Tunable Optical Absorption in Lead-Free Perovskite-Like Hybrids by Iodide Management
Kou, Bo; Zhang, WeiChuan; Ji, Chengmin; Wu, Zhenyue; Zhang, Shuhua; Liu, Xitao; Luo, Junhua; Chemical Communications  (2019) –; doi:10.1039/C9CC05365D

data_7124242
_publ_section_title
;
 Tunable Optical Absorption in Lead-Free Perovskite-Like Hybrids by Iodide
 Management
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05365D
_journal_year                    2019
_chemical_formula_moiety         'Bi2 I9, 2(C8 H22 N2 O), I'
_chemical_formula_sum            'C16 H44 Bi2 I10 N4 O2'
_chemical_formula_weight         2011.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-08 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7709(7)
_cell_length_b                   22.3276(12)
_cell_length_c                   24.5774(13)
_cell_measurement_reflns_used    5332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.27
_cell_volume                     8654.4(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69514
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.291
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.088
_exptl_crystal_description       block
_exptl_crystal_F_000             7040
_refine_diff_density_max         1.846
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         9885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+38.3674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8967
_reflns_number_total             9885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05365d2.cif
_cod_data_source_block           a_CCDC2
_cod_original_cell_volume        8654.3(8)
_cod_database_code               7124242
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4(H4), N3(H3), N2(H2), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C6(H6a,H6b), C4(H4a,H4b), C11(H11a,H11b), C12(H12a,H12b),
 C14(H14a,H14b), C3(H3a,H3b), C5(H5a,H5b)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C2(H2a,H2b,H2c), C10(H10a,H10b,H10c), C7(H7a,H7b,H7c),
 C8(H8a,H8b,H8c), C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C15(H15a,H15b,H15c)
;
_shelx_res_checksum              86977
_olex2_submission_special_instructions 'No special instructions were received'