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#$Date: 2026-04-05 14:09:07 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305376 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720565.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_7720565
loop_
_publ_author_name
'Li, Ya-Juan'
'Tong, Yu-Qiao'
'Yin, Shi-Qing'
'Gu, Qian-Jun'
'Gong, Peng-Peng'
'Guo, Yi'
'Huang, Bo'
'Zhu, Ai-Xin'
_publ_section_title
;
 A one-dimensional hybrid ferroelectric exhibiting lone pair
 stereoactivity based on square pyramids.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5313
_journal_page_last               5318
_journal_paper_doi               10.1039/d6dt00395h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Cl3 Sb, Cl, C5 H13 Cl N'
_chemical_formula_sum            'C5 H13 Cl5 N Sb'
_chemical_formula_weight         386.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-12-18 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0163(11)
_cell_length_b                   9.0703(8)
_cell_length_c                   11.2869(10)
_cell_measurement_reflns_used    10552
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.777
_cell_measurement_theta_min      2.3650
_cell_volume                     1332.6(2)
_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      300.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.777
_diffrn_reflns_theta_min         2.388
_exptl_absorpt_coefficient_mu    3.030
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0403
_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)+(0.0719P)²+0.8041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1780
_reflns_number_total             2242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00395h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7720564--7720565.cif.'
_cod_database_code               7720565
_shelx_shelxl_version_number     2019/3
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C4
 1.5 with sigma of 0.02
 N1-C1 = N1-C2 = N1-C3
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 2.2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-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
Sb1 Sb 0.46722(2) 0.250000 0.66035(3) 0.05113(15) Uani 1 2 d S T P . .
Cl1 Cl 0.64469(11) 0.250000 0.70078(16) 0.0767(4) Uani 1 2 d S T P . .
Cl2 Cl 0.43161(14) 0.43440(18) 0.81079(14) 0.1004(4) Uani 1 1 d . . . . .
Cl3 Cl 0.500000 0.000000 0.500000 0.1260(9) Uani 1 2 d S T P . .
Cl4 Cl 0.7754(2) 0.750000 0.5048(2) 0.1274(8) Uani 1 2 d S T P . .
N1 N 0.6957(5) 0.750000 0.8440(4) 0.0753(13) Uani 1 2 d DS TU P . .
C1 C 0.5849(9) 0.7924(16) 0.8437(10) 0.112(3) Uani 0.5 1 d D U . A -1
H1A H 0.564734 0.821730 0.922043 0.168 Uiso 0.5 1 calc GR . . A -1
H1B H 0.544119 0.709651 0.819019 0.168 Uiso 0.5 1 calc GR . . A -1
H1C H 0.574468 0.872926 0.789859 0.168 Uiso 0.5 1 calc GR . . A -1
C2 C 0.7217(6) 0.8831(8) 0.9088(7) 0.131(2) Uani 1 1 d D U . B -1
H2A H 0.698332 0.874279 0.989147 0.197 Uiso 1 1 calc GR . . B -1
H2B H 0.689023 0.966300 0.872067 0.197 Uiso 1 1 calc GR . . B -1
H2C H 0.794795 0.896752 0.907967 0.197 Uiso 1 1 calc GR . . B -1
C3 C 0.7274(10) 0.7983(14) 0.7288(8) 0.099(3) Uani 0.5 1 d D U . A -1
H3A H 0.758319 0.891997 0.749851 0.119 Uiso 0.5 1 calc R . . A -1
H3B H 0.785680 0.733229 0.716902 0.119 Uiso 0.5 1 calc R . . A -1
C4 C 0.7058(8) 0.8231(11) 0.6276(8) 0.087(3) Uani 0.5 1 d D U . A -1
H4A H 0.706734 0.929495 0.618650 0.105 Uiso 0.5 1 calc R . . A -1
H4B H 0.634986 0.792525 0.617268 0.105 Uiso 0.5 1 calc R . . A -1
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 Sb1 Cl2 92.97(6) . . ?
Cl1 Sb1 Cl2 92.97(6) . 7_565 ?
Cl2 Sb1 Cl2 87.08(9) . 7_565 ?
C2 N1 C1 90.7(7) . . ?
C3 N1 C1 101.4(8) . . ?
C3 N1 C2 97.8(6) . . ?
C4 C3 N1 148.8(12) . . ?
C3 C4 Cl4 123.5(10) . . ?
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 Cl1 2.3547(14) . ?
Sb1 Cl2 2.4281(13) 7_565 ?
Sb1 Cl2 2.4281(13) . ?
Cl4 C4 1.783(11) . ?
N1 C1 1.493(12) . ?
N1 C2 1.451(7) . ?
N1 C3 1.432(10) . ?
C3 C4 1.199(11) . ?
