—Zn24—O5xii | 116.642 (2) |
O22vi—Zn2—O23iii | 121.068 (3) | O4x—Zn24—O27 | 101.305 (5) |
O22iv—Zn2—O23ii | 83.677 (4) | O4xi—Zn24—O5xii | 116.642 (2) |
O22iv—Zn2—O23iii | 83.677 (4) | O4xi—Zn24—O27 | 101.305 (5) |
O23ii—Zn2—O23iii | 115.142 (6) | O5xii—Zn24—O27 | 101.154 (7) |
O4—Zn3—O23vii | 98.176 (9) | O5xiii—Zn25—O5xiv | 113.927 (6) |
O4—Zn3—O24viii | 95.904 (4) | O5xiii—Zn25—O6xii | 115.451 (2) |
O4—Zn3—O24ix | 95.904 (4) | O5xiii—Zn25—O28 | 103.744 (5) |
O23vii—Zn3—O24viii | 120.784 (3) | O5xiv—Zn25—O6xii | 115.451 (2) |
O23vii—Zn3—O24ix | 120.784 (3) | O5xiv—Zn25—O28 | 103.744 (5) |
O24viii—Zn3—O24ix | 114.403 (6) | O6xii—Zn25—O28 | 102.142 (7) |
O5—Zn4—O24vii | 98.784 (9) | O6x—Zn26—O6xi | 113.176 (6) |
O5—Zn4—O25ii | 96.680 (4) | O6x—Zn26—O7xii | 114.689 (2) |
O5—Zn4—O25iii | 96.680 (4) | O6x—Zn26—O29 | 105.094 (5) |
O24vii—Zn4—O25ii | 120.534 (3) | O6xi—Zn26—O7xii | 114.689 (2) |
O24vii—Zn4—O25iii | 120.534 (3) | O6xi—Zn26—O29 | 105.094 (5) |
O25ii—Zn4—O25iii | 114.003 (6) | O7xii—Zn26—O29 | 102.443 (7) |
O6—Zn5—O25vii | 99.428 (9) | O7xiii—Zn27—O7xiv | 113.321 (6) |
O6—Zn5—O26viii | 97.780 (4) | O7xiii—Zn27—O8xv | 114.042 (2) |
O6—Zn5—O26ix | 97.780 (4) | O7xiii—Zn27—O30 | 105.746 (5) |
O25vii—Zn5—O26viii | 120.147 (3) | O7xiv—Zn27—O8xv | 114.042 (2) |
O25vii—Zn5—O26ix | 120.147 (3) | O7xiv—Zn27—O30 | 105.746 (5) |
O26viii—Zn5—O26ix | 113.466 (6) | O8xv—Zn27—O30 | 102.572 (7) |
O7—Zn6—O26vii | 100.957 (9) | O8xiii—Zn28—O8xiv | 113.905 (7) |
O7—Zn6—O27viii | 99.431 (4) | O8xiii—Zn28—O9xii | 113.3381 (19) |
O7—Zn6—O27ix | 99.431 (4) | O8xiii—Zn28—O31 | 106.120 (5) |
O26vii—Zn6—O27viii | 119.382 (3) | O8xiv—Zn28—O9xii | 113.3381 (19) |
O26vii—Zn6—O27ix | 119.382 (3) | O8xiv—Zn28—O31 | 106.120 (5) |
O27viii—Zn6—O27ix | 112.421 (7) | O9xii—Zn28—O31 | 102.804 (7) |
O8—Zn7—O27vii | 103.578 (9) | O9x—Zn29—O9xi | 114.395 (7) |
O8—Zn7—O28ii | 101.472 (4) | O9x—Zn29—O10xii | 112.7035 (19) |
O8—Zn7—O28iii | 101.472 (4) | O9x—Zn29—O32 | 106.429 (5) |
O27vii—Zn7—O28ii | 118.041 (3) | O9xi—Zn29—O10xii | 112.7035 (19) |
O27vii—Zn7—O28iii | 118.041 (3) | O9xi—Zn29—O32 | 106.429 (5) |
O28ii—Zn7—O28iii | 110.830 (7) | O10xii—Zn29—O32 | 103.094 (7) |
O9—Zn8—O28vii | 106.781 (9) | O10xiii—Zn30—O10xiv | 114.484 (7) |
O9—Zn8—O29viii | 103.534 (4) | O10xiii—Zn30—O11xii | 112.3839 (19) |
O9—Zn8—O29ix | 103.534 (4) | O10xiii—Zn30—O33 | 106.657 (5) |
O28vii—Zn8—O29viii | 116.171 (4) | O10xiv—Zn30—O11xii | 112.3839 (19) |
O28vii—Zn8—O29ix | 116.171 (4) | O10xiv—Zn30—O33 | 106.657 (5) |
O29viii—Zn8—O29ix | 109.028 (7) | O11xii—Zn30—O33 | 103.280 (7) |
O10—Zn9—O29vii | 109.708 (9) | O11x—Zn31—O11xi | 114.293 (7) |
