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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520621007988/ra5101sup1.cif
Contains datablocks global, I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621007988/ra5101Isup2.rtv
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520621007988/ra5101sup3.pdf
1) Figure S1: Raw synchrotron data for M2(OH)2bpdc, M = Fe (blue) 2) Table S1: Fractional atomic coordinates for Mn2(OH)2(bpdc) 3) Comparison of M-O distances in M(OH)2(bdc) Figure S1: Raw synchrotron data for M2(OH)2bpdc, M = Fe and Mn. Table S1: Fractional atomic coordinates for Mn2(OH)2(bpdc) Comparison M-O distances in M2(OH)2(bdc)

CCDC reference: 2101204

Computing details top

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.

(I) top
Crystal data top
C14H10Mn2O6V = 315.35 (2) Å3
Mr = 384.10Z = 1
Triclinic, P1F(000) = 382
Hall symbol: -P 1Dx = 2.022 Mg m3
a = 14.2037 (4) ÅSynchrotron radiation
b = 6.47851 (8) ŵ = 2.58 mm1
c = 3.4532 (2) ÅT = 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, SOLEIL2θmin = 2.511°, 2θmax = 44.003°, 2θstep = 0.004°
Refinement top
Rp = 0.106Profile function: T-C-H Pseudo-Voigt function
Rwp = 0.13523 parameters
Rexp = 0.1890 restraints
RBragg = 0.066H-atom parameters not refined
10374 data points
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
M_10.375290.610640.953410.041 (2)*
M_20.398760.735400.932220.041 (2)*
M_30.282260.556030.944770.041 (2)*
M_40.223870.668810.908370.041 (2)*
M_50.257430.352540.982260.041 (2)*
M_60.329250.205501.028760.041 (2)*
M_70.316150.071811.054090.041 (2)*
M_80.422350.259581.037540.041 (2)*
M_90.473520.177411.065930.041 (2)*
M_100.448610.464191.000140.041 (2)*
M_240.154990.292720.972650.041 (2)*
M_250.140870.103761.009380.041 (2)*
M_260.095940.438930.929070.041 (2)*
AB0.000000.000000.000000.019 (2)*
CD0.000000.500000.500000.027 (3)*
GH0.0499 (6)0.1721 (14)0.551 (10)0.010 (4)*
Geometric parameters (Å, º) top
AB—GHi2.09 (3)CD—CDi3.4532 (2)
AB—GHii2.09 (3)CD—CDvi3.4532 (2)
AB—M_25i2.1336 (1)M_1—M_20.8833 (1)
AB—M_25ii2.1336 (1)M_1—M_31.3818 (1)
AB—GH2.23 (3)M_1—M_101.4115 (1)
AB—GHiii2.23 (3)M_3—M_41.1074 (1)
CD—M_262.1586 (2)M_3—M_51.3771 (1)
CD—M_26iv2.1586 (2)M_5—M_61.3983 (1)
CD—GH2.260 (9)M_5—M_241.5210 (1)
CD—GHiv2.260 (9)M_24—M_251.2506 (1)
CD—M_26i2.2860 (3)M_24—M_261.2675 (1)
CD—M_26v2.2860 (3)M_6—M_70.8935 (1)
AB—ABi3.4532 (2)M_6—M_81.3818 (1)
AB—ABvi3.4532 (2)M_8—M_90.9029 (1)
AB—CDvii3.6683 (2)M_8—M_101.3898 (1)
AB—CDviii3.6731 (2)M_10—M_11.4115 (1)
AB—CDi3.6731 (2)M_10—M_10ix1.5449 (1)
AB—CD3.6683 (2)
M_25—M_24—M_26128.884 (5)M_3—M_1—M_10122.498 (6)
M_5—M_24—M_25114.749 (4)M_1—M_3—M_5120.478 (4)
M_5—M_24—M_26116.367 (6)CD—M_26—CDvi101.925 (12)
M_6—M_5—M_24121.860 (6)AB—GH—ABvi105.9 (11)
M_5—M_6—M_8121.934 (6)AB—GH—CD109.4 (8)
M_6—M_8—M_10121.064 (4)ABvi—GH—CD115.1 (8)
M_1—M_10—M_8116.289 (5)
Symmetry codes: (i) x, y, z1; (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, y1, z1; (viii) x, y1, z; (ix) x1, y+1, z+2.
 

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