Structure Tunable Organic‒Inorganic Bismuth Halides for an Enhanced Two-Dimensional Lead-Free Light-Harvesting Material
Li, Mu-Qing; Hu, Yue-Qiao; Bi, Le-Yu; Zhang, Hao-Lan; Wang, Yanyan; Zheng, Yan-Zhen; Chemistry of Materials 29 (2017) 5463–; doi:10.1021/acs.chemmater.7b01017

data_4002822
_publ_section_title
;
 Structure Tunable Organic--Inorganic Bismuth Halides for an Enhanced
 Two-Dimensional Lead-Free Light-Harvesting Material
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5463
_journal_paper_doi               10.1021/acs.chemmater.7b01017
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C8 H20 Bi Br5 N2 O0'
_chemical_formula_weight         752.79
_chemical_name_common            BiBr5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.465(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.724(14)
_cell_length_b                   11.129(8)
_cell_length_c                   16.620(12)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.31
_cell_volume                     3480(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9115
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    21.596
_exptl_absorpt_correction_T_max  0.202
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.074
_refine_diff_density_max         3.417
_refine_diff_density_min         -2.618
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0760P)^2^+134.1628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                2901
_reflns_number_total             3412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01017_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4002821--4002824.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4002822