Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106016612/ck5015sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768106016612/ck5015fz22_190sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768106016612/ck5015fz22_190_p-4sup3.hkl |
For both compounds, data collection: X-AREA 1.2 (Stoe 2003); cell refinement: X-AREA 1.2 (Stoe 2003); data reduction: X-AREA 1.2 (Stoe 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND 3d (Crystal Impact 2005).
Ca2·Co0.90O7Si2Zn0.10 | Dx = 3.311 Mg m−3 |
Mr = 307.91 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, P4 | Cell parameters from 25736 reflections |
a = 23.518 (1) Å | θ = 1.7–30.9° |
c = 5.0263 (3) Å | µ = 4.94 mm−1 |
V = 2780.0 (2) Å3 | T = 190 K |
Z = 18 | Platelet, blue |
F(000) = 2723 | 0.15 × 0.12 × 0.02 mm |
IPDS-II (Stoe) diffractometer | 8488 independent reflections |
Radiation source: fine-focus sealed tube | 6594 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.078 |
Detector resolution: 6.7 pixels mm-1 | θmax = 31.2°, θmin = 1.9° |
ω–scans | h = −31→32 |
Absorption correction: numerical WinGX GAUSSIAN | k = −33→33 |
Tmin = 0.598, Tmax = 0.907 | l = −7→7 |
25012 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.087P)2 + 8.8885P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.076 | (Δ/σ)max = 0.231 |
wR(F2) = 0.195 | Δρmax = 1.50 e Å−3 |
S = 1.11 | Δρmin = −1.20 e Å−3 |
8488 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
331 parameters | Extinction coefficient: 0.0048 (4) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3772 Friedel pairs |
Primary atom site location: isomorphous structure methods | Absolute structure parameter: 0.00 (3) |
Ca2·Co0.90O7Si2Zn0.10 | Z = 18 |
Mr = 307.91 | Mo Kα radiation |
Tetragonal, P4 | µ = 4.94 mm−1 |
a = 23.518 (1) Å | T = 190 K |
c = 5.0263 (3) Å | 0.15 × 0.12 × 0.02 mm |
V = 2780.0 (2) Å3 |
IPDS-II (Stoe) diffractometer | 8488 independent reflections |
Absorption correction: numerical WinGX GAUSSIAN | 6594 reflections with I > 2σ(I) |
Tmin = 0.598, Tmax = 0.907 | Rint = 0.078 |
25012 measured reflections |
R[F2 > 2σ(F2)] = 0.076 | (Δ/σ)max = 0.231 |
wR(F2) = 0.195 | Δρmax = 1.50 e Å−3 |
S = 1.11 | Δρmin = −1.20 e Å−3 |
8488 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3772 Friedel pairs |
331 parameters | Absolute structure parameter: 0.00 (3) |
0 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Test refinement as merohedral (110) twin in P −4. Badly converging refinement, probably due to wrong space group. See refinement in space group P 21 21 2! Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.11459 (15) | 0.39725 (16) | 0.5275 (7) | 0.0299 (8) | |
Ca2 | 0.11046 (13) | 0.05725 (13) | 0.4985 (7) | 0.0214 (6) | |
Ca3 | 0.45227 (13) | 0.06563 (14) | 0.4916 (7) | 0.0281 (7) | |
Ca4 | 0.78025 (16) | 0.06078 (16) | 0.5128 (8) | 0.0361 (10) | |
Ca5 | 0.43341 (9) | 0.38085 (9) | 0.5181 (6) | 0.0104 (4) | |
Ca6 | −0.22187 (11) | 0.38985 (13) | 0.5064 (8) | 0.0185 (6) | |
Ca7 | 0.11870 (14) | 0.73067 (15) | 0.5179 (7) | 0.0256 (7) | |
Ca8 | −0.56018 (10) | 0.71942 (10) | 0.4942 (7) | 0.0125 (5) | |
Ca9 | −0.22220 (14) | 0.72146 (12) | 0.5002 (7) | 0.0202 (5) | |
Co1 | 0.0000 | 0.0000 | 0.0000 | 0.0293 (10) | 0.90 |
Co2 | 0.33662 (9) | 0.00264 (8) | −0.0009 (5) | 0.0194 (5) | 0.90 |
Co3 | 0.32869 (8) | 0.33019 (7) | 0.0039 (4) | 0.0148 (4) | 0.90 |
Co4 | 0.16388 (8) | 0.16851 (8) | −0.0122 (4) | 0.0153 (4) | 0.90 |
Co5 | 0.49935 (9) | 0.17160 (7) | −0.0029 (6) | 0.0180 (4) | 0.90 |
Co6 | 0.5000 | 0.5000 | 0.0000 | 0.0167 (7) | 0.90 |
Zn1 | 0.0000 | 0.0000 | 0.0000 | 0.0293 (10) | 0.10 |
Zn2 | 0.33662 (9) | 0.00264 (8) | −0.0009 (5) | 0.0194 (5) | 0.10 |
Zn3 | 0.32869 (8) | 0.33019 (7) | 0.0039 (4) | 0.0148 (4) | 0.10 |
Zn4 | 0.16388 (8) | 0.16851 (8) | −0.0122 (4) | 0.0153 (4) | 0.10 |
Zn5 | 0.49935 (9) | 0.17160 (7) | −0.0029 (6) | 0.0180 (4) | 0.10 |
Zn6 | 0.5000 | 0.5000 | 0.0000 | 0.0167 (7) | 0.10 |
Si1 | 0.04924 (16) | 0.45692 (16) | 0.9520 (7) | 0.0125 (6) | |
Si2 | 0.04350 (18) | 0.12221 (19) | 0.9346 (10) | 0.0198 (9) | |
Si3 | −0.05094 (18) | 0.21362 (18) | 0.9588 (10) | 0.0197 (8) | |
Si4 | 0.3824 (2) | 0.1221 (2) | 0.9321 (9) | 0.0247 (9) | |
Si5 | −0.28617 (16) | 0.78817 (15) | 0.9263 (7) | 0.0126 (7) | |
Si6 | 0.71235 (18) | 0.11521 (17) | 0.9380 (9) | 0.0166 (8) | |
Si7 | 0.62263 (18) | 0.2108 (2) | 0.9235 (9) | 0.0183 (8) | |
Si8 | 0.37917 (16) | 0.44871 (16) | 0.9548 (10) | 0.0148 (8) | |
Si9 | 0.29357 (16) | 0.54833 (17) | 0.9333 (9) | 0.0152 (7) | |
O1 | 0.0000 | 0.5000 | 0.840 (4) | 0.039 (4)* | |
O2 | 0.0538 (4) | 0.4600 (4) | 1.281 (2) | 0.026 (2)* | |
O3 | 0.0404 (6) | 0.3934 (6) | 0.831 (3) | 0.048 (3)* | |
O4 | 0.1060 (4) | 0.4775 (4) | 0.7987 (19) | 0.0183 (17)* | |
O5 | 0.0028 (8) | 0.1751 (7) | 0.830 (5) | 0.061 (5)* | |
O7 | 0.6639 (4) | 0.1586 (4) | 0.8177 (19) | 0.0206 (19)* | |
O8 | 0.3466 (3) | 0.5063 (3) | 0.8342 (15) | 0.0057 (13)* | |
O6 | 0.3289 (4) | 0.1600 (4) | 0.808 (2) | 0.0172 (18)* | |
O24 | 0.5605 (4) | 0.1977 (4) | 0.7641 (19) | 0.0176 (17)* | |
O18 | −0.2858 (4) | 0.7871 (4) | 1.245 (2) | 0.0191 (18)* | |
O26 | 0.6217 (6) | 0.2116 (6) | 1.230 (3) | 0.035 (3)* | |
O21 | 0.7124 (6) | 0.1220 (6) | 1.263 (3) | 0.043 (3)* | |
O31 | 0.2919 (3) | 0.5528 (4) | 1.2479 (18) | 0.0118 (15)* | |
O27 | 0.3718 (3) | 0.4441 (3) | 1.2632 (16) | 0.0106 (14)* | |
O32 | 0.3049 (4) | 0.6065 (4) | 0.7837 (19) | 0.0142 (16)* | |
O20 | −0.3072 (4) | 0.7323 (4) | 0.783 (2) | 0.0175 (19)* | |
O15 | 0.4394 (4) | 0.1495 (4) | 0.7704 (19) | 0.0183 (17)* | |
O30 | 0.2381 (3) | 0.5199 (3) | 0.7829 (16) | 0.0094 (14)* | |
O25 | 0.6484 (4) | 0.2639 (4) | 0.776 (2) | 0.0196 (18)* | |
O13 | −0.0516 (5) | 0.2120 (5) | 1.266 (3) | 0.029 (2)* | |
O19 | −0.2263 (4) | 0.8076 (4) | 0.7643 (18) | 0.0166 (16)* | |
O11 | 0.0457 (4) | 0.1216 (4) | 1.253 (2) | 0.0178 (19)* | |
O17 | 0.3885 (4) | 0.1275 (4) | 1.2468 (19) | 0.0225 (19)* | |
O12 | −0.1035 (4) | 0.1849 (4) | 0.783 (2) | 0.0194 (17)* | |
O29 | 0.3476 (4) | 0.3964 (4) | 0.7892 (18) | 0.0138 (16)* | |
O10 | 0.1017 (4) | 0.1401 (4) | 0.764 (2) | 0.0208 (18)* | |
O28 | 0.4425 (3) | 0.4521 (3) | 0.8280 (15) | 0.0089 (13)* | |
O16 | 0.3782 (4) | 0.0609 (4) | 0.8098 (19) | 0.0238 (18)* | |
O22 | 0.7675 (5) | 0.1446 (5) | 0.787 (3) | 0.036 (3)* | |
O9 | 0.0197 (5) | 0.0692 (6) | 0.784 (3) | 0.039 (3)* | |
O23 | 0.7099 (5) | 0.0546 (5) | 0.831 (2) | 0.034 (2)* | |
O14 | −0.0434 (5) | 0.2765 (5) | 0.813 (2) | 0.033 (2)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0338 (16) | 0.0397 (17) | 0.0162 (11) | 0.0192 (13) | 0.0045 (12) | 0.0007 (12) |
Ca2 | 0.0240 (13) | 0.0218 (12) | 0.0183 (14) | 0.0068 (10) | −0.0011 (11) | −0.0035 (11) |
Ca3 | 0.0233 (13) | 0.0313 (14) | 0.0298 (14) | 0.0099 (11) | 0.0084 (12) | 0.0163 (13) |
Ca4 | 0.0356 (16) | 0.046 (2) | 0.0267 (18) | 0.0194 (14) | 0.0082 (14) | 0.0170 (15) |
Ca5 | 0.0086 (8) | 0.0029 (8) | 0.0198 (11) | −0.0051 (6) | 0.0049 (9) | −0.0011 (8) |
Ca6 | 0.0091 (10) | 0.0189 (11) | 0.0277 (16) | −0.0006 (8) | 0.0058 (10) | 0.0053 (12) |
Ca7 | 0.0216 (12) | 0.0378 (16) | 0.0174 (13) | 0.0080 (10) | −0.0066 (11) | −0.0090 (12) |
Ca8 | 0.0093 (9) | 0.0095 (9) | 0.0187 (12) | −0.0066 (7) | −0.0016 (10) | −0.0008 (9) |
Ca9 | 0.0231 (12) | 0.0147 (11) | 0.0226 (13) | 0.0073 (8) | 0.0047 (12) | −0.0026 (12) |
Co1 | 0.0416 (16) | 0.0416 (16) | 0.0047 (16) | 0.000 | 0.000 | 0.000 |
Co2 | 0.0258 (9) | 0.0085 (7) | 0.0237 (11) | 0.0021 (5) | −0.0010 (9) | −0.0015 (7) |
Co3 | 0.0131 (7) | 0.0123 (7) | 0.0190 (10) | −0.0011 (5) | −0.0028 (7) | 0.0005 (7) |
Co4 | 0.0164 (8) | 0.0136 (8) | 0.0160 (9) | −0.0008 (5) | −0.0021 (7) | 0.0017 (7) |
Co5 | 0.0180 (8) | 0.0053 (6) | 0.0306 (12) | 0.0026 (5) | 0.0080 (8) | 0.0022 (8) |
