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#$Date: 2025-07-04 22:07:30 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250634.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_7250634
loop_
_publ_author_name
'Chong, Qingdian'
'He, Lei'
'Yang, Yawen'
'Ye, Qiong'
_publ_section_title
;
 Ferroelasticity induced by metal substitution in one-dimensional hybrid
 perovskites
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3320
_journal_page_last               3325
_journal_paper_doi               10.1039/D5CE00239G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Br4 Sb, C3 H5 N2 S'
_chemical_formula_sum            'C3 H5 Br4 N2 S Sb'
_chemical_formula_weight         542.54
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.478(6)
_cell_angle_beta                 66.993(8)
_cell_angle_gamma                71.718(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5530(7)
_cell_length_b                   9.3446(6)
_cell_length_c                   9.6219(7)
_cell_measurement_reflns_used    1728
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3870
_cell_measurement_theta_min      2.2740
_cell_volume                     592.09(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7105
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.301
_exptl_absorpt_coefficient_mu    15.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16393
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.0354(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0507
_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)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1618
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00239g4.cif
_cod_data_source_block           1
_cod_database_code               7250634
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Sb1 Sb 0.76000(9) 0.07628(7) 0.89528(7) 0.0280(3) Uani 1 1 d . . . . .
Br4 Br 1.16391(16) -0.06057(12) 0.77721(12) 0.0419(3) Uani 1 1 d . . . . .
Br3 Br 0.73456(16) 0.03382(13) 0.64775(12) 0.0450(4) Uani 1 1 d . . . . .
Br1 Br 0.31560(17) 0.23305(12) 1.03108(12) 0.0438(3) Uani 1 1 d . . . . .
Br2 Br 0.80138(18) 0.34076(12) 0.83253(13) 0.0492(4) Uani 1 1 d . . . . .
S1 S 0.2140(5) 0.5672(3) 0.5440(4) 0.0524(8) Uani 1 1 d . . . . .
N2 N 0.3125(13) 0.3319(9) 0.6746(10) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.337905 0.271426 0.740404 0.053 Uiso 1 1 calc R U . . .
N1 N 0.2297(14) 0.5494(9) 0.8190(11) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.252339 0.498501 0.891256 0.071 Uiso 1 1 calc R U . . .
H1B H 0.191060 0.646509 0.827554 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2540(15) 0.4793(11) 0.6966(12) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.2839(17) 0.3939(13) 0.4512(13) 0.051(3) Uani 1 1 d . . . . .
H2A H 0.289191 0.379771 0.354619 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3292(16) 0.2830(12) 0.5378(13) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.368789 0.181322 0.507587 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
Br4 Sb1 Br1 178.40(4) . . ?
Br3 Sb1 Br4 91.81(4) . . ?
Br3 Sb1 Br1 89.53(4) . . ?
Br3 Sb1 Br2 93.35(4) . . ?
Br2 Sb1 Br4 92.17(4) . . ?
Br2 Sb1 Br1 86.88(4) . . ?
C1 S1 C2 90.3(5) . . ?
C1 N2 H2 123.1 . . ?
C1 N2 C3 113.9(9) . . ?
C3 N2 H2 123.1 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N2 C1 S1 111.4(8) . . ?
N1 C1 S1 124.7(7) . . ?
N1 C1 N2 123.8(9) . . ?
S1 C2 H2A 124.9 . . ?
C3 C2 S1 110.2(9) . . ?
C3 C2 H2A 124.9 . . ?
N2 C3 H3 122.9 . . ?
C2 C3 N2 114.2(10) . . ?
C2 C3 H3 122.9 . . ?
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
Sb1 Br4 2.6935(12) . ?
Sb1 Br3 2.5275(12) . ?
Sb1 Br1 2.9735(13) . ?
Sb1 Br2 2.5931(12) . ?
S1 C1 1.722(10) . ?
S1 C2 1.724(12) . ?
N2 H2 0.8600 . ?
N2 C1 1.311(11) . ?
N2 C3 1.366(12) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.304(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.334(14) . ?
C3 H3 0.9300 . ?
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
S1 C2 C3 N2 -0.8(13) . . . . ?
C1 S1 C2 C3 0.9(9) . . . . ?
C1 N2 C3 C2 0.2(14) . . . . ?
C2 S1 C1 N2 -0.8(9) . . . . ?
C2 S1 C1 N1 179.3(10) . . . . ?
C3 N2 C1 S1 0.5(11) . . . . ?
C3 N2 C1 N1 -179.6(10) . . . . ?