O10—Zn9—O30ii | 105.305 (3) | O11x—Zn31—O12xii | 112.4235 (19) |
O10—Zn9—O30iii | 105.305 (3) | O11x—Zn31—O34 | 106.706 (5) |
O29vii—Zn9—O30ii | 114.149 (4) | O11xi—Zn31—O12xii | 112.4235 (19) |
O29vii—Zn9—O30iii | 114.149 (4) | O11xi—Zn31—O34 | 106.706 (5) |
O30ii—Zn9—O30iii | 107.501 (7) | O12xii—Zn31—O34 | 103.322 (7) |
O11—Zn10—O30vii | 111.757 (9) | O12x—Zn32—O12xi | 114.076 (7) |
O11—Zn10—O31viii | 106.631 (3) | O12x—Zn32—O13xii | 112.5057 (19) |
O11—Zn10—O31ix | 106.631 (3) | O12x—Zn32—O35 | 106.666 (5) |
O30vii—Zn10—O31viii | 112.444 (4) | O12xi—Zn32—O13xii | 112.5057 (19) |
O30vii—Zn10—O31ix | 112.444 (4) | O12xi—Zn32—O35 | 106.666 (5) |
O31viii—Zn10—O31ix | 106.519 (7) | O13xii—Zn32—O35 | 103.478 (7) |
O12—Zn11—O31vii | 112.945 (9) | O13xiii—Zn33—O13xiv | 113.888 (7) |
O12—Zn11—O32viii | 107.479 (3) | O13xiii—Zn33—O14xii | 112.1480 (19) |
O12—Zn11—O32ix | 107.479 (3) | O13xiii—Zn33—O36 | 106.855 (5) |
O31vii—Zn11—O32viii | 111.294 (4) | O13xiv—Zn33—O14xii | 112.1480 (19) |
O31vii—Zn11—O32ix | 111.294 (4) | O13xiv—Zn33—O36 | 106.855 (5) |
O32viii—Zn11—O32ix | 106.000 (7) | O14xii—Zn33—O36 | 104.167 (7) |
O13—Zn12—O32vii | 113.751 (9) | O14x—Zn34—O14xi | 113.381 (7) |
O13—Zn12—O33ii | 107.878 (3) | O14x—Zn34—O15xii | 111.0567 (17) |
O13—Zn12—O33iii | 107.878 (3) | O14x—Zn34—O37 | 107.605 (5) |
O32vii—Zn12—O33ii | 110.655 (4) | O14xi—Zn34—O15xii | 111.0567 (17) |
O32vii—Zn12—O33iii | 110.655 (4) | O14xi—Zn34—O37 | 107.605 (5) |
O33ii—Zn12—O33iii | 105.650 (7) | O15xii—Zn34—O37 | 105.719 (7) |
O14—Zn13—O33vii | 114.658 (9) | O15xiii—Zn35—O15xiv | 111.778 (7) |
O14—Zn13—O34viii | 107.910 (3) | O15xiii—Zn35—O16xv | 109.3712 (15) |
O14—Zn13—O34ix | 107.910 (3) | O15xiii—Zn35—O38 | 109.010 (5) |
O33vii—Zn13—O34viii | 110.339 (4) | O15xiv—Zn35—O16xv | 109.3712 (15) |
O33vii—Zn13—O34ix | 110.339 (4) | O15xiv—Zn35—O38 | 109.010 (5) |
O34viii—Zn13—O34ix | 105.217 (7) | O16xv—Zn35—O38 | 108.229 (6) |
O15—Zn14—O34vii | 115.743 (9) | O16xiii—Zn36—O16xiv | 108.498 (7) |
O15—Zn14—O35viii | 107.676 (3) | O16xiii—Zn36—O17xii | 107.6348 (13) |
O15—Zn14—O35ix | 107.676 (3) | O16xiii—Zn36—O39 | 110.734 (5) |
O34vii—Zn14—O35viii | 110.232 (4) | O16xiv—Zn36—O17xii | 107.6348 (13) |
O34vii—Zn14—O35ix | 110.232 (4) | O16xiv—Zn36—O39 | 110.734 (5) |
O35viii—Zn14—O35ix | 104.661 (7) | O17xii—Zn36—O39 | 111.470 (6) |
O16—Zn15—O35vii | 116.604 (9) | O17x—Zn37—O17xi | 103.734 (8) |
O16—Zn15—O36ii | 107.324 (3) | O17x—Zn37—O18xii | 106.4653 (12) |
O16—Zn15—O36iii | 107.324 (3) | O17x—Zn37—O40 | 112.143 (5) |
O35vii—Zn15—O36ii | 110.338 (4) | O17xi—Zn37—O18xii | 106.4653 (12) |