Co6 | 0.0150 (9) | 0.0150 (9) | 0.0202 (19) | 0.000 | 0.000 | 0.000 |
Zn1 | 0.0416 (16) | 0.0416 (16) | 0.0047 (16) | 0.000 | 0.000 | 0.000 |
Zn2 | 0.0258 (9) | 0.0085 (7) | 0.0237 (11) | 0.0021 (5) | −0.0010 (9) | −0.0015 (7) |
Zn3 | 0.0131 (7) | 0.0123 (7) | 0.0190 (10) | −0.0011 (5) | −0.0028 (7) | 0.0005 (7) |
Zn4 | 0.0164 (8) | 0.0136 (8) | 0.0160 (9) | −0.0008 (5) | −0.0021 (7) | 0.0017 (7) |
Zn5 | 0.0180 (8) | 0.0053 (6) | 0.0306 (12) | 0.0026 (5) | 0.0080 (8) | 0.0022 (8) |
Zn6 | 0.0150 (9) | 0.0150 (9) | 0.0202 (19) | 0.000 | 0.000 | 0.000 |
Si1 | 0.0121 (14) | 0.0123 (14) | 0.0130 (13) | −0.0007 (11) | −0.0018 (12) | −0.0053 (12) |
Si2 | 0.0140 (17) | 0.0242 (19) | 0.021 (2) | 0.0042 (15) | −0.0059 (14) | −0.0047 (15) |
Si3 | 0.0201 (17) | 0.0195 (16) | 0.019 (2) | 0.0029 (13) | 0.0056 (15) | 0.0039 (15) |
Si4 | 0.0224 (19) | 0.022 (2) | 0.030 (2) | 0.0065 (15) | 0.0051 (17) | −0.0019 (18) |
Si5 | 0.0112 (14) | 0.0052 (13) | 0.0214 (16) | −0.0040 (10) | 0.0012 (13) | 0.0020 (12) |
Si6 | 0.0168 (17) | 0.0157 (16) | 0.0173 (18) | 0.0010 (13) | 0.0025 (14) | 0.0051 (13) |
Si7 | 0.0167 (17) | 0.0227 (19) | 0.0154 (19) | 0.0012 (14) | 0.0002 (14) | −0.0016 (14) |
Si8 | 0.0107 (14) | 0.0120 (14) | 0.022 (2) | 0.0015 (11) | −0.0006 (13) | 0.0001 (13) |
Si9 | 0.0092 (14) | 0.0148 (15) | 0.0215 (19) | −0.0021 (11) | 0.0002 (12) | 0.0028 (13) |
Ca1—O3 | 2.320 (14) | Si5—O18 | 1.604 (11) |
Ca1—O4 | 2.337 (10) | Si5—O6viii | 1.689 (9) |
Ca1—O2i | 2.399 (11) | Si5—O19 | 1.690 (10) |
Ca1—O7ii | 2.480 (10) | Si6—O23 | 1.525 (12) |
Ca1—O26iii | 2.624 (14) | Si6—O21 | 1.640 (17) |
Ca1—O24ii | 2.638 (10) | Si6—O7 | 1.644 (10) |
Ca1—O21iii | 2.792 (15) | Si6—O22 | 1.655 (13) |
Ca1—Si1 | 2.980 (5) | Si7—O26 | 1.541 (16) |
Ca2—O10 | 2.371 (10) | Si7—O25 | 1.573 (11) |
Ca2—O11i | 2.477 (11) | Si7—O7 | 1.654 (11) |
Ca2—O9iv | 2.497 (13) | Si7—O24 | 1.694 (10) |
Ca2—O12iv | 2.501 (10) | Si8—O27 | 1.563 (10) |
Ca2—O9 | 2.586 (13) | Si8—O28 | 1.622 (9) |
Ca2—O5iv | 2.65 (2) | Si8—O29 | 1.662 (10) |
Ca2—O13v | 2.669 (12) | Si8—O8 | 1.669 (8) |
Ca2—O11v | 2.736 (10) | Si9—O32 | 1.583 (10) |
Ca3—O16 | 2.367 (10) | Si9—O31 | 1.585 (10) |
Ca3—O2vi | 2.375 (11) | Si9—O30 | 1.650 (9) |
Ca3—O4vii | 2.399 (10) | Si9—O8 | 1.669 (8) |
Ca3—O17i | 2.425 (10) | O1—Si1viii | 1.639 (7) |
Ca3—O15 | 2.439 (10) | O1—Ca3ix | 2.533 (13) |
Ca3—O1iv | 2.533 (13) | O1—Ca3ii | 2.533 (13) |
Ca3—O2v | 3.039 (11) | O2—Ca3iii | 2.375 (11) |
Ca3—Si4 | 3.060 (5) | O2—Ca1xxi | 2.399 (11) |
Ca4—O23 | 2.306 (12) | O2—Ca3xi | 3.039 (11) |
Ca4—O22 | 2.423 (13) | O3—Zn2ix | 1.880 (14) |
Ca4—O5vii | 2.43 (2) | O3—Co2ix | 1.880 (14) |
Ca4—O21i | 2.489 (16) | O4—Zn5ii | 1.930 (10) |
Ca4—O10vii | 2.525 (11) | O4—Co5ii | 1.930 (10) |
Ca4—O11vi | 2.615 (10) | O4—Ca3ii | 2.399 (10) |
Ca4—O13vi | 2.874 (12) | O5—Ca4ii | 2.43 (2) |
Ca4—Si6 | 2.959 (6) | O5—Ca2ix | 2.65 (2) |
Ca5—O28 | 2.298 (8) | O7—Ca1vii | 2.480 (10) |
Ca5—O8vii | 2.407 (8) | O7—Ca9iv | 2.574 (10) |
Ca5—O31vi | 2.421 (9) | O8—Ca5ii | 2.407 (8) |
Ca5—O27i | 2.439 (8) | O8—Ca8xiv | 2.753 (8) |
Ca5—O29 | 2.463 (9) | O6—Si5viii | 1.689 (9) |
Ca5—O32vii | 2.524 (10) | O6—Ca7vii | 2.363 (11) |
Ca5—Si8 | 2.999 (5) | O6—Ca6iv | 2.583 (11) |
Ca5—O27vi | 3.091 (8) | O24—Zn5xxi | 1.954 (10) |
Ca6—O32viii | 2.400 (10) | O24—Co5xxi | 1.954 (10) |
Ca6—O15ix | 2.488 (10) | O24—Ca8viii | 2.374 (10) |
Ca6—O31x | 2.495 (9) | O24—Ca1vii | 2.638 (10) |
Ca6—O17xi | 2.542 (10) | O18—Ca9xxi | 2.502 (10) |
Ca6—O30viii | 2.566 (9) | O18—Ca7xvii | 2.545 (11) |
Ca6—O6ix | 2.583 (11) | O18—Ca6xxii | 2.754 (11) |
Ca6—O20xii | 2.657 (10) | O26—Ca8xxiii | 2.547 (15) |
Ca6—O18xiii | 2.754 (11) | O26—Ca1vi | 2.624 (14) |
Ca7—O14viii | 2.316 (12) | O26—Ca9v | 2.722 (14) |
Ca7—O6ii | 2.363 (11) | O21—Ca4xxi | 2.489 (16) |
Ca7—O12viii | 2.419 (10) | O21—Ca9v | 2.649 (15) |
Ca7—O13x | 2.431 (13) | O21—Ca1vi | 2.792 (15) |
Ca7—O19xiv | 2.458 (10) | O31—Ca5iii | 2.421 (9) |
Ca7—O18xv | 2.545 (11) | O31—Ca6xxiii | 2.495 (9) |
Ca7—Si3viii | 3.028 (6) | O31—Ca8xv | 2.968 (9) |
Ca7—O17iii | 3.050 (10) | O27—Ca5xxi | 2.439 (8) |
Ca8—O29xvi | 2.356 (9) | O27—Ca8xv | 2.471 (8) |
Ca8—O24viii | 2.374 (10) | O27—Ca5iii | 3.091 (8) |
Ca8—O27xvii | 2.471 (8) | O32—Zn3ii | 1.955 (9) |
Ca8—O26x | 2.547 (15) | O32—Co3ii | 1.955 (9) |
Ca8—O25viii | 2.543 (10) | O32—Ca6viii | 2.400 (10) |
Ca8—O30xvi | 2.547 (8) | O32—Ca5ii | 2.524 (10) |
Ca8—O8xvi | 2.753 (8) | O20—Zn3xxiii | 1.909 (10) |
Ca8—O31xvii | 2.968 (9) | O20—Co3xxiii | 1.909 (10) |
Ca9—O25ix | 2.419 (10) | O20—Ca6xxiv | 2.657 (10) |
Ca9—O19 | 2.423 (9) | O15—Zn5xxi | 1.886 (10) |
Ca9—O20 | 2.467 (10) | O15—Co5xxi | 1.886 (10) |
Ca9—O18i | 2.502 (10) | O15—Ca6iv | 2.488 (10) |
Ca9—O22ix | 2.566 (13) | O30—Zn5ii | 1.967 (8) |
Ca9—O7ix | 2.574 (10) | O30—Co5ii | 1.967 (8) |
Ca9—O21xi | 2.649 (15) | O30—Ca8xiv | 2.547 (8) |
Ca9—O26xi | 2.722 (14) | O30—Ca6viii | 2.566 (9) |
Co1—O9xviii | 2.011 (13) | O25—Zn3vii | 1.948 (10) |
Co1—O9iv | 2.011 (13) | O25—Co3vii | 1.948 (10) |
Co1—O9i | 2.011 (13) | O25—Ca9iv | 2.419 (10) |
Co1—O9ix | 2.011 (13) | O25—Ca8viii | 2.543 (10) |
Co2—O3iv | 1.880 (14) | O13—Ca7xxiii | 2.431 (13) |
Co2—O23xix | 1.929 (11) | O13—Ca2xi | 2.669 (12) |
Co2—O16i | 1.934 (10) | O13—Ca4iii | 2.874 (12) |
Co2—O14iv | 1.952 (11) | O19—Zn4xxiii | 1.932 (9) |
Co3—O20x | 1.909 (10) | O19—Co4xxiii | 1.932 (9) |
Co3—O29i | 1.945 (9) | O19—Ca7xvi | 2.458 (10) |
Co3—O25ii | 1.948 (10) | O11—Ca2xxi | 2.477 (11) |
Co3—O32vii | 1.955 (10) | O11—Ca4iii | 2.615 (10) |
Co4—O19x | 1.932 (9) | O11—Ca2xi | 2.736 (10) |
Co4—O22ii | 1.938 (13) | O17—Ca3xxi | 2.425 (10) |
Co4—O10i | 1.962 (10) | O17—Ca6v | 2.542 (10) |
Co4—O12iv | 1.977 (10) | O17—Ca7vi | 3.050 (10) |
Co5—O15i | 1.886 (10) | O12—Zn4ix | 1.977 (10) |
Co5—O4vii | 1.930 (10) | O12—Co4ix | 1.977 (10) |
Co5—O24i | 1.954 (10) | O12—Ca7viii | 2.419 (10) |
Co5—O30vii | 1.967 (8) | O12—Ca2ix | 2.501 (10) |
Co6—O28i | 1.961 (8) | O29—Zn3xxi | 1.945 (9) |
Co6—O28xx | 1.961 (8) | O29—Co3xxi | 1.945 (9) |
Co6—O28ii | 1.961 (8) | O29—Ca8xiv | 2.356 (9) |
Co6—O28vii | 1.961 (8) | O10—Zn4xxi | 1.962 (10) |
Si1—O4 | 1.616 (10) | O10—Co4xxi | 1.962 (10) |
Si1—O3 | 1.626 (14) | O10—Ca4ii | 2.525 (10) |
Si1—O1 | 1.639 (8) | O28—Zn6xxi | 1.961 (8) |
Si1—O2 | 1.658 (11) | O28—Co6xxi | 1.961 (8) |
Si2—O9 | 1.563 (14) | O16—Zn2xxi | 1.934 (10) |
Si2—O11 | 1.602 (12) | O16—Co2xxi | 1.934 (10) |
Si2—O5 | 1.656 (18) | O22—Zn4vii | 1.938 (13) |
Si2—O10 | 1.667 (11) | O22—Co4vii | 1.938 (13) |
Si3—O13 | 1.543 (14) | O22—Ca9iv | 2.566 (13) |
Si3—O14 | 1.660 (12) | O9—Zn1xxi | 2.011 (13) |
Si3—O12 | 1.661 (11) | O9—Co1xxi | 2.011 (13) |
Si3—O5 | 1.685 (18) | O9—Ca2ix | 2.497 (13) |
Si4—O16 | 1.568 (10) | O23—Zn2xxv | 1.929 (11) |
Si4—O17 | 1.594 (11) | O23—Co2xxv | 1.929 (11) |
Si4—O6 | 1.664 (9) | O14—Zn2ix | 1.952 (11) |
Si4—O15 | 1.695 (11) | O14—Co2ix | 1.952 (11) |
Si5—O20 | 1.578 (10) | O14—Ca7viii | 2.316 (12) |
O3—Ca1—O4 | 65.4 (4) | O1—Si1—O2 | 111.3 (7) |
O3—Ca1—O2i | 85.2 (4) | O9—Si2—O11 | 119.3 (7) |
O4—Ca1—O2i | 75.7 (3) | O9—Si2—O5 | 103.8 (9) |
O3—Ca1—O7ii | 138.7 (4) | O11—Si2—O5 | 110.1 (9) |
O4—Ca1—O7ii | 155.9 (4) | O9—Si2—O10 | 104.2 (7) |
O2i—Ca1—O7ii | 104.1 (3) | O11—Si2—O10 | 119.3 (5) |
O3—Ca1—O26iii | 109.9 (5) | O5—Si2—O10 | 97.0 (8) |
O4—Ca1—O26iii | 86.6 (4) | O13—Si3—O14 | 117.7 (7) |
O2i—Ca1—O26iii | 149.5 (4) | O13—Si3—O12 | 120.9 (6) |
O7ii—Ca1—O26iii | 82.2 (4) | O14—Si3—O12 | 102.0 (6) |
O3—Ca1—O24ii | 159.7 (4) | O13—Si3—O5 | 112.3 (9) |
O4—Ca1—O24ii | 94.8 (4) | O14—Si3—O5 | 103.2 (9) |
O2i—Ca1—O24ii | 85.6 (3) | O12—Si3—O5 | 97.7 (8) |
O7ii—Ca1—O24ii | 61.4 (3) | O16—Si4—O17 | 118.0 (6) |
O26iii—Ca1—O24ii | 71.2 (4) | O16—Si4—O6 | 107.2 (6) |
O3—Ca1—O21iii | 76.3 (5) | O17—Si4—O6 | 113.4 (6) |
O4—Ca1—O21iii | 122.1 (4) | O16—Si4—O15 | 102.2 (5) |
