Thermally Induced Bi(III) Lone Pair Stereoactivity: Ferroelectric Phase Transition and Semiconducting Properties of (MV)BiBr5(MV= methylviologen)
Bi, Wenhua; Leblanc, Nicolas; Mercier, Nicolas; Auban-Senzier, Pascale; Pasquier, Claude; Chemistry of Materials 21 (2009) 4099–; doi:10.1021/cm9016003

data_4001051
_publ_section_title
;
 Thermally Induced Bi(III) Lone Pair Stereoactivity: Ferroelectric Phase
 Transition and Semiconducting Properties of (MV)BiBr5(MV= methylviologen)
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4099
_journal_paper_doi               10.1021/cm9016003
_journal_volume                  21
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C12 H14 Bi Br5 N2'
_chemical_formula_weight         794.78
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2009-05-18T17:22:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8450(12)
_cell_length_b                   16.248(3)
_cell_length_c                   10.318(2)
_cell_measurement_temperature    293(2)
_cell_volume                     961.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12832
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    19.549
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.907
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.8391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                3890
_reflns_number_total             5089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9016003_si_002.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4001051