Influence of ligand field stabilization energy on the elastic properties of multiferroic MOFs with the perovskite architecture.
Tan, Jin-Chong; Jain, Prashant; Cheetham, Anthony K.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3949–3952; doi:10.1039/c2dt12300b

data_7018674
_publ_section_title
;
 Influence of ligand field stabilization energy on the elastic properties
 of multiferroic MOFs with the perovskite architecture.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3949
_journal_page_last               3952
_journal_paper_doi               10.1039/c2dt12300b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         Mn(CHOO)3-NH2(CH3)2
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.3340(12)
_cell_length_b                   8.3340(12)
_cell_length_c                   22.893(5)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      3.34
_cell_volume                     1377.0(4)
_computing_cell_refinement
;
Molecular Structure Corporation (1994) MSC/AFC Diffractometer
Control Software MSC, 3200 Research Forest Drive, The Woodlands,
TX 77381, USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994) MSC/AFC Diffractometer
Control Software MSC, 3200 Research Forest Drive, The Woodlands,
TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program for the Solution
of Crystal Structure,University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion 4.2 for MSDOS (1990),
Siemens AnalyticalX-ray Instruments Inc., Madison, Wisconsin,USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1997) SHELXL97, Program for the refinement
of Crystal Structure,University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997) SHELXL97, Program for the Refinement
of Crystal Structure,University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997) SHELXS97, Program for the Solution
of Crystal Structure,University of Gottingen, Germany.
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaka RAXIS RAPID IP'
_diffrn_measurement_method       OSCILLATIOn
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5103
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0122(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                383
_reflns_number_total             467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12300b.txt
_cod_data_source_block           Mn(CHOO)3-NH2(CH3)2
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7018674