O2i—Ca1—O21iii | 143.2 (4) | O17—Si4—O15 | 112.0 (6) |
O7ii—Ca1—O21iii | 72.7 (4) | O6—Si4—O15 | 102.4 (5) |
O26iii—Ca1—O21iii | 67.3 (4) | O20—Si5—O18 | 116.4 (6) |
O24ii—Ca1—O21iii | 120.7 (4) | O20—Si5—O6viii | 104.7 (5) |
O3—Ca1—Si1 | 32.8 (3) | O18—Si5—O6viii | 111.5 (5) |
O4—Ca1—Si1 | 32.6 (2) | O20—Si5—O19 | 105.5 (5) |
O2i—Ca1—Si1 | 76.9 (3) | O18—Si5—O19 | 118.8 (6) |
O7ii—Ca1—Si1 | 171.5 (3) | O6viii—Si5—O19 | 97.5 (5) |
O26iii—Ca1—Si1 | 101.3 (3) | O23—Si6—O21 | 116.2 (7) |
O24ii—Ca1—Si1 | 127.1 (3) | O23—Si6—O7 | 115.1 (6) |
O21iii—Ca1—Si1 | 101.4 (3) | O21—Si6—O7 | 107.9 (7) |
O10—Ca2—O11i | 74.0 (3) | O23—Si6—O22 | 105.0 (6) |
O10—Ca2—O9iv | 151.9 (4) | O21—Si6—O22 | 114.6 (7) |
O11i—Ca2—O9iv | 85.5 (4) | O7—Si6—O22 | 96.6 (6) |
O10—Ca2—O12iv | 91.3 (4) | O26—Si7—O25 | 117.8 (7) |
O11i—Ca2—O12iv | 83.3 (3) | O26—Si7—O7 | 109.8 (7) |
O9iv—Ca2—O12iv | 105.4 (4) | O25—Si7—O7 | 102.3 (5) |
O10—Ca2—O9 | 61.7 (4) | O26—Si7—O24 | 117.5 (7) |
O11i—Ca2—O9 | 72.7 (4) | O25—Si7—O24 | 104.7 (5) |
O9iv—Ca2—O9 | 94.2 (6) | O7—Si7—O24 | 102.7 (5) |
O12iv—Ca2—O9 | 147.6 (4) | O27—Si8—O28 | 119.6 (5) |
O10—Ca2—O5iv | 147.0 (4) | O27—Si8—O29 | 113.3 (5) |
O11i—Ca2—O5iv | 111.6 (6) | O28—Si8—O29 | 104.5 (5) |
O9iv—Ca2—O5iv | 58.9 (5) | O27—Si8—O8 | 111.5 (5) |
O12iv—Ca2—O5iv | 58.5 (4) | O28—Si8—O8 | 103.8 (4) |
O9—Ca2—O5iv | 151.2 (5) | O29—Si8—O8 | 102.3 (5) |
O10—Ca2—O13v | 82.5 (4) | O32—Si9—O31 | 114.9 (5) |
O11i—Ca2—O13v | 143.3 (3) | O32—Si9—O30 | 105.4 (5) |
O9iv—Ca2—O13v | 124.4 (4) | O31—Si9—O30 | 117.7 (5) |
O12iv—Ca2—O13v | 69.3 (3) | O32—Si9—O8 | 104.2 (5) |
O9—Ca2—O13v | 119.8 (4) | O31—Si9—O8 | 110.8 (5) |
O5iv—Ca2—O13v | 74.7 (5) | O30—Si9—O8 | 102.4 (5) |
O10—Ca2—O11v | 118.6 (4) | Si1viii—O1—Si1 | 139.7 (12) |
O11i—Ca2—O11v | 145.8 (4) | Si1viii—O1—Ca3ix | 94.0 (3) |
O9iv—Ca2—O11v | 69.8 (4) | Si1—O1—Ca3ix | 112.5 (4) |
O12iv—Ca2—O11v | 125.1 (3) | Si1viii—O1—Ca3ii | 112.5 (4) |
O9—Ca2—O11v | 85.5 (4) | Si1—O1—Ca3ii | 94.0 (3) |
O5iv—Ca2—O11v | 76.0 (5) | Ca3ix—O1—Ca3ii | 97.8 (6) |
O13v—Ca2—O11v | 70.6 (4) | Si1—O2—Ca3iii | 121.7 (6) |
O16—Ca3—O2vi | 108.0 (4) | Si1—O2—Ca1xxi | 121.8 (5) |
O16—Ca3—O4vii | 159.3 (4) | Ca3iii—O2—Ca1xxi | 102.5 (4) |
O2vi—Ca3—O4vii | 75.0 (3) | Si1—O2—Ca3xi | 108.2 (5) |
O16—Ca3—O17i | 85.2 (3) | Ca3iii—O2—Ca3xi | 88.8 (3) |
O2vi—Ca3—O17i | 148.4 (4) | Ca1xxi—O2—Ca3xi | 108.6 (4) |
O4vii—Ca3—O17i | 83.1 (3) | Si1—O3—Zn2ix | 123.5 (8) |
O16—Ca3—O15 | 63.8 (3) | Si1—O3—Co2ix | 123.5 (8) |
O2vi—Ca3—O15 | 85.7 (3) | Zn2ix—O3—Co2ix | 0.00 (13) |
O4vii—Ca3—O15 | 96.6 (4) | Si1—O3—Ca1 | 96.5 (6) |
O17i—Ca3—O15 | 74.3 (3) | Zn2ix—O3—Ca1 | 137.0 (7) |
O16—Ca3—O1iv | 137.9 (3) | Co2ix—O3—Ca1 | 137.0 (7) |
O2vi—Ca3—O1iv | 82.0 (4) | Si1—O4—Zn5ii | 119.4 (6) |
O4vii—Ca3—O1iv | 62.4 (3) | Si1—O4—Co5ii | 119.4 (6) |
O17i—Ca3—O1iv | 107.8 (4) | Zn5ii—O4—Co5ii | 0.00 (19) |
O15—Ca3—O1iv | 157.8 (3) | Si1—O4—Ca1 | 96.1 (4) |
O16—Ca3—O2v | 75.3 (3) | Zn5ii—O4—Ca1 | 118.0 (4) |
O2vi—Ca3—O2v | 70.1 (4) | Co5ii—O4—Ca1 | 118.0 (4) |
O4vii—Ca3—O2v | 123.6 (3) | Si1—O4—Ca3ii | 99.7 (5) |
O17i—Ca3—O2v | 141.5 (3) | Zn5ii—O4—Ca3ii | 116.5 (4) |
O15—Ca3—O2v | 122.6 (3) | Co5ii—O4—Ca3ii | 116.5 (4) |
O1iv—Ca3—O2v | 70.0 (3) | Ca1—O4—Ca3ii | 103.6 (4) |
O16—Ca3—Si4 | 30.3 (2) | Si2—O5—Si3 | 135.6 (15) |
O2vi—Ca3—Si4 | 99.7 (3) | Si2—O5—Ca4ii | 103.0 (9) |
O4vii—Ca3—Si4 | 129.6 (3) | Si3—O5—Ca4ii | 117.4 (9) |
O17i—Ca3—Si4 | 77.0 (3) | Si2—O5—Ca2ix | 94.3 (8) |
O15—Ca3—Si4 | 33.6 (2) | Si3—O5—Ca2ix | 98.5 (8) |
O1iv—Ca3—Si4 | 168.0 (2) | Ca4ii—O5—Ca2ix | 96.1 (8) |
O2v—Ca3—Si4 | 99.3 (2) | Si6—O7—Si7 | 138.5 (7) |
O23—Ca4—O22 | 64.4 (4) | Si6—O7—Ca1vii | 113.6 (5) |
O23—Ca4—O5vii | 139.9 (5) | Si7—O7—Ca1vii | 101.2 (5) |
O22—Ca4—O5vii | 155.6 (5) | Si6—O7—Ca9iv | 103.0 (4) |
O23—Ca4—O21i | 85.8 (5) | Si7—O7—Ca9iv | 94.4 (4) |
O22—Ca4—O21i | 74.7 (5) | Ca1vii—O7—Ca9iv | 96.5 (4) |
O5vii—Ca4—O21i | 104.1 (6) | Si8—O8—Si9 | 135.7 (5) |
O23—Ca4—O10vii | 159.9 (4) | Si8—O8—Ca5ii | 126.3 (4) |
O22—Ca4—O10vii | 95.5 (4) | Si9—O8—Ca5ii | 96.9 (3) |
O5vii—Ca4—O10vii | 60.2 (5) | Si8—O8—Ca8xiv | 90.9 (3) |
O21i—Ca4—O10vii | 88.7 (4) | Si9—O8—Ca8xiv | 95.4 (3) |
O23—Ca4—O11vi | 108.2 (4) | Ca5ii—O8—Ca8xiv | 94.7 (3) |
O22—Ca4—O11vi | 87.9 (4) | Si4—O6—Si5viii | 134.8 (7) |
O5vii—Ca4—O11vi | 82.0 (5) | Si4—O6—Ca7vii | 119.3 (5) |
O21i—Ca4—O11vi | 150.6 (4) | Si5viii—O6—Ca7vii | 100.8 (4) |
O10vii—Ca4—O11vi | 69.2 (3) | Si4—O6—Ca6iv | 96.4 (5) |
O23—Ca4—O13vi | 73.7 (4) | Si5viii—O6—Ca6iv | 98.0 (4) |
O22—Ca4—O13vi | 122.4 (4) | Ca7vii—O6—Ca6iv | 97.9 (4) |
O5vii—Ca4—O13vi | 74.4 (6) | Si7—O24—Zn5xxi | 114.1 (5) |
O21i—Ca4—O13vi | 140.2 (5) | Si7—O24—Co5xxi | 114.1 (5) |
O10vii—Ca4—O13vi | 121.1 (4) | Zn5xxi—O24—Co5xxi | 0.00 (13) |
O11vi—Ca4—O13vi | 69.2 (4) | Si7—O24—Ca8viii | 97.1 (4) |
O23—Ca4—Si6 | 30.6 (3) | Zn5xxi—O24—Ca8viii | 126.7 (4) |
O22—Ca4—Si6 | 34.0 (3) | Co5xxi—O24—Ca8viii | 126.7 (4) |
O5vii—Ca4—Si6 | 170.4 (4) | Si7—O24—Ca1vii | 94.2 (4) |
O21i—Ca4—Si6 | 76.6 (4) | Zn5xxi—O24—Ca1vii | 112.2 (4) |
O10vii—Ca4—Si6 | 129.4 (3) | Co5xxi—O24—Ca1vii | 112.2 (4) |
O11vi—Ca4—Si6 | 102.1 (3) | Ca8viii—O24—Ca1vii | 107.0 (4) |
O13vi—Ca4—Si6 | 98.8 (3) | Si5—O18—Ca9xxi | 121.6 (5) |
O28—Ca5—O8vii | 133.4 (3) | Si5—O18—Ca7xvii | 117.0 (5) |
O28—Ca5—O31vi | 106.7 (3) | Ca9xxi—O18—Ca7xvii | 101.9 (4) |
O8vii—Ca5—O31vi | 89.4 (3) | Si5—O18—Ca6xxii | 116.7 (6) |
O28—Ca5—O27i | 88.1 (3) | Ca9xxi—O18—Ca6xxii | 104.6 (4) |
O8vii—Ca5—O27i | 99.6 (3) | Ca7xvii—O18—Ca6xxii | 89.4 (3) |
O31vi—Ca5—O27i | 149.5 (3) | Si7—O26—Ca8xxiii | 122.5 (8) |
O28—Ca5—O29 | 66.0 (3) | Si7—O26—Ca1vi | 117.2 (7) |
O8vii—Ca5—O29 | 160.0 (3) | Ca8xxiii—O26—Ca1vi | 102.5 (5) |
O31vi—Ca5—O29 | 88.2 (3) | Si7—O26—Ca9v | 119.1 (7) |
O27i—Ca5—O29 | 73.4 (3) | Ca8xxiii—O26—Ca9v | 99.9 (5) |
O28—Ca5—O32vii | 163.3 (3) | Ca1vi—O26—Ca9v | 89.7 (5) |
O8vii—Ca5—O32vii | 62.6 (3) | Si6—O21—Ca4xxi | 116.5 (8) |
O31vi—Ca5—O32vii | 74.4 (3) | Si6—O21—Ca9v | 122.3 (8) |
O27i—Ca5—O32vii | 84.0 (3) | Ca4xxi—O21—Ca9v | 103.7 (6) |
O29—Ca5—O32vii | 97.6 (3) | Si6—O21—Ca1vi | 111.6 (7) |
O28—Ca5—Si8 | 32.4 (2) | Ca4xxi—O21—Ca1vi | 111.4 (6) |
O8vii—Ca5—Si8 | 165.24 (19) | Ca9v—O21—Ca1vi | 87.7 (5) |
O31vi—Ca5—Si8 | 99.3 (2) | Si9—O31—Ca5iii | 118.2 (5) |
O27i—Ca5—Si8 | 78.9 (2) | Si9—O31—Ca6xxiii | 124.8 (5) |
O29—Ca5—Si8 | 33.6 (2) | Ca5iii—O31—Ca6xxiii | 104.2 (3) |
O32vii—Ca5—Si8 | 131.2 (2) | Si9—O31—Ca8xv | 112.2 (4) |
O28—Ca5—O27vi | 73.9 (3) | Ca5iii—O31—Ca8xv | 89.2 (3) |
O8vii—Ca5—O27vi | 71.9 (2) | Ca6xxiii—O31—Ca8xv | 101.4 (3) |
O31vi—Ca5—O27vi | 69.1 (3) | Si8—O27—Ca5xxi | 119.8 (4) |
O27i—Ca5—O27vi | 141.4 (3) | Si8—O27—Ca8xv | 126.0 (5) |
O29—Ca5—O27vi | 125.3 (3) | Ca5xxi—O27—Ca8xv | 103.4 (3) |
O32vii—Ca5—O27vi | 120.8 (3) | Si8—O27—Ca5iii | 106.3 (4) |
Si8—Ca5—O27vi | 99.94 (18) | Ca5xxi—O27—Ca5iii | 109.9 (3) |
O32viii—Ca6—O15ix | 149.8 (3) | Ca8xv—O27—Ca5iii | 85.5 (2) |
O32viii—Ca6—O31x | 75.3 (3) | Si9—O32—Zn3ii | 117.7 (6) |
O15ix—Ca6—O31x | 84.7 (3) | Si9—O32—Co3ii | 117.7 (6) |
O32viii—Ca6—O17xi | 115.3 (4) | Zn3ii—O32—Co3ii | 0.00 (12) |
O15ix—Ca6—O17xi | 71.4 (3) | Si9—O32—Ca6viii | 99.8 (5) |
O31x—Ca6—O17xi | 146.8 (3) | Zn3ii—O32—Ca6viii | 122.5 (4) |
O32viii—Ca6—O30viii | 62.3 (3) | Co3ii—O32—Ca6viii | 122.5 (4) |
O15ix—Ca6—O30viii | 91.0 (3) | Si9—O32—Ca5ii | 94.8 (4) |
O31x—Ca6—O30viii | 74.7 (3) | Zn3ii—O32—Ca5ii | 113.7 (4) |
O17xi—Ca6—O30viii | 82.8 (3) | Co3ii—O32—Ca5ii | 113.7 (4) |
O32viii—Ca6—O6ix | 146.5 (3) | Ca6viii—O32—Ca5ii | 103.9 (4) |
O15ix—Ca6—O6ix | 62.1 (3) | Si5—O20—Zn3xxiii | 117.3 (6) |
O31x—Ca6—O6ix | 110.7 (3) | Si5—O20—Co3xxiii | 117.3 (6) |
O17xi—Ca6—O6ix | 78.4 (3) | Zn3xxiii—O20—Co3xxiii | 0.00 (13) |
O30viii—Ca6—O6ix | 151.0 (3) | Si5—O20—Ca9 | 95.4 (5) |
