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_4001050
_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_formula_sum            'C12 H14 Bi Br5 N2'
_chemical_formula_weight         794.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2009-05-18T16:26:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8511(12)
_cell_length_b                   16.252(3)
_cell_length_c                   10.372(2)
_cell_measurement_temperature    293(2)
_cell_volume                     968.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0518
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14818
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    19.4
_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    2.724
_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         1.565
_refine_diff_density_min         -1.64
_refine_ls_extinction_coef       0.0054(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   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+9.9088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                1913
_reflns_number_total             2391
_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/c'
_cod_database_code               4001050