O35vii—Zn15—O36iii | 110.338 (4) | O17xi—Zn37—O40 | 112.143 (5) |
O36ii—Zn15—O36iii | 104.129 (7) | O18xii—Zn37—O40 | 115.058 (5) |
O17—Zn16—O36vii | 116.643 (9) | O18xiii—Zn38—O18xiv | 98.425 (8) |
O17—Zn16—O37viii | 107.068 (3) | O18xiii—Zn38—O19xii | 106.1522 (14) |
O17—Zn16—O37ix | 107.068 (3) | O18xiii—Zn38—O41 | 112.748 (6) |
O36vii—Zn16—O37viii | 110.711 (4) | O18xiv—Zn38—O19xii | 106.1522 (14) |
O36vii—Zn16—O37ix | 110.711 (4) | O18xiv—Zn38—O41 | 112.748 (6) |
O37viii—Zn16—O37ix | 103.780 (7) | O19xii—Zn38—O41 | 118.502 (5) |
O18—Zn17—O37vii | 115.559 (9) | O19x—Zn39—O19xi | 93.644 (8) |
O18—Zn17—O38ii | 107.090 (3) | O19x—Zn39—O20xii | 106.4315 (17) |
O18—Zn17—O38iii | 107.090 (3) | O19x—Zn39—O42 | 112.620 (6) |
O37vii—Zn17—O38ii | 111.319 (4) | O19xi—Zn39—O20xii | 106.4315 (17) |
O37vii—Zn17—O38iii | 111.319 (4) | O19xi—Zn39—O42 | 112.620 (6) |
O38ii—Zn17—O38iii | 103.673 (7) | O20xii—Zn39—O42 | 121.382 (5) |
O19—Zn18—O38vii | 113.714 (9) | O20x—Zn40—O20xi | 95.159 (9) |
O19—Zn18—O39viii | 107.374 (3) | O20x—Zn40—O20xvi | 84.798 (9) |
O19—Zn18—O39ix | 107.374 (3) | O20x—Zn40—O20xvii | 177.7910 (3) |
O38vii—Zn18—O39viii | 112.000 (4) | O20x—Zn40—O21xii | 88.8955 (1) |
O38vii—Zn18—O39ix | 112.000 (4) | O20xi—Zn40—O20xvi | 177.7910 (3) |
O39viii—Zn18—O39ix | 103.755 (7) | O20xi—Zn40—O20xvii | 84.798 (9) |
O20—Zn19—O39vii | 111.998 (9) | O20xi—Zn40—O21xii | 88.8955 (1) |
O20—Zn19—O40viii | 107.725 (3) | O20xvi—Zn40—O20xvii | 95.159 (9) |
O20—Zn19—O40ix | 107.725 (3) | O20xvi—Zn40—O21xii | 88.8955 (1) |
O39vii—Zn19—O40viii | 112.500 (4) | O20xvii—Zn40—O21xii | 88.8955 (1) |
O39vii—Zn19—O40ix | 112.500 (4) | O21xii—Zn41—O21xviii | 164.218 (2) |
O40viii—Zn19—O40ix | 103.924 (7) | O21xii—Zn41—O41xix | 96.2365 (11) |
O21—Zn20—O40vii | 111.167 (9) | O21xii—Zn41—O41xx | 96.2365 (11) |
O21—Zn20—O41ii | 107.933 (3) | O21xviii—Zn41—O41xix | 96.2365 (11) |
O21—Zn20—O41iii | 107.933 (3) | O21xviii—Zn41—O41xx | 96.2365 (11) |
O40vii—Zn20—O41ii | 112.668 (4) | O41xix—Zn41—O41xx | 75.388 (9) |
O40vii—Zn20—O41iii | 112.668 (4) | O41vii—Zn42—O41xxi | 136.620 (7) |
O41ii—Zn20—O41iii | 104.082 (7) | O41vii—Zn42—O42viii | 106.185 (3) |
O1x—Zn21—O1xi | 117.861 (6) | O41vii—Zn42—O42ix | 106.185 (3) |
O1x—Zn21—O2xii | 121.069 (3) | O41xxi—Zn42—O42viii | 106.185 (3) |
O1x—Zn21—O24 | 89.085 (4) | O41xxi—Zn42—O42ix | 106.185 (3) |
O1xi—Zn21—O2xii | 121.069 (3) | O42viii—Zn42—O42ix | 82.094 (7) |