O32viii—Ca6—O20xii | 90.8 (3) | Zn3xxiii—O20—Ca9 | 118.0 (4) |
O15ix—Ca6—O20xii | 108.3 (3) | Co3xxiii—O20—Ca9 | 118.0 (4) |
O31x—Ca6—O20xii | 80.9 (3) | Si5—O20—Ca6xxiv | 98.1 (4) |
O17xi—Ca6—O20xii | 127.8 (3) | Zn3xxiii—O20—Ca6xxiv | 115.9 (4) |
O30viii—Ca6—O20xii | 147.3 (3) | Co3xxiii—O20—Ca6xxiv | 115.9 (4) |
O6ix—Ca6—O20xii | 59.2 (3) | Ca9—O20—Ca6xxiv | 108.6 (4) |
O32viii—Ca6—O18xiii | 80.3 (3) | Si4—O15—Zn5xxi | 113.9 (6) |
O15ix—Ca6—O18xiii | 128.1 (3) | Si4—O15—Co5xxi | 113.9 (6) |
O31x—Ca6—O18xiii | 140.1 (3) | Zn5xxi—O15—Co5xxi | 0.0 (2) |
O17xi—Ca6—O18xiii | 72.6 (3) | Si4—O15—Ca3 | 93.8 (4) |
O30viii—Ca6—O18xiii | 120.1 (3) | Zn5xxi—O15—Ca3 | 118.5 (4) |
O6ix—Ca6—O18xiii | 75.0 (3) | Co5xxi—O15—Ca3 | 118.5 (4) |
O20xii—Ca6—O18xiii | 68.3 (3) | Si4—O15—Ca6iv | 99.1 (4) |
O14viii—Ca7—O6ii | 135.6 (4) | Zn5xxi—O15—Ca6iv | 120.0 (4) |
O14viii—Ca7—O12viii | 66.0 (4) | Co5xxi—O15—Ca6iv | 120.0 (4) |
O6ii—Ca7—O12viii | 158.4 (3) | Ca3—O15—Ca6iv | 106.9 (4) |
O14viii—Ca7—O13x | 83.0 (4) | Si9—O30—Zn5ii | 117.7 (5) |
O6ii—Ca7—O13x | 103.5 (4) | Si9—O30—Co5ii | 117.7 (5) |
O12viii—Ca7—O13x | 74.7 (4) | Zn5ii—O30—Co5ii | 0.00 (12) |
O14viii—Ca7—O19xiv | 159.8 (4) | Si9—O30—Ca8xiv | 103.9 (4) |
O6ii—Ca7—O19xiv | 63.6 (3) | Zn5ii—O30—Ca8xiv | 116.7 (3) |
O12viii—Ca7—O19xiv | 94.9 (3) | Co5ii—O30—Ca8xiv | 116.7 (3) |
O13x—Ca7—O19xiv | 85.9 (4) | Si9—O30—Ca6viii | 91.7 (4) |
O14viii—Ca7—O18xv | 110.8 (4) | Zn5ii—O30—Ca6viii | 112.1 (3) |
O6ii—Ca7—O18xv | 82.9 (3) | Co5ii—O30—Ca6viii | 112.1 (3) |
O12viii—Ca7—O18xv | 89.8 (3) | Ca8xiv—O30—Ca6viii | 112.0 (3) |
O13x—Ca7—O18xv | 153.3 (4) | Si7—O25—Zn3vii | 117.0 (6) |
O19xiv—Ca7—O18xv | 73.6 (3) | Si7—O25—Co3vii | 117.0 (6) |
O14viii—Ca7—Si3viii | 32.9 (3) | Zn3vii—O25—Co3vii | 0.00 (12) |
O6ii—Ca7—Si3viii | 168.4 (3) | Si7—O25—Ca9iv | 102.8 (5) |
O12viii—Ca7—Si3viii | 33.2 (2) | Zn3vii—O25—Ca9iv | 117.3 (4) |
O13x—Ca7—Si3viii | 78.5 (3) | Co3vii—O25—Ca9iv | 117.3 (4) |
O19xiv—Ca7—Si3viii | 128.0 (2) | Si7—O25—Ca8viii | 94.0 (5) |
O18xv—Ca7—Si3viii | 100.5 (3) | Zn3vii—O25—Ca8viii | 114.0 (4) |
O14viii—Ca7—O17iii | 74.8 (4) | Co3vii—O25—Ca8viii | 114.0 (4) |
O6ii—Ca7—O17iii | 72.3 (3) | Ca9iv—O25—Ca8viii | 108.7 (4) |
O12viii—Ca7—O17iii | 123.4 (3) | Si3—O13—Ca7xxiii | 121.0 (7) |
O13x—Ca7—O17iii | 139.1 (4) | Si3—O13—Ca2xi | 117.8 (6) |
O19xiv—Ca7—O17iii | 123.7 (3) | Ca7xxiii—O13—Ca2xi | 103.5 (4) |
O18xv—Ca7—O17iii | 67.6 (3) | Si3—O13—Ca4iii | 112.1 (6) |
Si3viii—Ca7—O17iii | 98.6 (2) | Ca7xxiii—O13—Ca4iii | 111.1 (5) |
O29xvi—Ca8—O24viii | 153.2 (3) | Ca2xi—O13—Ca4iii | 86.0 (4) |
O29xvi—Ca8—O27xvii | 74.7 (3) | Si5—O19—Zn4xxiii | 115.6 (5) |
O24viii—Ca8—O27xvii | 115.5 (3) | Si5—O19—Co4xxiii | 115.6 (5) |
O29xvi—Ca8—O26x | 82.2 (4) | Zn4xxiii—O19—Co4xxiii | 0.00 (14) |
O24viii—Ca8—O26x | 76.9 (4) | Si5—O19—Ca9 | 94.1 (4) |
O27xvii—Ca8—O26x | 146.5 (4) | Zn4xxiii—O19—Ca9 | 122.1 (4) |
O29xvi—Ca8—O25viii | 95.0 (3) | Co4xxiii—O19—Ca9 | 122.1 (4) |
O24viii—Ca8—O25viii | 63.4 (3) | Si5—O19—Ca7xvi | 97.2 (4) |
O27xvii—Ca8—O25viii | 83.8 (3) | Zn4xxiii—O19—Ca7xvi | 116.3 (4) |
O26x—Ca8—O25viii | 74.3 (4) | Co4xxiii—O19—Ca7xvi | 116.3 (4) |
O29xvi—Ca8—O30xvi | 104.6 (3) | Ca9—O19—Ca7xvi | 106.8 (4) |
O24viii—Ca8—O30xvi | 89.6 (3) | Si2—O11—Ca2xxi | 121.5 (6) |
O27xvii—Ca8—O30xvi | 125.5 (3) | Si2—O11—Ca4iii | 116.5 (5) |
O26x—Ca8—O30xvi | 83.4 (4) | Ca2xxi—O11—Ca4iii | 103.4 (4) |
O25viii—Ca8—O30xvi | 148.0 (3) | Si2—O11—Ca2xi | 115.4 (5) |
O29xvi—Ca8—O8xvi | 60.4 (3) | Ca2xxi—O11—Ca2xi | 105.0 (4) |
O24viii—Ca8—O8xvi | 143.8 (3) | Ca4iii—O11—Ca2xi | 90.0 (3) |
O27xvii—Ca8—O8xvi | 77.5 (3) | Si4—O17—Ca3xxi | 120.7 (5) |
O26x—Ca8—O8xvi | 111.7 (4) | Si4—O17—Ca6v | 123.8 (5) |
O25viii—Ca8—O8xvi | 152.2 (3) | Ca3xxi—O17—Ca6v | 105.6 (4) |
O30xvi—Ca8—O8xvi | 58.3 (2) | Si4—O17—Ca7vi | 107.3 (5) |
O29xvi—Ca8—O31xvii | 126.3 (3) | Ca3xxi—O17—Ca7vi | 109.3 (4) |
O24viii—Ca8—O31xvii | 80.0 (3) | Ca6v—O17—Ca7vi | 83.2 (3) |
O27xvii—Ca8—O31xvii | 70.7 (2) | Si3—O12—Zn4ix | 111.6 (6) |
O26x—Ca8—O31xvii | 142.5 (4) | Si3—O12—Co4ix | 111.6 (6) |
O25viii—Ca8—O31xvii | 120.0 (3) | Zn4ix—O12—Co4ix | 0.00 (14) |
O30xvi—Ca8—O31xvii | 67.2 (3) | Si3—O12—Ca7viii | 94.0 (4) |
O8xvi—Ca8—O31xvii | 72.7 (2) | Zn4ix—O12—Ca7viii | 114.3 (4) |
O25ix—Ca9—O19 | 153.2 (4) | Co4ix—O12—Ca7viii | 114.3 (4) |
O25ix—Ca9—O20 | 94.4 (4) | Si3—O12—Ca2ix | 105.2 (5) |
O19—Ca9—O20 | 64.3 (3) | Zn4ix—O12—Ca2ix | 119.4 (4) |
O25ix—Ca9—O18i | 84.3 (4) | Co4ix—O12—Ca2ix | 119.4 (4) |
O19—Ca9—O18i | 75.0 (3) | Ca7viii—O12—Ca2ix | 109.1 (4) |
O20—Ca9—O18i | 75.3 (3) | Si8—O29—Zn3xxi | 114.6 (5) |
O25ix—Ca9—O22ix | 105.4 (4) | Si8—O29—Co3xxi | 114.6 (5) |
O19—Ca9—O22ix | 89.0 (4) | Zn3xxi—O29—Co3xxi | 0.00 (13) |
O20—Ca9—O22ix | 149.0 (4) | Si8—O29—Ca8xiv | 106.3 (4) |
O18i—Ca9—O22ix | 83.0 (4) | Zn3xxi—O29—Ca8xiv | 122.0 (4) |
O25ix—Ca9—O7ix | 60.4 (3) | Co3xxi—O29—Ca8xiv | 122.0 (4) |
O19—Ca9—O7ix | 143.4 (3) | Si8—O29—Ca5 | 91.2 (4) |
O20—Ca9—O7ix | 152.1 (3) | Zn3xxi—O29—Ca5 | 112.0 (4) |
O18i—Ca9—O7ix | 110.8 (3) | Co3xxi—O29—Ca5 | 112.0 (4) |
O22ix—Ca9—O7ix | 57.3 (4) | Ca8xiv—O29—Ca5 | 106.1 (4) |
O25ix—Ca9—O21xi | 124.2 (4) | Si2—O10—Zn4xxi | 113.8 (6) |
O19—Ca9—O21xi | 81.7 (4) | Si2—O10—Co4xxi | 113.8 (6) |
O20—Ca9—O21xi | 118.0 (4) | Zn4xxi—O10—Co4xxi | 0.00 (16) |
O18i—Ca9—O21xi | 144.2 (5) | Si2—O10—Ca2 | 98.9 (5) |
O22ix—Ca9—O21xi | 69.7 (4) | Zn4xxi—O10—Ca2 | 122.5 (4) |
O7ix—Ca9—O21xi | 73.7 (4) | Co4xxi—O10—Ca2 | 122.5 (4) |
O25ix—Ca9—O26xi | 73.2 (4) | Si2—O10—Ca4ii | 99.1 (5) |
O19—Ca9—O26xi | 116.8 (4) | Zn4xxi—O10—Ca4ii | 110.3 (4) |
O20—Ca9—O26xi | 82.9 (4) | Co4xxi—O10—Ca4ii | 110.3 (4) |
O18i—Ca9—O26xi | 147.3 (5) | Ca2—O10—Ca4ii | 109.4 (4) |
O22ix—Ca9—O26xi | 125.4 (4) | Si8—O28—Zn6xxi | 119.2 (4) |
O7ix—Ca9—O26xi | 78.6 (4) | Si8—O28—Co6xxi | 119.2 (4) |
O21xi—Ca9—O26xi | 68.0 (4) | Zn6xxi—O28—Co6xxi | 0.0 |
O9xviii—Co1—O9iv | 107.0 (4) | Si8—O28—Ca5 | 98.3 (4) |
O9xviii—Co1—O9i | 114.6 (8) | Zn6xxi—O28—Ca5 | 141.4 (4) |
O9iv—Co1—O9i | 107.0 (4) | Co6xxi—O28—Ca5 | 141.4 (4) |
O9xviii—Co1—O9ix | 107.0 (4) | Si4—O16—Zn2xxi | 119.3 (6) |
O9iv—Co1—O9ix | 114.6 (8) | Si4—O16—Co2xxi | 119.3 (6) |
O9i—Co1—O9ix | 107.0 (4) | Zn2xxi—O16—Co2xxi | 0.00 (14) |
O3iv—Co2—O23xix | 103.0 (5) | Si4—O16—Ca3 | 100.1 (5) |
O3iv—Co2—O16i | 104.2 (5) | Zn2xxi—O16—Ca3 | 137.5 (5) |
O23xix—Co2—O16i | 124.5 (5) | Co2xxi—O16—Ca3 | 137.5 (5) |
O3iv—Co2—O14iv | 124.0 (6) | Si6—O22—Zn4vii | 115.9 (7) |
O23xix—Co2—O14iv | 98.3 (5) | Si6—O22—Co4vii | 115.9 (7) |
O16i—Co2—O14iv | 104.9 (4) | Zn4vii—O22—Co4vii | 0.00 (18) |
O20x—Co3—O29i | 110.7 (4) | Si6—O22—Ca4 | 91.1 (6) |
O20x—Co3—O25ii | 108.8 (4) | Zn4vii—O22—Ca4 | 115.3 (6) |
O29i—Co3—O25ii | 106.6 (4) | Co4vii—O22—Ca4 | 115.3 (6) |
O20x—Co3—O32vii | 106.8 (4) | Si6—O22—Ca9iv | 103.0 (6) |
O29i—Co3—O32vii | 111.6 (4) | Zn4vii—O22—Ca9iv | 119.3 (6) |
O25ii—Co3—O32vii | 112.3 (4) | Co4vii—O22—Ca9iv | 119.3 (6) |
O19x—Co4—O22ii | 107.0 (4) | Ca4—O22—Ca9iv | 108.2 (5) |
O19x—Co4—O10i | 109.5 (4) | Si2—O9—Zn1xxi | 117.8 (8) |
O22ii—Co4—O10i | 115.1 (5) | Si2—O9—Co1xxi | 117.8 (8) |
O19x—Co4—O12iv | 111.9 (4) | Zn1xxi—O9—Co1xxi | 0.0 |
O22ii—Co4—O12iv | 108.6 (5) | Si2—O9—Ca2ix | 103.0 (6) |
O10i—Co4—O12iv | 104.8 (4) | Zn1xxi—O9—Ca2ix | 117.0 (6) |
O15i—Co5—O4vii | 108.2 (4) | Co1xxi—O9—Ca2ix | 117.0 (6) |
O15i—Co5—O24i | 105.9 (4) | Si2—O9—Ca2 | 93.5 (6) |
O4vii—Co5—O24i | 111.3 (4) | Zn1xxi—O9—Ca2 | 113.7 (6) |
O15i—Co5—O30vii | 112.7 (3) | Co1xxi—O9—Ca2 | 113.7 (6) |
O4vii—Co5—O30vii | 113.6 (4) | Ca2ix—O9—Ca2 | 109.0 (5) |
O24i—Co5—O30vii | 104.8 (4) | Si6—O23—Zn2xxv | 121.3 (7) |
O28i—Co6—O28xx | 127.7 (4) | Si6—O23—Co2xxv | 121.3 (7) |
O28i—Co6—O28ii | 101.20 (17) | Zn2xxv—O23—Co2xxv | 0.00 (13) |
