#------------------------------------------------------------------------------
#$Date: 2023-08-05 00:55:53 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131970.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131970
loop_
_publ_author_name
'Peng, Hang'
'Liu, Qin'
'Lu, Yan-Zi'
'Yang, Shu-Jing'
'Qi, Jun-Chao'
'Chen, Xiao-Gang'
'Liao, Wei-Qiang'
_publ_section_title
;
 A chiral two-dimensional perovskite-like lead-free bismuth(III) iodide
 hybrid with high phase transition temperature.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02798h
_journal_year                    2023
_chemical_formula_moiety         'Bi1.33 I4, 4(C3 N), 4(C N), 8(I)'
_chemical_formula_sum            'C16 Bi1.33 I12 N8'
_chemical_formula_weight         2105.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-06-05 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.1350(5)
_cell_length_b                   7.1350(5)
_cell_length_c                   24.284(4)
_cell_measurement_reflns_used    793
_cell_measurement_temperature    420(2)
_cell_measurement_theta_max      59.4370
_cell_measurement_theta_min      3.6170
_cell_volume                     1236.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      420(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            2167
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.579
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    68.216
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_description       plate
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.025
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Flack x determined using 83 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       0.00054(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         616
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0962
_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/[σ²(Fo²)+(0.0500P)²+37.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2234
_reflns_Friedel_coverage         0.495
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                387
_reflns_number_total             616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02798h2.cif
_cod_data_source_block           I422_420k_re
_cod_original_cell_volume        1236.3(3)
_cod_database_code               7131970
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi -0.5000 -0.5000 -0.5000 0.0904(14) Uani 0.6666 8 d S TU P . .
C1 C -0.171(13) -0.09(2) -0.601(3) 0.29(2) Uani 0.25 1 d D U P . .
C2 C -0.10(2) -0.163(14) -0.652(3) 0.29(2) Uani 0.5 1 d D U P . .
C3 C 0.0000 0.0000 -0.672(2) 0.30(2) Uani 1 4 d DS TU P . .
N1 N 0.0000 0.0000 -0.582(2) 0.30(2) Uani 1 4 d DS TU P . .
N2 N 0.0000 0.0000 -0.732(3) 0.31(3) Uani 1 4 d DS TU P . .
I1 I -0.5000 -0.5000 -0.6250(2) 0.176(2) Uani 1 4 d S TU P . .
I2 I -0.5000 -0.0683(6) -0.5000 0.152(3) Uani 0.5 2 d S TU P . .
I3 I 0.0000 -0.5000 -0.7640(4) 0.172(4) Uani 0.5 2 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Bi1 I1 180.0 5_454 . ?
I1 Bi1 I2 90.000(1) 5_454 4_545 ?
I1 Bi1 I2 90.000(1) . 4_545 ?
I1 Bi1 I2 90.000(1) 5_454 3_455 ?
I1 Bi1 I2 90.000(1) . 3_455 ?
I2 Bi1 I2 180.0 4_545 3_455 ?
I1 Bi1 I2 90.000(1) 5_454 2_445 ?
I1 Bi1 I2 90.000(1) . 2_445 ?
I2 Bi1 I2 90.000(1) 4_545 2_445 ?
I2 Bi1 I2 90.000(2) 3_455 2_445 ?
I1 Bi1 I2 90.0 5_454 . ?
I1 Bi1 I2 90.000(1) . . ?
I2 Bi1 I2 90.000(2) 4_545 . ?
I2 Bi1 I2 90.0 3_455 . ?
I2 Bi1 I2 180.0 2_445 . ?
C2 C1 N1 98(2) . . ?
C2 C1 C2 72(3) . 4 ?
N1 C1 C2 84(3) . 4 ?
C2 C1 C1 104.4(13) . 4 ?
N1 C1 C1 48.1(4) . 4 ?
C2 C1 C1 45.3(16) 4 4 ?
C2 C1 C1 63(4) . 3 ?
N1 C1 C1 48.1(4) . 3 ?
C2 C1 C1 101.5(15) 4 3 ?
C1 C1 C1 90.00(10) 4 3 ?
C3 C2 C1 99(2) . . ?
C3 C2 C1 84(3) . 3 ?
C1 C2 C1 72(3) . 3 ?
C3 C2 C2 48.2(4) . 4 ?
C1 C2 C2 63(4) . 4 ?
C1 C2 C2 101.8(15) 3 4 ?
C3 C2 C2 48.2(4) . 3 ?
C1 C2 C2 104.8(13) . 3 ?
C1 C2 C2 45.4(16) 3 3 ?
C2 C2 C2 90.00(5) 4 3 ?
