The structure of M2(OH)2(bpdc) (bpdc = biphenyl dicarboxylate, C14H8O4) is distinct from that of the isoreticular compounds M2(OH)2(bdc) (bdc = benzene dicarboxylate, C8H4O4) (M = Mn, Fe), in the sense that no disorder of the bpdc molecules from one layer to the other needs to be considered. The global symmetry is lower in the bpdc compounds (P1) than in the bdc compounds (C2/m). Both Mn2(OH)2(bpdc) and Fe2(OH)2(bpdc) order magnetically at 36.8 and 46.5 K, respectively, and can be considered as uncompensated antiferromagnets, whereas Mn2(OH)2(bdc) (Néel temperature TN = 38.5 K) and Fe2(OH)2(bdc) (TN = 66 K) are compensated antiferromagnets.
Supporting information
CCDC reference: 2101204
Program(s) used to solve structure: FOX; program(s) used to refine structure: FULLPROF; molecular graphics: DIAMOND; software used to prepare material for publication: WORD.
Crystal data top
C14H10Mn2O6 | V = 315.35 (2) Å3 |
Mr = 384.10 | Z = 1 |
Triclinic, P1 | F(000) = 382 |
Hall symbol: -P 1 | Dx = 2.022 Mg m−3 |
a = 14.2037 (4) Å | Synchrotron radiation |
b = 6.47851 (8) Å | µ = 2.58 mm−1 |
c = 3.4532 (2) Å | T = 293 K |
α = 90.091 (9)° | light brown |
β = 96.839 (13)° | cylinder, × 0.5 mm |
γ = 91.7101 (16)° | |
Data collection top
CRISTAL Beamline, SOLEIL diffractometer | Data collection mode: transmission |
Radiation source: CRISTAL Beamline, SOLEIL | 2θmin = 2.511°, 2θmax = 44.003°, 2θstep = 0.004° |
Refinement top
Rp = 0.106 | Profile function: T-C-H Pseudo-Voigt function |
Rwp = 0.135 | 23 parameters |
Rexp = 0.189 | 0 restraints |
RBragg = 0.066 | H-atom parameters not refined |
10374 data points | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
M_1 | −0.37529 | 0.61064 | 0.95341 | 0.041 (2)* | |
M_2 | −0.39876 | 0.73540 | 0.93222 | 0.041 (2)* | |
M_3 | −0.28226 | 0.55603 | 0.94477 | 0.041 (2)* | |
M_4 | −0.22387 | 0.66881 | 0.90837 | 0.041 (2)* | |
M_5 | −0.25743 | 0.35254 | 0.98226 | 0.041 (2)* | |
M_6 | −0.32925 | 0.20550 | 1.02876 | 0.041 (2)* | |
M_7 | −0.31615 | 0.07181 | 1.05409 | 0.041 (2)* | |
M_8 | −0.42235 | 0.25958 | 1.03754 | 0.041 (2)* | |
M_9 | −0.47352 | 0.17741 | 1.06593 | 0.041 (2)* | |
M_10 | −0.44861 | 0.46419 | 1.00014 | 0.041 (2)* | |
M_24 | −0.15499 | 0.29272 | 0.97265 | 0.041 (2)* | |
M_25 | −0.14087 | 0.10376 | 1.00938 | 0.041 (2)* | |
M_26 | −0.09594 | 0.43893 | 0.92907 | 0.041 (2)* | |
AB | 0.00000 | 0.00000 | 0.00000 | 0.019 (2)* | |
CD | 0.00000 | 0.50000 | 0.50000 | 0.027 (3)* | |
GH | 0.0499 (6) | 0.1721 (14) | 0.551 (10) | 0.010 (4)* | |
Geometric parameters (Å, º) top
AB—GHi | 2.09 (3) | CD—CDi | 3.4532 (2) |
AB—GHii | 2.09 (3) | CD—CDvi | 3.4532 (2) |
AB—M_25i | 2.1336 (1) | M_1—M_2 | 0.8833 (1) |
AB—M_25ii | 2.1336 (1) | M_1—M_3 | 1.3818 (1) |
AB—GH | 2.23 (3) | M_1—M_10 | 1.4115 (1) |
AB—GHiii | 2.23 (3) | M_3—M_4 | 1.1074 (1) |
CD—M_26 | 2.1586 (2) | M_3—M_5 | 1.3771 (1) |
CD—M_26iv | 2.1586 (2) | M_5—M_6 | 1.3983 (1) |
CD—GH | 2.260 (9) | M_5—M_24 | 1.5210 (1) |
CD—GHiv | 2.260 (9) | M_24—M_25 | 1.2506 (1) |
CD—M_26i | 2.2860 (3) | M_24—M_26 | 1.2675 (1) |
CD—M_26v | 2.2860 (3) | M_6—M_7 | 0.8935 (1) |
AB—ABi | 3.4532 (2) | M_6—M_8 | 1.3818 (1) |
AB—ABvi | 3.4532 (2) | M_8—M_9 | 0.9029 (1) |
AB—CDvii | 3.6683 (2) | M_8—M_10 | 1.3898 (1) |
AB—CDviii | 3.6731 (2) | M_10—M_1 | 1.4115 (1) |
AB—CDi | 3.6731 (2) | M_10—M_10ix | 1.5449 (1) |
AB—CD | 3.6683 (2) | | |
| | | |
M_25—M_24—M_26 | 128.884 (5) | M_3—M_1—M_10 | 122.498 (6) |
M_5—M_24—M_25 | 114.749 (4) | M_1—M_3—M_5 | 120.478 (4) |
M_5—M_24—M_26 | 116.367 (6) | CD—M_26—CDvi | 101.925 (12) |
M_6—M_5—M_24 | 121.860 (6) | AB—GH—ABvi | 105.9 (11) |
M_5—M_6—M_8 | 121.934 (6) | AB—GH—CD | 109.4 (8) |
M_6—M_8—M_10 | 121.064 (4) | ABvi—GH—CD | 115.1 (8) |
M_1—M_10—M_8 | 116.289 (5) | | |
Symmetry codes: (i) x, y, z−1; (ii) −x, −y, −z+1; (iii) −x, −y, −z; (iv) −x, −y+1, −z+1; (v) −x, −y+1, −z+2; (vi) x, y, z+1; (vii) x, y−1, z−1; (viii) x, y−1, z; (ix) −x−1, −y+1, −z+2. |