O28xx—Co6—O28ii | 101.20 (17) | Si6—O23—Ca4 | 99.1 (6) |
O28i—Co6—O28vii | 101.20 (17) | Zn2xxv—O23—Ca4 | 139.0 (6) |
O28xx—Co6—O28vii | 101.20 (17) | Co2xxv—O23—Ca4 | 139.0 (6) |
O28ii—Co6—O28vii | 127.7 (4) | Si3—O14—Zn2ix | 119.0 (7) |
O4—Si1—O3 | 101.7 (6) | Si3—O14—Co2ix | 119.0 (7) |
O4—Si1—O1 | 103.6 (6) | Zn2ix—O14—Co2ix | 0.00 (16) |
O3—Si1—O1 | 110.5 (6) | Si3—O14—Ca7viii | 97.8 (5) |
O4—Si1—O2 | 114.1 (6) | Zn2ix—O14—Ca7viii | 137.5 (6) |
O3—Si1—O2 | 114.8 (6) | Co2ix—O14—Ca7viii | 137.5 (6) |
Symmetry codes: (i) x, y, z−1; (ii) y, −x+1, −z+1; (iii) y, −x+1, −z+2; (iv) y, −x, −z+1; (v) y, −x, −z+2; (vi) −y+1, x, −z+2; (vii) −y+1, x, −z+1; (viii) −x, −y+1, z; (ix) −y, x, −z+1; (x) −x, −y+1, z−1; (xi) −y, x, −z+2; (xii) y−1, −x, −z+1; (xiii) y−1, −x, −z+2; (xiv) −y+1, x+1, −z+1; (xv) −y+1, x+1, −z+2; (xvi) y−1, −x+1, −z+1; (xvii) y−1, −x+1, −z+2; (xviii) −x, −y, z−1; (xix) −x+1, −y, z−1; (xx) −x+1, −y+1, z−1; (xxi) x, y, z+1; (xxii) −y, x+1, −z+2; (xxiii) −x, −y+1, z+1; (xxiv) −y, x+1, −z+1; (xxv) −x+1, −y, z+1. |
Ca2·Co0.90O7Si2Zn0.10 | Dx = 3.311 Mg m−3 |
Mr = 307.91 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P21212 | Cell parameters from 25736 reflections |
a = 23.518 (1) Å | θ = 1.7–30.9° |
b = 23.518 (1) Å | µ = 4.94 mm−1 |
c = 5.0263 (3) Å | T = 190 K |
V = 2780.0 (2) Å3 | Platelet, blue |
Z = 18 | 0.15 × 0.12 × 0.02 mm |
F(000) = 2723 |
IPDS-II (Stoe) diffractometer | 7239 independent reflections |
Radiation source: fine-focus sealed tube | 5777 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.080 |
Detector resolution: 6.7 pixels mm-1 | θmax = 29.0°, θmin = 1.9° |
ω–scans | h = −30→31 |
Absorption correction: numerical WinGX GAUSSIAN | k = −32→31 |
Tmin = 0.598, Tmax = 0.907 | l = −6→6 |
22026 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.040P)2 + 1.2P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.053 | (Δ/σ)max < 0.001 |
wR(F2) = 0.114 | Δρmax = 0.84 e Å−3 |
S = 1.10 | Δρmin = −0.85 e Å−3 |
7239 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
332 parameters | Extinction coefficient: 0.00099 (11) |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3076 Friedel pairs |
Primary atom site location: isomorphous structure methods | Absolute structure parameter: −0.001 (18) |
Ca2·Co0.90O7Si2Zn0.10 | V = 2780.0 (2) Å3 |
Mr = 307.91 | Z = 18 |
Orthorhombic, P21212 | Mo Kα radiation |
a = 23.518 (1) Å | µ = 4.94 mm−1 |
b = 23.518 (1) Å | T = 190 K |
c = 5.0263 (3) Å | 0.15 × 0.12 × 0.02 mm |
IPDS-II (Stoe) diffractometer | 7239 independent reflections |
Absorption correction: numerical WinGX GAUSSIAN | 5777 reflections with I > 2σ(I) |
Tmin = 0.598, Tmax = 0.907 | Rint = 0.080 |
22026 measured reflections |
R[F2 > 2σ(F2)] = 0.053 | 0 restraints |
wR(F2) = 0.114 | Δρmax = 0.84 e Å−3 |
S = 1.10 | Δρmin = −0.85 e Å−3 |
7239 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3076 Friedel pairs |
332 parameters | Absolute structure parameter: −0.001 (18) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement as pseudomerohedral (110) twin Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co1 | 0.0000 | 0.0000 | −0.0059 (7) | 0.0115 (4) | 0.90 |
Co2 | 0.00651 (8) | 0.33616 (7) | 0.0069 (4) | 0.0114 (3) | 0.90 |
Co3 | 0.16332 (8) | 0.16158 (7) | 0.0100 (5) | 0.0117 (2) | 0.90 |
Co4 | 0.33358 (7) | 0.00207 (7) | 0.0105 (4) | 0.0127 (4) | 0.90 |
Co5 | 0.33476 (8) | 0.33043 (8) | 0.0049 (5) | 0.01260 (19) | 0.90 |
Zn1 | 0.0000 | 0.0000 | −0.0059 (7) | 0.0115 (4) | 0.10 |
Zn2 | 0.00651 (8) | 0.33616 (7) | 0.0069 (4) | 0.0114 (3) | 0.10 |
Zn3 | 0.16332 (8) | 0.16158 (7) | 0.0100 (5) | 0.0117 (2) | 0.10 |
Zn4 | 0.33358 (7) | 0.00207 (7) | 0.0105 (4) | 0.0127 (4) | 0.10 |
Zn5 | 0.33476 (8) | 0.33043 (8) | 0.0049 (5) | 0.01260 (19) | 0.10 |
Ca1 | 0.10820 (11) | 0.05357 (10) | 0.5006 (7) | 0.0132 (5) | |
Ca2 | 0.11500 (11) | 0.39195 (12) | 0.4888 (5) | 0.0150 (4) | |
Ca3 | 0.05507 (12) | 0.22526 (11) | 0.4983 (6) | 0.0139 (5) | |
Ca4 | 0.27532 (12) | 0.11121 (10) | 0.5111 (6) | 0.0137 (5) | |
Ca5 | 0.26916 (10) | 0.45062 (10) | 0.4757 (6) | 0.0150 (5) | |
Ca6 | 0.21553 (10) | 0.26589 (10) | 0.5205 (5) | 0.0159 (5) | |
Ca7 | 0.44149 (13) | 0.05279 (12) | 0.5221 (5) | 0.0163 (5) | |
Ca8 | 0.45043 (10) | 0.39740 (10) | 0.5132 (7) | 0.0153 (5) | |
Ca9 | 0.40127 (10) | 0.21271 (9) | 0.4951 (7) | 0.0152 (5) | |
Si1 | 0.04227 (16) | 0.12069 (15) | −0.0725 (9) | 0.0120 (7) | |
Si2 | 0.04896 (17) | 0.45591 (16) | −0.0822 (7) | 0.0124 (6) | |
Si3 | 0.12568 (15) | 0.28568 (16) | 0.0680 (8) | 0.0114 (7) | |
Si4 | 0.21245 (16) | 0.04163 (15) | 0.0737 (8) | 0.0115 (7) | |
Si5 | 0.21494 (15) | 0.38200 (15) | 0.0454 (9) | 0.0113 (6) | |
Si6 | 0.28315 (15) | 0.20981 (15) | −0.0427 (7) | 0.0116 (6) | |
Si7 | 0.38118 (16) | 0.12307 (15) | −0.0531 (7) | 0.0120 (6) | |
Si8 | 0.38259 (15) | 0.45151 (15) | −0.0519 (9) | 0.0110 (7) | |
Si9 | 0.45545 (15) | 0.28014 (15) | 0.0585 (9) | 0.0132 (7) | |
O1 | −0.0077 (4) | 0.1650 (3) | 0.8211 (19) | 0.0162 (18)* | |
O2 | 0.1740 (3) | −0.0145 (3) | 0.1769 (16) | 0.0157 (16)* | |
O3 | 0.1788 (3) | 0.3266 (3) | 0.1690 (13) | 0.0160 (14)* | |
O4 | 0.3388 (4) | 0.1753 (4) | 0.8348 (16) | 0.0181 (17)* | |
O5 | 0.5000 | 0.0000 | 0.201 (2) | 0.015 (2)* | |
O6 | 0.0430 (4) | 0.1191 (4) | 0.241 (2) | 0.021 (2)* | |
O7 | 0.0505 (4) | 0.4577 (3) | 0.2360 (15) | 0.0154 (15)* | |
O8 | 0.1235 (4) | 0.2826 (4) | 0.753 (2) | 0.021 (2)* | |
O9 | 0.2160 (3) | 0.0430 (3) | 0.7517 (17) | 0.0137 (16)* | |
O10 | 0.2094 (3) | 0.3838 (4) | 0.7248 (17) | 0.0140 (16)* | |
O11 | 0.2775 (3) | 0.2035 (3) | 0.2734 (14) | 0.0158 (16)* | |
O12 | 0.3854 (4) | 0.1223 (4) | 0.2634 (15) | 0.0148 (15)* | |
O13 | 0.3868 (3) | 0.4587 (3) | 0.2623 (17) | 0.0155 (16)* | |
O14 | 0.4611 (4) | 0.2756 (4) | 0.7465 (18) | 0.0219 (18)* | |
O15 | 0.0246 (4) | 0.0627 (4) | 0.7697 (19) | 0.0168 (18)* | |
O16 | 0.0988 (4) | 0.1430 (4) | 0.7793 (17) | 0.0175 (18)* | |
O17 | 0.0334 (3) | 0.3964 (3) | 0.7707 (16) | 0.0157 (16)* | |
O18 | 0.1047 (3) | 0.4789 (3) | 0.7639 (17) | 0.0153 (16)* | |
O19 | 0.1384 (3) | 0.2262 (3) | 0.2229 (17) | 0.0170 (17)* | |
O20 | 0.0708 (3) | 0.3119 (3) | 0.2203 (16) | 0.0130 (15)* | |
O21 | 0.1831 (4) | 0.0954 (3) | 0.2315 (16) | 0.0167 (17)* | |
O22 | 0.2720 (3) | 0.0292 (3) | 0.2311 (17) | 0.0142 (16)* | |
O23 | 0.1861 (3) | 0.4359 (3) | 0.2058 (16) | 0.0129 (15)* | |
O24 | 0.2783 (3) | 0.3778 (3) | 0.1714 (16) | 0.0185 (15)* | |
O25 | 0.2874 (3) | 0.2725 (3) | 0.8290 (15) | 0.0155 (14)* | |
O26 | 0.2311 (3) | 0.1803 (3) | 0.7981 (16) | 0.0162 (15)* | |
O27 | 0.3558 (3) | 0.0673 (3) | 0.7931 (17) | 0.0124 (15)* | |
O28 | 0.4404 (3) | 0.1369 (3) | 0.7894 (15) | 0.0137 (15)* | |
O29 | 0.3800 (3) | 0.3885 (3) | 0.8242 (14) | 0.0160 (14)* | |
O30 | 0.4345 (4) | 0.4818 (4) | 0.7833 (18) | 0.0162 (17)* | |
O31 | 0.4837 (3) | 0.2268 (3) | 0.2258 (17) | 0.0124 (15)* | |
O32 | 0.3922 (3) | 0.2848 (3) | 0.1753 (16) | 0.0185 (15)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0128 (10) | 0.0089 (9) | 0.0128 (11) | −0.0011 (7) | 0.000 | 0.000 |
Co2 | 0.0114 (7) | 0.0092 (7) | 0.0136 (9) | 0.0007 (6) | −0.0010 (6) | 0.0009 (7) |
Co3 | 0.0111 (7) | 0.0098 (7) | 0.0142 (5) | −0.0005 (6) | 0.0005 (6) | −0.0013 (7) |
Co4 | 0.0114 (7) | 0.0092 (7) | 0.0173 (11) | 0.0007 (6) | 0.0002 (8) | −0.0001 (6) |
Co5 | 0.0107 (8) | 0.0093 (7) | 0.0178 (5) | 0.0006 (7) | −0.0008 (7) | 0.0014 (7) |
Zn1 | 0.0128 (10) | 0.0089 (9) | 0.0128 (11) | −0.0011 (7) | 0.000 | 0.000 |
Zn2 | 0.0114 (7) | 0.0092 (7) | 0.0136 (9) | 0.0007 (6) | −0.0010 (6) | 0.0009 (7) |
Zn3 | 0.0111 (7) | 0.0098 (7) | 0.0142 (5) | −0.0005 (6) | 0.0005 (6) | −0.0013 (7) |
Zn4 | 0.0114 (7) | 0.0092 (7) | 0.0173 (11) | 0.0007 (6) | 0.0002 (8) | −0.0001 (6) |
Zn5 | 0.0107 (8) | 0.0093 (7) | 0.0178 (5) | 0.0006 (7) | −0.0008 (7) | 0.0014 (7) |
