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_7124240
_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         '2(Bi3 I14), 2(I3), 6(C8 H22 N2 O)'
_chemical_formula_sum            'C48 H130 Bi6 I34 N12 O6'
_chemical_formula_weight         6540.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-10
_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                 91.472(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.1467(13)
_cell_length_b                   22.7942(13)
_cell_length_c                   14.9932(9)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.24
_cell_volume                     6883.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0933
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            89520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.211
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.156
_exptl_crystal_description       block
_exptl_crystal_F_000             5700
_refine_diff_density_max         11.227
_refine_diff_density_min         -2.312
_refine_diff_density_rms         0.627
_refine_ls_extinction_coef       0.000068(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         12087
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0877
_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^)+(0.0594P)^2^+1878.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9825
_reflns_number_total             12087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05365d2.cif
_cod_data_source_block           a
_cod_database_code               7124240
_shelx_shelxl_version_number     2014/7
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C17 \\sim N5 \\sim C18: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C3 \\sim N1 \\sim C2 \\sim C4 \\sim C1: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4.a Ternary CH refined with riding coordinates:
 N1(H1), N6(H6), N2(H2), N3(H3), N4(H4), N5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C20(H20a,H20b), C13(H13a,H13b), C3(H3a,H3b), C14(H14a,H14b),
 C4(H4a,H4b), C5(H5a,H5b), C21(H21a,H21b), C19(H19a,H19b), C22(H22a,H22b),
 C11(H11a,H11b), C12(H12a,H12b)
4.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C1(H1a,H1b,H1c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c),
 C9(H9a,H9b,H9c), C2(H2a,H2b,H2c), C18(H18a,H18b,H18c), C24(H24a,H24b,H24c),
 C17(H17a,H17b,H17c), C10(H10a,H10b,H10c), C7(H7a,H7b,H7c), C23(H23a,H23b,H23c)
;
_olex2_submission_special_instructions 'No special instructions were received'