Magnetic Ordering-Induced Multiferroic Behavior in [CH3NH3][Co(HCOO)3] Metal-Organic Framework.
Gómez-Aguirre, L Claudia; Pato-Doldán, Breogán; Mira, J.; Castro-García, Socorro; Señarís-Rodríguez, María Antonia; Sánchez-Andújar, Manuel; Singleton, John; Zapf, Vivien S.; Journal of the American Chemical Society 138 (2016) 1122–1125; doi:10.1021/jacs.5b11688

data_4129901
_publ_section_title
;
 Magnetic Ordering-Induced Multiferroic Behavior in [CH3NH3][Co(HCOO)3]
 Metal-Organic Framework.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1122
_journal_page_last               1125
_journal_paper_doi               10.1021/jacs.5b11688
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C3 H3 Co O6, C H6 N'
_chemical_formula_sum            'C4 H9 Co N O6'
_chemical_formula_weight         226.05
_chemical_name_systematic
'Poly[methylammonium tris(mu!2$-formato-k2O:O')cobalt(II)]'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2499(4)
_cell_length_b                   11.6336(6)
_cell_length_c                   8.1398(4)
_cell_measurement_reflns_used    1605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.400
_cell_measurement_theta_min      7.005
_cell_volume                     781.23(7)
_computing_cell_refinement
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_collection
'Apex2, Bruker Instrument Service v2010, 1-2'.'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEXII area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7244
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.7006
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.020(3)
_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   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                781
_reflns_number_total             979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b11688_si_001.cif
_cod_data_source_block           Methylammonium_Cobalt_Formate
_cod_database_code               4129901