Symmetry codes: (i) x, −y+1, −z; (ii) −x−1/2, −y+1/2, z−1/2; (iii) −x+1/2, −y+1/2, z−1/2; (iv) −x, y, −z+1/2; (v) x, y−1, z; (vi) −x, −y, z−1/2; (vii) −x, −y+1, z−1/2; (viii) −x−1/2, −y+3/2, z−1/2; (ix) −x+1/2, −y+3/2, z−1/2; (x) −x−1/2, −y+3/2, z+1/2; (xi) −x+1/2, −y+3/2, z+1/2; (xii) −x, −y+1, z+1/2; (xiii) −x−1/2, −y+1/2, z+1/2; (xiv) −x+1/2, −y+1/2, z+1/2; (xv) −x, −y, z+1/2; (xvi) x−1/2, −y+3/2, −z+1; (xvii) x+1/2, −y+3/2, −z+1; (xviii) −x+1, −y+1, z+1/2; (xix) x+1/2, y+1/2, z; (xx) −x+1/2, y+1/2, −z+3/2; (xxi) x, −y+1, −z+1. |
(m15superspace) top
Crystal data top
Ga0O2.118Zn2.118 | V = 96.63 (4) Å3 |
Mr = 172.4 | Z = 1 |
Orthorhombic, Cmmm(00γ)0s0† | F(000) = 161 |
q = 0.029412c*‡ | Dx = 2.962 Mg m−3 |
a = 3.2505 (3) Å | Cu Kα radiation |
b = 19.725 (5) Å | T = 293 K |
c = 1.5071 (4) Å | colourless |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4. ‡ ; |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.128 | 35 parameters |
Rwp = 0.176 | 0 restraints |
Rexp = 0.042 | 0 constraints |
R(F) = 0.067 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.038 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1 | 0 | 0.3802 (3) | 0 | 0.01* | 0.5 |
M1a | 0 | 0.590 (7) | 0 | 0.01* | 0.0147 |
M1b | 0.5 | 0.529 (6) | 0 | 0.01* | 0.0147 |
M1c | 0 | −0.838 (4) | 0 | 0.01* | 0.0294 |
O1 | 0 | 0.8610 (10) | 0.5 | 0.02* | 0.5 |
(m23superspace) top
Crystal data top
Ga0O2.08Zn2.155 | V = 96.55 (3) Å3 |
Mr = 174.2 | Z = 1 |
Orthorhombic, Cmmm(00γ)0s0† | F(000) = 160 |
q = 0.020000c*‡ | Dx = 2.996 Mg m−3 |
a = 3.2540 (3) Å | Cu Kα radiation |
b = 19.786 (4) Å | T = 293 K |
c = 1.4996 (3) Å | colourless |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4. ‡ ; |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.115 | 35 parameters |
Rwp = 0.152 | 0 restraints |
Rexp = 0.042 | 0 constraints |
R(F) = 0.060 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.041 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1 | 0 | 0.3802 (2) | 0 | 0.01* | 0.5 |
M1a | 0 | 0.115 (7) | 0 | 0.01* | 0.0147 |
M1b | 0.5 | 0.046 (7) | 0 | 0.01* | 0.0147 |
M1c | 0 | −0.353 (4) | 0 | 0.01* | 0.0294 |
O1 | 0 | 0.8657 (9) | 0.5 | 0.02* | 0.5 |
(m28superspace) top
Crystal data top
Ga0O2.067Zn2.067 | V = 96.47 (2) Å3 |
Mr = 168.2 | Z = 1 |
Orthorhombic, Cmmm(00γ)0s0† | F(000) = 157 |
q = 0.016667c*‡ | Dx = 2.895 Mg m−3 |
a = 3.2543 (3) Å | Cu Kα radiation |
b = 19.799 (2) Å | T = 293 K |
c = 1.4973 (3) Å | colourless |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4. ‡ ; |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.123 | 32 parameters |
Rwp = 0.165 | 0 restraints |
Rexp = 0.042 | 0 constraints |
R(F) = 0.067 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.041 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Lorentzian | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1 | 0 | 0.3828 (3) | 0 | 0.01* | 0.5 |
