Importing spontaneous polarization into a Heisenberg ferromagnet for a potential single-phase multiferroic
Bo Huang; Bao-Ying Wang; Zi-Yi Du; Wei Xue; Wei-Jian Xu; Yu-Jun Su; Wei-Xiong Zhang; Ming-Hua Zeng; Xiao-Ming Chen; Journal of Materials Chemistry C 4 (2016) 8704–8710; doi:10.1039/C6TC02715F

data_7235023
_publ_section_title
;
 Importing spontaneous polarization into a Heisenberg ferromagnet for a
 potential single-phase multiferroic
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8704
_journal_page_last               8710
_journal_paper_doi               10.1039/C6TC02715F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C20 H32 Cl4 Cu N2'
_chemical_formula_weight         505.82
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.819(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   27.6628(14)
_cell_length_b                   7.4916(5)
_cell_length_c                   29.4231(18)
_cell_measurement_reflns_used    27575
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.06
_cell_volume                     5968.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45808
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2630
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         25200
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                17949
_reflns_number_total             25200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-8704.cif
_cod_data_source_block           120K
_cod_original_sg_symbol_H-M      p2(1)
_cod_database_code               7235023