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#$Date: 2024-11-04 13:22:17 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573021.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_1573021
loop_
_publ_author_name
'Ren, Qiqiong'
'Zhou, Guojun'
'Mao, Yilin'
'Zhang, Nan'
'Zhang, Jian'
'Zhang, Xian-Ming'
_publ_section_title
;
 Optical activity levels of metal centers controlling multi-mode emissions
 in low-dimensional hybrid metal halides for anti-counterfeiting and
 information encryption.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16536
_journal_page_last               16545
_journal_paper_doi               10.1039/d4sc05041j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Cl3 Sb, C17 H15 N P, Cl'
_chemical_formula_sum            'C17 H15 Cl4 N P Sb'
_chemical_formula_weight         527.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7340(7)
_cell_length_b                   8.8163(4)
_cell_length_c                   20.5680(11)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.166
_cell_measurement_theta_min      2.520
_cell_volume                     2091.99(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Integration'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29866
_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         28.331
_diffrn_reflns_theta_min         2.908
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0402
_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/[σ²(Fo²)+(0.0354P)²+2.5717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3931
_reflns_number_total             5210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05041j2.cif
_cod_data_source_block           mo_20221123rqq5cc2_0m
_cod_database_code               1573021
_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.
;
_shelx_estimated_absorpt_t_max   0.394
_shelx_estimated_absorpt_t_min   0.394
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C13(H13), C3(H3), C17(H17), C2(H2), C7(H7), C16(H16),
 C15(H15), C1(H1A), C14(H14), C11(H11), C8(H8), C10(H10), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.39253(2) 0.77543(3) 0.82025(2) 0.04662(9) Uani 1 1 d . . . . .
P1 P 0.30318(8) 0.35271(10) 0.58632(5) 0.0454(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25977(9) 0.52129(12) 0.75141(5) 0.0635(3) Uani 1 1 d . . . . .
Cl4 Cl 0.50627(11) 0.97622(14) 0.88022(7) 0.0900(4) Uani 1 1 d . . . . .
Cl3 Cl 0.48691(14) 0.58962(16) 0.89641(9) 0.1298(7) Uani 1 1 d . . . . .
Cl2 Cl 0.51106(14) 0.7628(2) 0.73787(10) 0.1287(7) Uani 1 1 d . . . . .
N1 N 0.2646(3) 0.6479(4) 0.61130(16) 0.0586(8) Uani 1 1 d . . . . .
H1 H 0.270110 0.612196 0.650672 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4500(3) 0.3476(4) 0.63340(17) 0.0468(8) Uani 1 1 d . . . . .
C5 C 0.2828(3) 0.5537(4) 0.56338(18) 0.0451(8) Uani 1 1 d . . . . .
C4 C 0.2740(3) 0.6127(4) 0.50091(19) 0.0557(9) Uani 1 1 d . . . . .
H4 H 0.285901 0.550550 0.466233 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4738(4) 0.2311(5) 0.6790(2) 0.0663(11) Uani 1 1 d . . . . .
H13 H 0.415428 0.164310 0.685403 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2474(4) 0.7637(5) 0.4894(2) 0.0669(12) Uani 1 1 d . . . . .
H3 H 0.241699 0.803272 0.447045 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5361(3) 0.4479(5) 0.6255(2) 0.0620(10) Uani 1 1 d . . . . .
H17 H 0.520356 0.527920 0.595747 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3123(3) 0.2652(4) 0.50753(18) 0.0470(8) Uani 1 1 d . . . . .
C2 C 0.2296(4) 0.8547(5) 0.5398(2) 0.0741(13) Uani 1 1 d . . . . .
H2 H 0.211863 0.956757 0.532239 0.089 Uiso 1 1 calc R U . . .
C7 C 0.2091(4) 0.2479(4) 0.4619(2) 0.0615(11) Uani 1 1 d . . . . .
H7 H 0.139729 0.283612 0.471902 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6468(4) 0.4290(7) 0.6622(2) 0.0801(14) Uani 1 1 d . . . . .
H16 H 0.705586 0.495983 0.656776 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6695(4) 0.3128(8) 0.7061(2) 0.0895(17) Uani 1 1 d . . . . .
H15 H 0.744080 0.300401 0.730194 0.107 Uiso 1 1 calc R U . . .
C1 C 0.2382(5) 0.7948(5) 0.6014(3) 0.0773(13) Uani 1 1 d . . . . .
H1A H 0.225720 0.855523 0.636382 0.093 Uiso 1 1 calc R U . . .
C14 C 0.5846(5) 0.2144(7) 0.7150(3) 0.0890(16) Uani 1 1 d . . . . .
