(C<sub>3</sub>H<sub>9</sub>NI)<sub>4</sub>AgBiI<sub>8</sub>: a direct-bandgap layered double perovskite based on a short-chain spacer cation for light absorption.
Yao, Yunpeng; Kou, Bo; Peng, Yu; Wu, Zhenyue; Li, Lina; Wang, Sasa; Zhang, Xinyuan; Liu, Xitao; Luo, Junhua; Chemical communications (Cambridge, England) 56 (2020) 3206–3209; doi:10.1039/c9cc07796k

data_7126035
_publ_section_title
;
 (C<sub>3</sub>H<sub>9</sub>NI)<sub>4</sub>AgBiI<sub>8</sub>: a
 direct-bandgap layered double perovskite based on a short-chain spacer
 cation for light absorption.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3206
_journal_page_last               3209
_journal_paper_doi               10.1039/c9cc07796k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Ag Bi I8, 4(C3 H9 I N)'
_chemical_formula_sum            'C12 H36 Ag Bi I12 N4'
_chemical_formula_weight         2076.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-01 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.286(3)
_cell_angle_beta                 95.226(2)
_cell_angle_gamma                90.478(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6582(5)
_cell_length_b                   9.3734(6)
_cell_length_c                   12.1489(8)
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.76
_cell_volume                     981.82(11)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.362
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.418
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.2646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1308 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.3562. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.829
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+24.1579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3573
_reflns_number_total             4318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07796k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7126035.cif.'
_cod_database_code               7126035
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C6 \\sim N2: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C1 \\sim C2 \\sim C3 \\sim N1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C1(H1D,H1E), C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E)
;
_olex2_submission_special_instructions 'No special instructions were received'