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_4002824
_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            'C12 H30 Bi2 Cl2 I7 N3 O0'
_chemical_formula_weight         1593.55
_chemical_name_common            Bi2I7Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.631(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.086(6)
_cell_length_b                   9.287(3)
_cell_length_c                   20.238(7)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.18
_cell_volume                     3137.5(18)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24661
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    18.267
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.846
_refine_diff_density_min         -6.719
_refine_diff_density_rms         0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+97.2663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                5682
_reflns_number_total             6131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01017_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4002821--4002824.cif.'
_cod_original_cell_volume        3137.4(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4002824