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_7235021
_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           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.999(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2620(5)
_cell_length_b                   7.4725(6)
_cell_length_c                   23.2818(16)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.50
_cell_volume                     1262.62(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8807
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0496
_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^)+(0.1019P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                2270
_reflns_number_total             2813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-8704.cif
_cod_data_source_block           293K
_cod_original_sg_symbol_H-M      p2(1)/a
_cod_database_code               7235021