H14 H 0.601024 0.135859 0.745478 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4138(3) 0.2075(4) 0.4917(2) 0.0565(9) Uani 1 1 d . . . . .
H11 H 0.483200 0.217999 0.521572 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2101(5) 0.1777(6) 0.4018(2) 0.0764(14) Uani 1 1 d . . . . .
H8 H 0.141850 0.169723 0.370844 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4130(4) 0.1347(5) 0.4323(2) 0.0721(12) Uani 1 1 d . . . . .
H10 H 0.481427 0.095552 0.422388 0.087 Uiso 1 1 calc R U . . .
C9 C 0.3110(5) 0.1199(5) 0.3876(2) 0.0784(14) Uani 1 1 d . . . . .
H9 H 0.310649 0.070500 0.347639 0.094 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'
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'
P P 0.1023 0.0942 '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
Cl3 Sb1 Cl4 91.20(5) . . ?
Cl2 Sb1 Cl4 93.30(6) . . ?
Cl2 Sb1 Cl3 99.97(8) . . ?
C12 P1 C5 103.13(16) . . ?
C6 P1 C12 105.11(17) . . ?
C6 P1 C5 101.91(16) . . ?
C5 N1 H1 118.2 . . ?
C5 N1 C1 123.5(4) . . ?
C1 N1 H1 118.2 . . ?
C13 C12 P1 115.7(3) . . ?
C17 C12 P1 124.6(3) . . ?
C17 C12 C13 119.7(4) . . ?
N1 C5 P1 116.1(3) . . ?
N1 C5 C4 117.4(3) . . ?
C4 C5 P1 126.1(3) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C12 C17 H17 120.2 . . ?
C12 C17 C16 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C7 C6 P1 117.4(3) . . ?
C11 C6 P1 123.9(3) . . ?
C11 C6 C7 118.6(4) . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
N1 C1 C2 119.6(4) . . ?
N1 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
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 Cl4 2.4156(11) . ?
Sb1 Cl3 2.3938(13) . ?
Sb1 Cl2 2.3829(14) . ?
P1 C12 1.816(3) . ?
P1 C5 1.838(3) . ?
P1 C6 1.815(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.335(5) . ?
N1 C1 1.339(5) . ?
C12 C13 1.385(5) . ?
C12 C17 1.375(5) . ?
C5 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.356(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(6) . ?
C6 C7 1.399(5) . ?
C6 C11 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.359(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.359(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.359(8) . ?
C1 H1A 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.375(7) . ?
C9 H9 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
P1 C12 C13 C14 177.2(4) . . . . ?
P1 C12 C17 C16 -177.1(3) . . . . ?
P1 C5 C4 C3 173.6(3) . . . . ?
P1 C6 C7 C8 -178.0(3) . . . . ?
P1 C6 C11 C10 176.2(3) . . . . ?
N1 C5 C4 C3 0.1(6) . . . . ?
C12 P1 C5 N1 -75.8(3) . . . . ?
C12 P1 C5 C4 110.6(3) . . . . ?
C12 P1 C6 C7 177.3(3) . . . . ?
C12 P1 C6 C11 1.0(4) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C12 C17 C16 C15 -0.6(7) . . . . ?
C5 P1 C12 C13 154.4(3) . . . . ?
C5 P1 C12 C17 -26.9(4) . . . . ?
C5 P1 C6 C7 -75.4(3) . . . . ?
C5 P1 C6 C11 108.3(3) . . . . ?
C5 N1 C1 C2 -0.5(7) . . . . ?
C5 C4 C3 C2 -0.2(7) . . . . ?
C4 C3 C2 C1 -0.1(7) . . . . ?
C13 C12 C17 C16 1.6(6) . . . . ?
C3 C2 C1 N1 0.4(7) . . . . ?
C17 C12 C13 C14 -1.6(7) . . . . ?
C17 C16 C15 C14 -0.5(8) . . . . ?
C6 P1 C12 C13 -99.2(3) . . . . ?
C6 P1 C12 C17 79.5(4) . . . . ?
C6 P1 C5 N1 175.3(3) . . . . ?
C6 P1 C5 C4 1.8(4) . . . . ?
C6 C7 C8 C9 2.4(7) . . . . ?
C6 C11 C10 C9 0.6(7) . . . . ?
C7 C6 C11 C10 0.1(6) . . . . ?
C7 C8 C9 C10 -1.7(7) . . . . ?
C16 C15 C14 C13 0.5(9) . . . . ?
C1 N1 C5 P1 -174.0(3) . . . . ?
C1 N1 C5 C4 0.2(6) . . . . ?
C11 C6 C7 C8 -1.5(6) . . . . ?
C11 C10 C9 C8 0.2(7) . . . . ?