Ca1 | 0.0139 (10) | 0.0120 (9) | 0.0136 (12) | 0.0006 (6) | 0.0007 (10) | −0.0018 (10) |
Ca2 | 0.0121 (10) | 0.0148 (10) | 0.0180 (11) | 0.0007 (6) | 0.0014 (10) | −0.0006 (10) |
Ca3 | 0.0141 (10) | 0.0130 (10) | 0.0146 (12) | −0.0021 (8) | 0.0006 (10) | 0.0021 (10) |
Ca4 | 0.0138 (10) | 0.0115 (9) | 0.0158 (13) | −0.0012 (7) | 0.0002 (10) | −0.0002 (9) |
Ca5 | 0.0172 (9) | 0.0105 (9) | 0.0171 (11) | −0.0028 (7) | 0.0003 (10) | −0.0014 (9) |
Ca6 | 0.0145 (9) | 0.0180 (10) | 0.0151 (10) | 0.0029 (7) | −0.0001 (8) | 0.0014 (8) |
Ca7 | 0.0178 (11) | 0.0133 (9) | 0.0177 (10) | 0.0028 (7) | −0.0009 (10) | 0.0001 (10) |
Ca8 | 0.0150 (10) | 0.0170 (10) | 0.0138 (12) | 0.0035 (7) | 0.0030 (10) | −0.0023 (10) |
Ca9 | 0.0168 (9) | 0.0105 (8) | 0.0183 (11) | −0.0025 (7) | 0.0003 (10) | 0.0007 (9) |
Si1 | 0.0107 (15) | 0.0097 (14) | 0.0157 (19) | −0.0012 (10) | −0.0002 (12) | −0.0015 (12) |
Si2 | 0.0123 (15) | 0.0113 (15) | 0.0135 (14) | 0.0003 (10) | −0.0003 (12) | 0.0003 (12) |
Si3 | 0.0087 (15) | 0.0122 (15) | 0.0133 (16) | −0.0017 (10) | 0.0004 (12) | −0.0005 (12) |
Si4 | 0.0102 (15) | 0.0128 (15) | 0.0114 (16) | −0.0007 (10) | 0.0024 (12) | 0.0005 (11) |
Si5 | 0.0080 (13) | 0.0104 (14) | 0.0154 (16) | −0.0012 (10) | −0.0015 (13) | −0.0006 (13) |
Si6 | 0.0093 (14) | 0.0140 (14) | 0.0116 (11) | −0.0007 (9) | −0.0004 (12) | 0.0028 (12) |
Si7 | 0.0101 (14) | 0.0113 (14) | 0.0147 (12) | 0.0012 (10) | −0.0004 (13) | 0.0014 (13) |
Si8 | 0.0087 (13) | 0.0128 (14) | 0.0116 (17) | 0.0007 (10) | −0.0010 (12) | −0.0006 (12) |
Si9 | 0.0101 (15) | 0.0102 (14) | 0.0194 (17) | −0.0019 (9) | −0.0009 (13) | 0.0006 (12) |
Co1—O15i | 1.944 (9) | Si1—O15ii | 1.632 (9) |
Co1—O15ii | 1.944 (9) | Si1—O1ii | 1.659 (8) |
Co1—O30iii | 1.952 (9) | Si2—O7 | 1.601 (8) |
Co1—O30iv | 1.952 (9) | Si2—O18ii | 1.615 (9) |
Co2—O20 | 1.940 (8) | Si2—O17ii | 1.624 (8) |
Co2—O17ii | 1.954 (8) | Si2—O5v | 1.661 (5) |
Co2—O31v | 1.961 (8) | Si3—O8ii | 1.585 (11) |
Co2—O28iii | 1.966 (8) | Si3—O20 | 1.622 (8) |
Co3—O19 | 1.949 (9) | Si3—O19 | 1.629 (9) |
Co3—O16ii | 1.959 (9) | Si3—O3 | 1.657 (8) |
Co3—O26ii | 1.966 (8) | Si4—O9ii | 1.621 (10) |
Co3—O21 | 1.970 (8) | Si4—O22 | 1.635 (9) |
Co4—O18iv | 1.921 (8) | Si4—O21 | 1.644 (9) |
Co4—O22 | 1.932 (8) | Si4—O2 | 1.682 (9) |
Co4—O23vi | 1.954 (8) | Si5—O10ii | 1.617 (10) |
Co4—O27ii | 1.955 (8) | Si5—O24 | 1.621 (8) |
Co5—O24 | 1.926 (8) | Si5—O23 | 1.649 (8) |
Co5—O32 | 1.927 (8) | Si5—O3 | 1.675 (8) |
Co5—O29ii | 1.955 (7) | Si6—O11 | 1.601 (8) |
Co5—O25ii | 1.971 (7) | Si6—O25ii | 1.611 (7) |
Ca1—O15 | 2.397 (9) | Si6—O26ii | 1.619 (8) |
Ca1—O30iv | 2.428 (9) | Si6—O4ii | 1.658 (8) |
Ca1—O21 | 2.429 (9) | Si7—O12 | 1.594 (9) |
Ca1—O13iv | 2.533 (8) | Si7—O27ii | 1.635 (9) |
Ca1—O6 | 2.535 (11) | Si7—O28ii | 1.635 (8) |
Ca1—O16 | 2.536 (9) | Si7—O4ii | 1.680 (8) |
Ca1—O2 | 2.758 (8) | Si8—O13 | 1.591 (10) |
Ca1—O9 | 2.842 (9) | Si8—O29ii | 1.609 (8) |
Ca2—O17 | 2.387 (8) | Si8—O30ii | 1.637 (9) |
Ca2—O23 | 2.426 (8) | Si8—O2x | 1.675 (9) |
Ca2—O18 | 2.481 (9) | Si9—O14ii | 1.578 (11) |
Ca2—O7 | 2.512 (8) | Si9—O32 | 1.603 (8) |
Ca2—O10 | 2.524 (9) | Si9—O31 | 1.650 (9) |
Ca2—O20 | 2.539 (8) | Si9—O1ix | 1.668 (9) |
Ca2—O3 | 2.682 (8) | O1—Si1viii | 1.659 (8) |
Ca2—O8 | 2.902 (10) | O1—Si9iii | 1.668 (9) |
Ca3—O19 | 2.400 (9) | O1—Ca8iii | 2.438 (10) |
Ca3—O31iii | 2.452 (8) | O2—Si8vi | 1.675 (9) |
Ca3—O8 | 2.458 (10) | O2—Ca5iv | 2.347 (8) |
Ca3—O20 | 2.498 (8) | O4—Si6viii | 1.658 (8) |
Ca3—O14iii | 2.529 (9) | O4—Si7viii | 1.680 (8) |
Ca3—O16 | 2.607 (9) | O5—Si2vi | 1.661 (5) |
Ca3—O1 | 2.612 (9) | O5—Si2xi | 1.661 (5) |
Ca3—O6 | 2.825 (10) | O5—Ca7xii | 2.458 (8) |
Ca4—O22 | 2.389 (8) | O6—Ca8iii | 2.531 (11) |
Ca4—O26 | 2.409 (8) | O7—Ca7vii | 2.553 (9) |
Ca4—O9 | 2.446 (9) | O7—Ca7iii | 2.847 (9) |
Ca4—O11 | 2.479 (8) | O8—Si3viii | 1.585 (11) |
Ca4—O27 | 2.579 (9) | O9—Si4viii | 1.621 (10) |
Ca4—O21 | 2.610 (9) | O9—Ca5iv | 2.480 (8) |
Ca4—O4 | 2.675 (10) | O10—Si5viii | 1.617 (10) |
Ca4—O12 | 2.884 (9) | O13—Ca1vii | 2.533 (8) |
Ca5—O24 | 2.306 (8) | O14—Si9viii | 1.578 (11) |
Ca5—O2vii | 2.347 (8) | O14—Ca3ix | 2.529 (9) |
Ca5—O23 | 2.404 (8) | O15—Si1viii | 1.632 (9) |
Ca5—O10 | 2.452 (9) | O15—Zn1viii | 1.944 (9) |
Ca5—O9vii | 2.480 (8) | O15—Co1viii | 1.944 (9) |
Ca5—O22vii | 2.554 (8) | O15—Ca8iii | 2.438 (9) |
Ca5—O13 | 2.973 (8) | O16—Si1viii | 1.612 (9) |
Ca5—Si5 | 2.985 (5) | O16—Zn3viii | 1.959 (9) |
Ca6—O25 | 2.298 (7) | O16—Co3viii | 1.959 (9) |
Ca6—O11 | 2.412 (8) | O17—Si2viii | 1.624 (8) |
Ca6—O3 | 2.431 (7) | O17—Zn2viii | 1.954 (8) |
Ca6—O26 | 2.476 (9) | O17—Co2viii | 1.954 (8) |
Ca6—O8 | 2.492 (11) | O17—Ca7iii | 2.876 (8) |
Ca6—O19 | 2.529 (9) | O18—Si2viii | 1.615 (9) |
Ca6—O10 | 2.962 (9) | O18—Zn4vii | 1.921 (8) |
Ca6—Si6viii | 3.015 (4) | O18—Co4vii | 1.921 (8) |
Ca7—O28 | 2.391 (8) | O18—Ca7vii | 2.502 (9) |
Ca7—O27 | 2.457 (8) | O22—Ca5iv | 2.554 (8) |
Ca7—O5 | 2.458 (8) | O23—Zn4x | 1.954 (8) |
Ca7—O12 | 2.471 (8) | O23—Co4x | 1.954 (8) |
Ca7—O18iv | 2.502 (9) | O25—Si6viii | 1.611 (7) |
Ca7—O7iv | 2.553 (9) | O25—Zn5viii | 1.971 (7) |
Ca7—O7ix | 2.847 (9) | O25—Co5viii | 1.971 (7) |
Ca7—O17ix | 2.876 (9) | O26—Si6viii | 1.619 (8) |
Ca8—O29 | 2.286 (8) | O26—Zn3viii | 1.966 (8) |
Ca8—O13 | 2.430 (8) | O26—Co3viii | 1.966 (8) |
Ca8—O30 | 2.433 (9) | O27—Si7viii | 1.635 (9) |
Ca8—O15ix | 2.438 (9) | O27—Zn4viii | 1.955 (8) |
Ca8—O1ix | 2.438 (10) | O27—Co4viii | 1.955 (8) |
Ca8—O6ix | 2.531 (11) | O28—Si7viii | 1.635 (8) |
Ca8—Si8viii | 2.991 (5) | O28—Zn2ix | 1.966 (8) |
Ca8—O14 | 3.106 (9) | O28—Co2ix | 1.966 (8) |
Ca9—O32 | 2.345 (8) | O29—Si8viii | 1.609 (8) |
Ca9—O31 | 2.388 (8) | O29—Zn5viii | 1.955 (7) |
Ca9—O14 | 2.401 (9) | O29—Co5viii | 1.955 (7) |
Ca9—O4 | 2.418 (9) | O30—Si8viii | 1.637 (9) |
Ca9—O12 | 2.452 (9) | O30—Zn1ix | 1.952 (9) |
Ca9—O28 | 2.493 (8) | O30—Co1ix | 1.952 (9) |
Ca9—Si9 | 2.992 (5) | O30—Ca1vii | 2.428 (9) |
Ca9—O11 | 3.123 (8) | O31—Zn2xi | 1.961 (8) |
Si1—O6 | 1.578 (12) | O31—Co2xi | 1.961 (8) |
Si1—O16ii | 1.612 (9) | O31—Ca3ix | 2.452 (8) |
O15i—Co1—O15ii | 109.1 (6) | Si9—Ca9—O11 | 99.89 (17) |
O15i—Co1—O30iii | 105.3 (4) | O6—Si1—O16ii | 117.5 (5) |
O15ii—Co1—O30iii | 113.6 (4) | O6—Si1—O15ii | 117.9 (5) |
O15i—Co1—O30iv | 113.6 (4) | O16ii—Si1—O15ii | 104.9 (5) |
O15ii—Co1—O30iv | 105.3 (4) | O6—Si1—O1ii | 110.1 (5) |
O30iii—Co1—O30iv | 110.1 (5) | O16ii—Si1—O1ii | 103.4 (5) |
O20—Co2—O17ii | 107.3 (3) | O15ii—Si1—O1ii | 100.8 (5) |
O20—Co2—O31v | 108.7 (3) | O7—Si2—O18ii | 116.9 (5) |
O17ii—Co2—O31v | 105.9 (4) | O7—Si2—O17ii | 118.8 (5) |
O20—Co2—O28iii | 115.0 (4) | O18ii—Si2—O17ii | 104.7 (4) |
O17ii—Co2—O28iii | 109.8 (3) | O7—Si2—O5v | 111.0 (5) |
O31v—Co2—O28iii | 109.7 (3) | O18ii—Si2—O5v | 100.4 (4) |
O19—Co3—O16ii | 105.4 (4) | O17ii—Si2—O5v | 102.6 (4) |
O19—Co3—O26ii | 111.5 (3) | O8ii—Si3—O20 | 117.6 (5) |
O16ii—Co3—O26ii | 110.9 (4) | O8ii—Si3—O19 | 116.3 (5) |
O19—Co3—O21 | 112.1 (4) | O20—Si3—O19 | 104.3 (5) |
O16ii—Co3—O21 | 110.0 (4) | O8ii—Si3—O3 | 111.0 (5) |
O26ii—Co3—O21 | 106.9 (4) | O20—Si3—O3 | 103.5 (4) |
O18iv—Co4—O22 | 108.7 (4) | O19—Si3—O3 | 102.4 (4) |
O18iv—Co4—O23vi | 106.4 (3) | O9ii—Si4—O22 | 116.3 (5) |
O22—Co4—O23vi | 113.9 (3) | O9ii—Si4—O21 | 119.2 (5) |
O18iv—Co4—O27ii | 110.5 (4) | O22—Si4—O21 | 105.3 (5) |
O22—Co4—O27ii | 105.2 (3) | O9ii—Si4—O2 | 110.5 (4) |
O23vi—Co4—O27ii | 112.2 (4) | O22—Si4—O2 | 99.9 (4) |
O24—Co5—O32 | 127.8 (4) | O21—Si4—O2 | 103.3 (4) |
O24—Co5—O29ii | 100.0 (4) | O10ii—Si5—O24 | 117.7 (5) |
O32—Co5—O29ii | 102.3 (4) | O10ii—Si5—O23 | 115.7 (5) |
O24—Co5—O25ii | 101.8 (3) | O24—Si5—O23 | 103.5 (4) |
O32—Co5—O25ii | 102.2 (4) | O10ii—Si5—O3 | 110.5 (4) |
O29ii—Co5—O25ii | 125.6 (3) | O24—Si5—O3 | 105.9 (4) |
