Multiferroic Behavior Associated with an Order-Disorder Hydrogen Bonding Transition in Metal-Organic Frameworks (MOFs) with the Perovskite ABX3 Architecture
Prashant Jain; Vasanth Ramachandran; Ronald J. Clark; Hai Dong Zhou; Brian H. Toby; Naresh S. Dalal; Harold W. Kroto; Anthony K. Cheetham; Journal of the American Chemical Society 131 (2009) 13625–13627; doi:10.1021/ja904156s

data_4105063
_publ_section_title
;
 Multiferroic Behavior Associated with an Order-Disorder Hydrogen Bonding
 Transition in Metal-Organic Frameworks (MOFs) with the Perovskite ABX3
 Architecture
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13625
_journal_page_last               13627
_journal_paper_doi               10.1021/ja904156s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C9 H9 Fe3 O18, 3(C2 H6 N)'
_chemical_formula_sum            'C15 H27 Fe3 N2.97 O18'
_chemical_formula_weight         704.53
_chemical_name_common            Dimethylammoniumironformate
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_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            2
_cell_length_a                   8.241(2)
_cell_length_b                   8.241
_cell_length_c                   22.545(6)
_cell_measurement_temperature    273(2)
_cell_volume                     1326.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Omega scan'
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1107
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       Cube
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         301
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                228
_reflns_number_total             301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904156s_si_001.cif
_cod_data_source_block           Dimethylammoniumironformate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1326.2(5)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4105063