M1a | 0 | 0.068 (8) | 0 | 0.01* | 0.0083 |
M1b | 0.5 | −0.050 (8) | 0 | 0.01* | 0.0083 |
M1c | 0 | −0.304 (5) | 0 | 0.01* | 0.0167 |
O1 | 0 | 0.8839 (16) | 0.5 | 0.02* | 0.5 |
Bond lengths (Å) top
Zn_2_1—O_2_1 | 1.9912 (9) | Zn_2_1—O_2_1 | 1.9710 (4) |
Zn_2_1—O_2_1 | 1.9710 (11) | Zn_2_1—O_2_1 | 1.9710 (11) |
(m33superspace) top
Crystal data top
Ga0O2.057Zn2.057 | V = 96.06 (2) Å3 |
Mr = 167.4 | Z = 1 |
Orthorhombic, Cmmm(00γ)0s0† | F(000) = 156 |
q = 0.014286c*‡ | Dx = 2.894 Mg m−3 |
a = 3.2514 (2) Å | Cu Kα radiation |
b = 19.797 (2) Å | T = 293 K |
c = 1.4924 (2) Å | colourless |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4. ‡ ; |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.104 | 32 parameters |
Rwp = 0.138 | 0 restraints |
Rexp = 0.039 | 0 constraints |
R(F) = 0.074 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.047 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Lorentzian | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1 | 0 | 0.3832 (3) | 0 | 0.01* | 0.5 |
M1a | 0 | 1.018 (9) | 0 | 0.01* | 0.0071 |
M1b | 0.5 | 0.892 (8) | 0 | 0.01* | 0.0071 |
M1c | 0 | −0.254 (5) | 0 | 0.01* | 0.0143 |
O1 | 0 | 0.8809 (16) | 0.5 | 0.02* | 0.5 |
(m38superspace) top
Crystal data top
Ga0O2.05Zn2.05 | V = 96.08 (2) Å3 |
Mr = 166.8 | Z = 1 |
Orthorhombic, Cmmm(00γ)0s0† | F(000) = 156 |
q = 0.012500c*‡ | Dx = 2.883 Mg m−3 |
a = 3.2515 (2) Å | Cu Kα radiation |
b = 19.809 (2) Å | T = 293 K |
c = 1.4917 (2) Å | colourless |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4. ‡ ; |
Data collection top
PANalytical Xpert PRO MPD diffractometer | 2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036° |
Refinement top
Rp = 0.109 | 28 parameters |
Rwp = 0.147 | 0 restraints |
Rexp = 0.042 | 0 constraints |
R(F) = 0.072 | Weighting scheme based on measured s.u.'s |
3249 data points | (Δ/σ)max = 0.041 |
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084 | Background function: 15 Legendre polynoms |
Profile function: Pseudo-Voigt | Preferred orientation correction: March & Dollase |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1 | 0 | 0.3828 (3) | 0 | 0.01* | 0.5 |
M1a | 0 | 0.969 (11) | 0 | 0.01* | 0.0062 |
M1b | 0.5 | 0.832 (9) | 0 | 0.01* | 0.0062 |
M1c | 0 | −0.204 (6) | 0 | 0.01* | 0.0125 |
O1 | 0 | 0.8849 (14) | 0.5 | 0.02* | 0.5 |
Bond lengths (Å) top
Average | Minimum | Maximum | |
M1c—O1 | 1.61 (5) | 1.61 (5) | 1.61 (5) |
M1c—O1 | 1.61 (5) | 1.61 (5) | 1.61 (5) |
M1c—O1 | 2.48 (10) | 2.48 (10) | 2.48 (10) |
M1c—O1 | 2.48 (10) | 2.48 (10) | 2.48 (10) |