O15—Ca1—O30iv | 93.1 (3) | O23—Si5—O3 | 102.0 (4) |
O15—Ca1—O21 | 150.9 (3) | O11—Si6—O25ii | 119.1 (4) |
O30iv—Ca1—O21 | 104.7 (3) | O11—Si6—O26ii | 112.9 (5) |
O15—Ca1—O13iv | 81.4 (3) | O25ii—Si6—O26ii | 103.9 (4) |
O30iv—Ca1—O13iv | 71.5 (3) | O11—Si6—O4ii | 112.9 (4) |
O21—Ca1—O13iv | 125.8 (3) | O25ii—Si6—O4ii | 104.5 (5) |
O15—Ca1—O6 | 74.9 (3) | O26ii—Si6—O4ii | 101.8 (5) |
O30iv—Ca1—O6 | 82.6 (3) | O12—Si7—O27ii | 119.1 (5) |
O21—Ca1—O6 | 84.7 (3) | O12—Si7—O28ii | 115.7 (5) |
O13iv—Ca1—O6 | 143.7 (3) | O27ii—Si7—O28ii | 104.0 (4) |
O15—Ca1—O16 | 62.8 (3) | O12—Si7—O4ii | 112.3 (4) |
O30iv—Ca1—O16 | 149.9 (3) | O27ii—Si7—O4ii | 102.2 (5) |
O21—Ca1—O16 | 92.0 (2) | O28ii—Si7—O4ii | 101.4 (5) |
O13iv—Ca1—O16 | 118.3 (3) | O13—Si8—O29ii | 118.9 (4) |
O6—Ca1—O16 | 74.2 (3) | O13—Si8—O30ii | 114.2 (5) |
O15—Ca1—O2 | 147.7 (3) | O29ii—Si8—O30ii | 103.4 (4) |
O30iv—Ca1—O2 | 58.8 (3) | O13—Si8—O2x | 111.8 (4) |
O21—Ca1—O2 | 60.0 (3) | O29ii—Si8—O2x | 105.4 (4) |
O13iv—Ca1—O2 | 74.9 (3) | O30ii—Si8—O2x | 101.2 (5) |
O6—Ca1—O2 | 112.9 (3) | O14ii—Si9—O32 | 116.6 (5) |
O16—Ca1—O2 | 148.9 (3) | O14ii—Si9—O31 | 114.9 (5) |
O15—Ca1—O9 | 119.3 (3) | O32—Si9—O31 | 103.8 (4) |
O30iv—Ca1—O9 | 124.7 (3) | O14ii—Si9—O1ix | 111.7 (5) |
O21—Ca1—O9 | 68.6 (3) | O32—Si9—O1ix | 107.2 (5) |
O13iv—Ca1—O9 | 70.9 (3) | O31—Si9—O1ix | 101.2 (4) |
O6—Ca1—O9 | 145.2 (3) | Si1viii—O1—Si9iii | 137.5 (7) |
O16—Ca1—O9 | 84.5 (3) | Si1viii—O1—Ca8iii | 97.5 (4) |
O2—Ca1—O9 | 73.2 (2) | Si9iii—O1—Ca8iii | 120.4 (4) |
O17—Ca2—O23 | 152.0 (3) | Si1viii—O1—Ca3 | 98.1 (4) |
O17—Ca2—O18 | 63.5 (2) | Si9iii—O1—Ca3 | 95.7 (4) |
O23—Ca2—O18 | 92.4 (3) | Ca8iii—O1—Ca3 | 97.3 (3) |
O17—Ca2—O7 | 77.7 (3) | Si8vi—O2—Si4 | 133.3 (5) |
O23—Ca2—O7 | 81.8 (3) | Si8vi—O2—Ca5iv | 124.4 (4) |
O18—Ca2—O7 | 73.5 (3) | Si4—O2—Ca5iv | 101.4 (4) |
O17—Ca2—O10 | 115.5 (3) | Si8vi—O2—Ca1 | 93.0 (4) |
O23—Ca2—O10 | 72.7 (3) | Si4—O2—Ca1 | 91.6 (3) |
O18—Ca2—O10 | 83.5 (3) | Ca5iv—O2—Ca1 | 94.8 (3) |
O7—Ca2—O10 | 144.7 (3) | Si3—O3—Si5 | 136.1 (5) |
O17—Ca2—O20 | 91.1 (3) | Si3—O3—Ca6 | 98.6 (3) |
O23—Ca2—O20 | 106.6 (2) | Si5—O3—Ca6 | 123.1 (4) |
O18—Ca2—O20 | 150.2 (3) | Si3—O3—Ca2 | 95.5 (4) |
O7—Ca2—O20 | 86.6 (3) | Si5—O3—Ca2 | 93.5 (3) |
O10—Ca2—O20 | 123.6 (3) | Ca6—O3—Ca2 | 95.7 (2) |
O17—Ca2—O3 | 146.1 (3) | Si6viii—O4—Si7viii | 134.5 (6) |
O23—Ca2—O3 | 60.5 (2) | Si6viii—O4—Ca9 | 124.3 (5) |
O18—Ca2—O3 | 149.4 (3) | Si7viii—O4—Ca9 | 98.2 (4) |
O7—Ca2—O3 | 112.8 (2) | Si6viii—O4—Ca4 | 93.5 (4) |
O10—Ca2—O3 | 75.3 (3) | Si7viii—O4—Ca4 | 97.0 (4) |
O20—Ca2—O3 | 59.0 (2) | Ca9—O4—Ca4 | 96.6 (3) |
O17—Ca2—O8 | 79.8 (3) | Si2vi—O5—Si2xi | 137.9 (8) |
O23—Ca2—O8 | 126.8 (3) | Si2vi—O5—Ca7 | 99.4 (2) |
O18—Ca2—O8 | 118.9 (3) | Si2xi—O5—Ca7 | 108.0 (2) |
O7—Ca2—O8 | 144.9 (3) | Si2vi—O5—Ca7xii | 108.0 (2) |
O10—Ca2—O8 | 70.0 (3) | Si2xi—O5—Ca7xii | 99.4 (2) |
O20—Ca2—O8 | 67.3 (3) | Ca7—O5—Ca7xii | 97.9 (4) |
O3—Ca2—O8 | 74.2 (3) | Si1—O6—Ca8iii | 118.8 (5) |
O19—Ca3—O31iii | 151.8 (3) | Si1—O6—Ca1 | 122.3 (6) |
O19—Ca3—O8 | 76.2 (3) | Ca8iii—O6—Ca1 | 100.2 (4) |
O31iii—Ca3—O8 | 84.3 (3) | Si1—O6—Ca3 | 115.9 (5) |
O19—Ca3—O20 | 63.2 (3) | Ca8iii—O6—Ca3 | 90.0 (3) |
O31iii—Ca3—O20 | 92.4 (3) | Ca1—O6—Ca3 | 104.0 (4) |
O8—Ca3—O20 | 75.4 (3) | Si2—O7—Ca2 | 120.2 (4) |
O19—Ca3—O14iii | 115.7 (3) | Si2—O7—Ca7vii | 120.0 (5) |
O31iii—Ca3—O14iii | 71.4 (3) | Ca2—O7—Ca7vii | 104.7 (3) |
O8—Ca3—O14iii | 146.0 (3) | Si2—O7—Ca7iii | 113.9 (5) |
O20—Ca3—O14iii | 82.2 (3) | Ca2—O7—Ca7iii | 105.9 (3) |
O19—Ca3—O16 | 89.8 (2) | Ca7vii—O7—Ca7iii | 86.5 (2) |
O31iii—Ca3—O16 | 107.8 (3) | Si3viii—O8—Ca3 | 124.6 (6) |
O8—Ca3—O16 | 82.3 (3) | Si3viii—O8—Ca6 | 116.6 (5) |
O20—Ca3—O16 | 148.2 (2) | Ca3—O8—Ca6 | 103.8 (4) |
O14iii—Ca3—O16 | 127.1 (3) | Si3viii—O8—Ca2 | 114.7 (5) |
O19—Ca3—O1 | 145.6 (3) | Ca3—O8—Ca2 | 101.7 (3) |
O31iii—Ca3—O1 | 60.7 (3) | Ca6—O8—Ca2 | 89.1 (3) |
O8—Ca3—O1 | 110.1 (3) | Si4viii—O9—Ca4 | 122.4 (5) |
O20—Ca3—O1 | 150.9 (3) | Si4viii—O9—Ca5iv | 116.7 (4) |
O14iii—Ca3—O1 | 78.7 (3) | Ca4—O9—Ca5iv | 105.4 (3) |
O16—Ca3—O1 | 58.9 (3) | Si4viii—O9—Ca1 | 113.6 (4) |
O19—Ca3—O6 | 80.0 (3) | Ca4—O9—Ca1 | 103.4 (3) |
O31iii—Ca3—O6 | 126.6 (3) | Ca5iv—O9—Ca1 | 89.9 (3) |
O8—Ca3—O6 | 142.0 (3) | Si5viii—O10—Ca5 | 118.7 (5) |
O20—Ca3—O6 | 118.7 (3) | Si5viii—O10—Ca2 | 122.8 (5) |
O14iii—Ca3—O6 | 71.5 (3) | Ca5—O10—Ca2 | 102.5 (3) |
O16—Ca3—O6 | 68.4 (3) | Si5viii—O10—Ca6 | 108.5 (4) |
O1—Ca3—O6 | 75.4 (3) | Ca5—O10—Ca6 | 113.3 (3) |
O22—Ca4—O26 | 152.0 (3) | Ca2—O10—Ca6 | 87.2 (3) |
O22—Ca4—O9 | 75.1 (3) | Si6—O11—Ca6 | 120.3 (4) |
O26—Ca4—O9 | 84.2 (3) | Si6—O11—Ca4 | 124.1 (4) |
O22—Ca4—O11 | 115.1 (3) | Ca6—O11—Ca4 | 105.8 (3) |
O26—Ca4—O11 | 73.0 (3) | Si6—O11—Ca9 | 105.7 (4) |
O9—Ca4—O11 | 145.6 (3) | Ca6—O11—Ca9 | 109.7 (3) |
O22—Ca4—O27 | 91.4 (3) | Ca4—O11—Ca9 | 84.7 (2) |
O26—Ca4—O27 | 104.9 (3) | Si7—O12—Ca9 | 118.3 (5) |
O9—Ca4—O27 | 83.4 (3) | Si7—O12—Ca7 | 124.4 (4) |
O11—Ca4—O27 | 126.8 (3) | Ca9—O12—Ca7 | 104.0 (3) |
O22—Ca4—O21 | 62.7 (3) | Si7—O12—Ca4 | 112.1 (4) |
O26—Ca4—O21 | 93.4 (2) | Ca9—O12—Ca4 | 90.6 (3) |
O9—Ca4—O21 | 72.5 (3) | Ca7—O12—Ca4 | 101.1 (3) |
O11—Ca4—O21 | 83.3 (3) | Si8—O13—Ca8 | 119.4 (4) |
O27—Ca4—O21 | 148.0 (2) | Si8—O13—Ca1vii | 124.3 (4) |
O22—Ca4—O4 | 146.3 (3) | Ca8—O13—Ca1vii | 104.5 (3) |
O26—Ca4—O4 | 59.8 (2) | Si8—O13—Ca5 | 107.1 (4) |
O9—Ca4—O4 | 112.8 (3) | Ca8—O13—Ca5 | 110.4 (3) |
O11—Ca4—O4 | 77.7 (3) | Ca1vii—O13—Ca5 | 86.0 (2) |
O27—Ca4—O4 | 58.8 (2) | Si9viii—O14—Ca9 | 121.0 (5) |
O21—Ca4—O4 | 150.6 (3) | Si9viii—O14—Ca3ix | 123.9 (5) |
O22—Ca4—O12 | 81.3 (3) | Ca9—O14—Ca3ix | 104.6 (3) |
O26—Ca4—O12 | 125.8 (3) | Si9viii—O14—Ca8 | 107.8 (4) |
O9—Ca4—O12 | 141.7 (3) | Ca9—O14—Ca8 | 108.8 (3) |
O11—Ca4—O12 | 72.2 (2) | Ca3ix—O14—Ca8 | 83.9 (3) |
O27—Ca4—O12 | 67.4 (2) | Si1viii—O15—Zn1viii | 115.3 (5) |
O21—Ca4—O12 | 121.7 (3) | Si1viii—O15—Co1viii | 115.3 (5) |
O4—Ca4—O12 | 73.2 (2) | Zn1viii—O15—Co1viii | 0.0 |
O24—Ca5—O2vii | 134.4 (3) | Si1viii—O15—Ca1 | 98.0 (4) |
O24—Ca5—O23 | 66.1 (3) | Zn1viii—O15—Ca1 | 120.3 (4) |
O2vii—Ca5—O23 | 158.9 (3) | Co1viii—O15—Ca1 | 120.3 (4) |
O24—Ca5—O10 | 85.2 (3) | Si1viii—O15—Ca8iii | 98.3 (4) |
O2vii—Ca5—O10 | 99.8 (3) | Zn1viii—O15—Ca8iii | 114.7 (4) |
O23—Ca5—O10 | 74.3 (3) | Co1viii—O15—Ca8iii | 114.7 (4) |
O24—Ca5—O9vii | 109.4 (3) | Ca1—O15—Ca8iii | 107.0 (4) |
O2vii—Ca5—O9vii | 87.5 (3) | Si1viii—O16—Zn3viii | 116.0 (5) |
O23—Ca5—O9vii | 88.9 (3) | Si1viii—O16—Co3viii | 116.0 (5) |
O10—Ca5—O9vii | 151.3 (3) | Zn3viii—O16—Co3viii | 0.00 (16) |
O24—Ca5—O22vii | 162.8 (3) | Si1viii—O16—Ca1 | 93.3 (4) |
O2vii—Ca5—O22vii | 62.2 (3) | Zn3viii—O16—Ca1 | 116.4 (4) |
O23—Ca5—O22vii | 97.0 (3) | Co3viii—O16—Ca1 | 116.4 (4) |
O10—Ca5—O22vii | 87.2 (3) | Si1viii—O16—Ca3 | 99.6 (4) |
O9vii—Ca5—O22vii | 71.7 (3) | Zn3viii—O16—Ca3 | 117.4 (4) |
O24—Ca5—O13 | 73.8 (3) | Co3viii—O16—Ca3 | 117.4 (4) |
O2vii—Ca5—O13 | 73.5 (3) | Ca1—O16—Ca3 | 110.5 (3) |
O23—Ca5—O13 | 124.2 (3) | Si2viii—O17—Zn2viii | 114.9 (5) |
O10—Ca5—O13 | 139.3 (2) | Si2viii—O17—Co2viii | 114.9 (5) |
O9vii—Ca5—O13 | 69.3 (2) | Zn2viii—O17—Co2viii | 0.00 (13) |
O22vii—Ca5—O13 | 121.0 (3) | Si2viii—O17—Ca2 | 97.3 (4) |
O24—Ca5—Si5 | 32.6 (2) | Zn2viii—O17—Ca2 | 126.1 (4) |
O2vii—Ca5—Si5 | 166.3 (2) | Co2viii—O17—Ca2 | 126.1 (4) |
O23—Ca5—Si5 | 33.48 (19) | Si2viii—O17—Ca7iii | 92.5 (3) |
O10—Ca5—Si5 | 77.2 (2) | Zn2viii—O17—Ca7iii | 111.6 (3) |
O9vii—Ca5—Si5 | 101.5 (2) | Co2viii—O17—Ca7iii | 111.6 (3) |
O22vii—Ca5—Si5 | 130.3 (2) | Ca2—O17—Ca7iii | 108.6 (3) |
O13—Ca5—Si5 | 99.81 (19) | Si2viii—O18—Zn4vii | 115.2 (5) |
O25—Ca6—O11 | 86.8 (3) | Si2viii—O18—Co4vii | 115.2 (5) |
O25—Ca6—O3 | 135.4 (3) | Zn4vii—O18—Co4vii | 0.00 (15) |
O11—Ca6—O3 | 101.4 (3) | Si2viii—O18—Ca2 | 94.0 (4) |
