Polar Nature of (CH3NH3)3Bi2I9 Perovskite-Like Hybrids.
Kamminga, Machteld E.; Stroppa, Alessandro; Picozzi, Silvia; Chislov, Mikhail; Zvereva, Irina A.; Baas, Jacob; Meetsma, Auke; Blake, Graeme R.; Palstra, Thomas T. M.; Inorganic chemistry 56 (2017) 33–41; doi:10.1021/acs.inorgchem.6b01699

data_4344961
_publ_section_title
;
 Polar Nature of (CH3NH3)3Bi2I9 Perovskite-Like Hybrids.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              33
_journal_page_last               41
_journal_paper_doi               10.1021/acs.inorgchem.6b01699
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C3 H18 Bi2 I9 N3'
_chemical_formula_weight         1656.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4729(17)
_cell_length_b                   14.663(3)
_cell_length_c                   21.347(4)
_cell_measurement_reflns_used    1509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.76
_cell_volume                     2652.1(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_device_type  'Bruker D8 Venture; Photon100 area detector'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.819
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9819
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.102
_diffrn_reflns_theta_min         0.954
_exptl_absorpt_coefficient_mu    23.721
_exptl_absorpt_correction_T_max  0.016703
_exptl_absorpt_correction_T_min  0.003712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs 2008/4'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.148
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         6.056
_refine_diff_density_min         -4.708
_refine_diff_density_rms         1.032
_refine_ls_abs_structure_details
;
 Flack x determined using 755 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+558.2489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.784
_reflns_number_gt                7280
_reflns_number_total             9819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01699_si_002.cif
_cod_data_source_block           C3N3H18Bi2I9_100K_P21
_cod_depositor_comments
'Adding full bibliography for 4344959--4344961.cif.'
_cod_original_cell_volume        2652.0(9)
_cod_database_code               4344961
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.253
_shelx_estimated_absorpt_t_max   0.330
_shelx_res_checksum              60402
_shelx_hkl_checksum              44347