A Lead-Free Hybrid Iodide with Quantitative Response to X-ray Radiation
Tao, Kewen; Li, Yaobin; Ji, Chengmin; Liu, Xitao; Wu, Zhenyue; Han, Shiguo; Sun, Zhihua; Luo, Junhua; Chemistry of Materials 31 (2019) 5927–; doi:10.1021/acs.chemmater.9b02263

data_4003049
_publ_section_title
;
 A Lead-Free Hybrid Iodide with Quantitative Response to X-ray Radiation
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5927
_journal_paper_doi               10.1021/acs.chemmater.9b02263
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Bi I5, C4 H14 N2'
_chemical_formula_sum            'C4 H14 Bi I5 N2'
_chemical_formula_weight         933.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3099(4)
_cell_length_b                   10.9142(3)
_cell_length_c                   8.4635(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.90
_cell_volume                     1691.33(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11493
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    19.522
_exptl_crystal_density_diffrn    3.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1600
_refine_diff_density_max         2.338
_refine_diff_density_min         -4.838
_refine_diff_density_rms         0.611
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.491(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0918P)^2^+62.7762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                3393
_reflns_number_total             3638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b02263_si_002.cif
_cod_data_source_block           c
_cod_database_code               4003049