O25—Ca6—O26 | 64.3 (3) | Zn4vii—O18—Ca2 | 119.2 (4) |
O11—Ca6—O26 | 73.0 (3) | Co4vii—O18—Ca2 | 119.2 (4) |
O3—Ca6—O26 | 160.0 (3) | Si2viii—O18—Ca7vii | 99.0 (4) |
O25—Ca6—O8 | 108.2 (3) | Zn4vii—O18—Ca7vii | 118.1 (4) |
O11—Ca6—O8 | 149.6 (3) | Co4vii—O18—Ca7vii | 118.1 (4) |
O3—Ca6—O8 | 86.5 (3) | Ca2—O18—Ca7vii | 107.1 (3) |
O26—Ca6—O8 | 89.5 (3) | Si3—O19—Co3 | 117.6 (5) |
O25—Ca6—O19 | 162.0 (3) | Si3—O19—Ca3 | 97.7 (4) |
O11—Ca6—O19 | 84.5 (3) | Co3—O19—Ca3 | 123.7 (4) |
O3—Ca6—O19 | 62.1 (3) | Si3—O19—Ca6 | 95.6 (4) |
O26—Ca6—O19 | 98.0 (2) | Co3—O19—Ca6 | 113.4 (4) |
O8—Ca6—O19 | 73.3 (3) | Ca3—O19—Ca6 | 104.4 (3) |
O25—Ca6—O10 | 74.9 (2) | Si3—O20—Co2 | 118.1 (5) |
O11—Ca6—O10 | 141.0 (2) | Si3—O20—Ca3 | 94.1 (4) |
O3—Ca6—O10 | 71.6 (2) | Co2—O20—Ca3 | 115.7 (3) |
O26—Ca6—O10 | 125.0 (3) | Si3—O20—Ca2 | 102.0 (4) |
O8—Ca6—O10 | 69.4 (3) | Co2—O20—Ca2 | 113.3 (3) |
O19—Ca6—O10 | 121.1 (3) | Ca3—O20—Ca2 | 111.6 (3) |
O25—Ca6—Si6viii | 31.82 (18) | Si4—O21—Co3 | 115.7 (5) |
O11—Ca6—Si6viii | 77.88 (19) | Si4—O21—Ca1 | 105.2 (4) |
O3—Ca6—Si6viii | 166.9 (2) | Co3—O21—Ca1 | 117.6 (4) |
O26—Ca6—Si6viii | 32.46 (19) | Si4—O21—Ca4 | 91.2 (4) |
O8—Ca6—Si6viii | 100.7 (2) | Co3—O21—Ca4 | 112.8 (4) |
O19—Ca6—Si6viii | 130.3 (2) | Ca1—O21—Ca4 | 111.1 (3) |
O10—Ca6—Si6viii | 100.54 (19) | Si4—O22—Co4 | 115.1 (5) |
O28—Ca7—O27 | 64.2 (2) | Si4—O22—Ca4 | 99.7 (4) |
O28—Ca7—O5 | 142.4 (2) | Co4—O22—Ca4 | 125.5 (4) |
O27—Ca7—O5 | 153.4 (2) | Si4—O22—Ca5iv | 94.8 (4) |
O28—Ca7—O12 | 75.1 (3) | Co4—O22—Ca5iv | 112.1 (3) |
O27—Ca7—O12 | 76.2 (3) | Ca4—O22—Ca5iv | 104.9 (3) |
O5—Ca7—O12 | 106.7 (3) | Si5—O23—Zn4x | 116.0 (5) |
O28—Ca7—O18iv | 153.1 (3) | Si5—O23—Co4x | 116.0 (5) |
O27—Ca7—O18iv | 93.4 (3) | Zn4x—O23—Co4x | 0.00 (11) |
O5—Ca7—O18iv | 61.0 (2) | Si5—O23—Ca5 | 93.0 (4) |
O12—Ca7—O18iv | 85.7 (3) | Zn4x—O23—Ca5 | 113.1 (3) |
O28—Ca7—O7iv | 117.3 (3) | Co4x—O23—Ca5 | 113.1 (3) |
O27—Ca7—O7iv | 85.4 (3) | Si5—O23—Ca2 | 104.1 (4) |
O5—Ca7—O7iv | 80.1 (2) | Zn4x—O23—Ca2 | 120.2 (4) |
O12—Ca7—O7iv | 150.5 (3) | Co4x—O23—Ca2 | 120.2 (4) |
O18iv—Ca7—O7iv | 72.4 (3) | Ca5—O23—Ca2 | 106.9 (3) |
O28—Ca7—O7ix | 80.9 (3) | Si5—O24—Co5 | 119.9 (5) |
O27—Ca7—O7ix | 120.9 (3) | Si5—O24—Ca5 | 97.4 (4) |
O5—Ca7—O7ix | 74.5 (2) | Co5—O24—Ca5 | 141.5 (4) |
O12—Ca7—O7ix | 139.7 (3) | Si6viii—O25—Zn5viii | 119.2 (4) |
O18iv—Ca7—O7ix | 125.2 (3) | Si6viii—O25—Co5viii | 119.2 (4) |
O7iv—Ca7—O7ix | 69.8 (3) | Zn5viii—O25—Co5viii | 0.00 (17) |
O28—Ca7—O17ix | 87.2 (3) | Si6viii—O25—Ca6 | 99.4 (4) |
O27—Ca7—O17ix | 147.4 (2) | Zn5viii—O25—Ca6 | 139.9 (4) |
O5—Ca7—O17ix | 56.83 (17) | Co5viii—O25—Ca6 | 139.9 (4) |
O12—Ca7—O17ix | 81.8 (3) | Si6viii—O26—Zn3viii | 116.2 (5) |
O18iv—Ca7—O17ix | 108.7 (2) | Si6viii—O26—Co3viii | 116.2 (5) |
O7iv—Ca7—O17ix | 123.5 (3) | Zn3viii—O26—Co3viii | 0.00 (10) |
O7ix—Ca7—O17ix | 65.0 (2) | Si6viii—O26—Ca4 | 105.0 (4) |
O29—Ca8—O13 | 87.9 (3) | Zn3viii—O26—Ca4 | 121.6 (4) |
O29—Ca8—O30 | 65.3 (3) | Co3viii—O26—Ca4 | 121.6 (4) |
O13—Ca8—O30 | 73.2 (3) | Si6viii—O26—Ca6 | 92.4 (4) |
O29—Ca8—O15ix | 162.1 (3) | Zn3viii—O26—Ca6 | 111.6 (4) |
O13—Ca8—O15ix | 84.8 (3) | Co3viii—O26—Ca6 | 111.6 (4) |
O30—Ca8—O15ix | 97.0 (3) | Ca4—O26—Ca6 | 105.9 (3) |
O29—Ca8—O1ix | 135.1 (3) | Si7viii—O27—Zn4viii | 117.6 (5) |
O13—Ca8—O1ix | 104.3 (3) | Si7viii—O27—Co4viii | 117.6 (5) |
O30—Ca8—O1ix | 159.6 (3) | Zn4viii—O27—Co4viii | 0.00 (11) |
O15ix—Ca8—O1ix | 62.7 (3) | Si7viii—O27—Ca7 | 94.2 (4) |
O29—Ca8—O6ix | 106.0 (3) | Zn4viii—O27—Ca7 | 114.8 (4) |
O13—Ca8—O6ix | 150.8 (3) | Co4viii—O27—Ca7 | 114.8 (4) |
O30—Ca8—O6ix | 89.2 (3) | Si7viii—O27—Ca4 | 102.0 (4) |
O15ix—Ca8—O6ix | 74.2 (3) | Zn4viii—O27—Ca4 | 115.2 (3) |
O1ix—Ca8—O6ix | 84.1 (3) | Co4viii—O27—Ca4 | 115.2 (3) |
O29—Ca8—Si8viii | 32.12 (19) | Ca7—O27—Ca4 | 110.7 (3) |
O13—Ca8—Si8viii | 78.4 (2) | Si7viii—O28—Zn2ix | 119.0 (5) |
O30—Ca8—Si8viii | 33.2 (2) | Si7viii—O28—Co2ix | 119.0 (5) |
O15ix—Ca8—Si8viii | 130.1 (2) | Zn2ix—O28—Co2ix | 0.00 (15) |
O1ix—Ca8—Si8viii | 167.2 (2) | Si7viii—O28—Ca7 | 96.7 (4) |
O6ix—Ca8—Si8viii | 99.6 (3) | Zn2ix—O28—Ca7 | 123.4 (4) |
O29—Ca8—O14 | 73.5 (3) | Co2ix—O28—Ca7 | 123.4 (4) |
O13—Ca8—O14 | 142.4 (2) | Si7viii—O28—Ca9 | 96.6 (4) |
O30—Ca8—O14 | 123.6 (3) | Zn2ix—O28—Ca9 | 111.7 (3) |
O15ix—Ca8—O14 | 121.2 (3) | Co2ix—O28—Ca9 | 111.7 (3) |
O1ix—Ca8—O14 | 70.9 (3) | Ca7—O28—Ca9 | 105.2 (3) |
O6ix—Ca8—O14 | 66.7 (3) | Si8viii—O29—Zn5viii | 118.9 (4) |
Si8viii—Ca8—O14 | 99.2 (2) | Si8viii—O29—Co5viii | 118.9 (4) |
O32—Ca9—O31 | 65.5 (3) | Zn5viii—O29—Co5viii | 0.00 (11) |
O32—Ca9—O14 | 88.2 (3) | Si8viii—O29—Ca8 | 98.8 (3) |
O31—Ca9—O14 | 74.7 (3) | Zn5viii—O29—Ca8 | 140.9 (4) |
O32—Ca9—O4 | 133.7 (3) | Co5viii—O29—Ca8 | 140.9 (4) |
O31—Ca9—O4 | 160.7 (3) | Si8viii—O30—Zn1ix | 113.2 (5) |
O14—Ca9—O4 | 102.0 (3) | Si8viii—O30—Co1ix | 113.2 (5) |
O32—Ca9—O12 | 106.7 (3) | Zn1ix—O30—Co1ix | 0.00 (16) |
O31—Ca9—O12 | 88.6 (3) | Si8viii—O30—Ca1vii | 107.0 (4) |
O14—Ca9—O12 | 150.8 (3) | Zn1ix—O30—Ca1vii | 120.7 (4) |
O4—Ca9—O12 | 85.9 (3) | Co1ix—O30—Ca1vii | 120.7 (4) |
O32—Ca9—O28 | 163.1 (3) | Si8viii—O30—Ca8 | 92.5 (4) |
O31—Ca9—O28 | 97.8 (3) | Zn1ix—O30—Ca8 | 112.2 (4) |
O14—Ca9—O28 | 84.9 (3) | Co1ix—O30—Ca8 | 112.2 (4) |
O4—Ca9—O28 | 63.0 (3) | Ca1vii—O30—Ca8 | 107.6 (4) |
O12—Ca9—O28 | 73.6 (3) | Si9—O31—Zn2xi | 112.4 (5) |
O32—Ca9—Si9 | 32.14 (19) | Si9—O31—Co2xi | 112.4 (5) |
O31—Ca9—Si9 | 33.4 (2) | Zn2xi—O31—Co2xi | 0.00 (16) |
O14—Ca9—Si9 | 79.0 (2) | Si9—O31—Ca9 | 93.8 (4) |
O4—Ca9—Si9 | 165.8 (2) | Zn2xi—O31—Ca9 | 117.1 (3) |
O12—Ca9—Si9 | 100.1 (2) | Co2xi—O31—Ca9 | 117.1 (3) |
O28—Ca9—Si9 | 131.1 (2) | Si9—O31—Ca3ix | 102.4 (4) |
O32—Ca9—O11 | 73.8 (2) | Zn2xi—O31—Ca3ix | 119.8 (3) |
O31—Ca9—O11 | 124.3 (3) | Co2xi—O31—Ca3ix | 119.8 (3) |
O14—Ca9—O11 | 141.0 (3) | Ca9—O31—Ca3ix | 107.4 (3) |
O4—Ca9—O11 | 70.2 (2) | Si9—O32—Co5 | 121.7 (5) |
O12—Ca9—O11 | 68.2 (2) | Si9—O32—Ca9 | 96.7 (4) |
O28—Ca9—O11 | 120.4 (2) | Co5—O32—Ca9 | 140.5 (4) |
Symmetry codes: (i) −x, −y, z−1; (ii) x, y, z−1; (iii) x−1/2, −y+1/2, −z+1; (iv) −x+1/2, y−1/2, −z+1; (v) x−1/2, −y+1/2, −z; (vi) −x+1/2, y−1/2, −z; (vii) −x+1/2, y+1/2, −z+1; (viii) x, y, z+1; (ix) x+1/2, −y+1/2, −z+1; (x) −x+1/2, y+1/2, −z; (xi) x+1/2, −y+1/2, −z; (xii) −x+1, −y, z. |
Experimental details
(FZ22_190_P-4) | (fz22_190) | |
Crystal data | ||
Chemical formula | Ca2·Co0.90O7Si2Zn0.10 | Ca2·Co0.90O7Si2Zn0.10 |
Mr | 307.91 | 307.91 |
Crystal system, space group | Tetragonal, P4 | Orthorhombic, P21212 |
Temperature (K) | 190 | 190 |
a, b, c (Å) | 23.518 (1), 23.518 (1), 5.0263 (3) | 23.518 (1), 23.518 (1), 5.0263 (3) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 2780.0 (2) | 2780.0 (2) |
Z | 18 | 18 |
Radiation type | Mo Kα | Mo Kα |
µ (mm−1) | 4.94 | 4.94 |
Crystal size (mm) | 0.15 × 0.12 × 0.02 | 0.15 × 0.12 × 0.02 |
Data collection | ||
Diffractometer | IPDS-II (Stoe) diffractometer | IPDS-II (Stoe) diffractometer |
Absorption correction | Numerical WinGX GAUSSIAN | Numerical WinGX GAUSSIAN |
Tmin, Tmax | 0.598, 0.907 | 0.598, 0.907 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 25012, 8488, 6594 | 22026, 7239, 5777 |
Rint | 0.078 | 0.080 |
(sin θ/λ)max (Å−1) | 0.729 | 0.682 |
Refinement | ||
R[F2 > 2σ(F2)], wR(F2), S | 0.076, 0.195, 1.11 | 0.053, 0.114, 1.10 |
No. of reflections | 8488 | 7239 |
No. of parameters | 331 | 332 |
(Δ/σ)max | 0.231 | < 0.001 |
Δρmax, Δρmin (e Å−3) | 1.50, −1.20 | 0.84, −0.85 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881, 3772 Friedel pairs | Flack H D (1983), Acta Cryst. A39, 876-881, 3076 Friedel pairs |
Absolute structure parameter | 0.00 (3) | −0.001 (18) |
Computer programs: X-AREA 1.2 (Stoe 2003), SHELXL97 (Sheldrick, 1997), DIAMOND 3d (Crystal Impact 2005).