C2 C3 C2 141(3) . 2 ?
C2 C3 C2 83.7(9) . 3 ?
C2 C3 C2 83.7(9) 2 3 ?
C2 C3 C2 83.7(9) . 4 ?
C2 C3 C2 83.7(9) 2 4 ?
C2 C3 C2 141(3) 3 4 ?
C2 C3 N2 109.4(14) . . ?
C2 C3 N2 109.4(14) 2 . ?
C2 C3 N2 109.4(14) 3 . ?
C2 C3 N2 109.4(14) 4 . ?
C1 N1 C1 142(3) . 2 ?
C1 N1 C1 83.8(9) . 3 ?
C1 N1 C1 83.8(9) 2 3 ?
C1 N1 C1 83.8(9) . 4 ?
C1 N1 C1 83.8(9) 2 4 ?
C1 N1 C1 142(3) 3 4 ?
I2 I2 Bi1 180.0 2_455 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I1 3.035(5) 5_454 ?
Bi1 I1 3.035(5) . ?
Bi1 I2 3.080(4) 4_545 ?
Bi1 I2 3.080(4) 3_455 ?
Bi1 I2 3.080(4) 2_445 ?
Bi1 I2 3.080(4) . ?
C1 C2 1.45(3) . ?
C1 N1 1.45(3) . ?
C1 C2 1.81(9) 4 ?
C1 C1 1.94(3) 4 ?
C1 C1 1.94(3) 3 ?
C2 C3 1.45(3) . ?
C2 C1 1.81(9) 3 ?
C2 C2 1.93(3) 4 ?
C2 C2 1.93(3) 3 ?
C3 C2 1.45(3) 2 ?
C3 C2 1.45(3) 3 ?
C3 C2 1.45(3) 4 ?
C3 N2 1.46(3) . ?
N1 C1 1.45(3) 2 ?
N1 C1 1.45(3) 3 ?
N1 C1 1.45(3) 4 ?
I2 I2 0.974(9) 2_455 ?
I3 I3 0.679(18) 15_543 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -47(5) . . . . ?
C2 C1 C2 C3 33.4(17) 4 . . . ?
C1 C1 C2 C3 2(5) 4 . . . ?
C1 C1 C2 C3 -81(4) 3 . . . ?
N1 C1 C2 C1 33.7(17) . . . 3 ?
C2 C1 C2 C1 114(2) 4 . . 3 ?
C1 C1 C2 C1 82.4(16) 4 . . 3 ?
N1 C1 C2 C2 -80(4) . . . 4 ?
C1 C1 C2 C2 -32(4) 4 . . 4 ?
C1 C1 C2 C2 -114(2) 3 . . 4 ?
N1 C1 C2 C2 2(5) . . . 3 ?
C2 C1 C2 C2 82.3(17) 4 . . 3 ?
C1 C1 C2 C2 51(5) 4 . . 3 ?
C1 C1 C2 C2 -32(4) 3 . . 3 ?
C1 C2 C3 C2 30(3) . . . 2 ?
C1 C2 C3 C2 -40.1(8) 3 . . 2 ?
C2 C2 C3 C2 71.6(12) 4 . . 2 ?
C2 C2 C3 C2 -71.6(12) 3 . . 2 ?
C1 C2 C3 C2 102(3) . . . 3 ?
C1 C2 C3 C2 31.5(15) 3 . . 3 ?
C2 C2 C3 C2 143(2) 4 . . 3 ?
C1 C2 C3 C2 -41(4) . . . 4 ?
C1 C2 C3 C2 -111.7(14) 3 . . 4 ?
C2 C2 C3 C2 -143(2) 3 . . 4 ?
C1 C2 C3 N2 -150(3) . . . . ?
C1 C2 C3 N2 139.9(8) 3 . . . ?
C2 C2 C3 N2 -108.4(12) 4 . . . ?
C2 C2 C3 N2 108.4(12) 3 . . . ?
C2 C1 N1 C1 30(3) . . . 2 ?
C2 C1 N1 C1 -40.0(8) 4 . . 2 ?
C1 C1 N1 C1 -71.8(12) 4 . . 2 ?
C1 C1 N1 C1 71.8(12) 3 . . 2 ?
C2 C1 N1 C1 -42(4) . . . 3 ?
C2 C1 N1 C1 -111.8(14) 4 . . 3 ?
C1 C1 N1 C1 -144(2) 4 . . 3 ?
C2 C1 N1 C1 102(3) . . . 4 ?
C2 C1 N1 C1 31.8(15) 4 . . 4 ?
C1 C1 N1 C1 144(2) 3 . . 4 ?
