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#$Date: 2022-09-19 02:10:52 +0300 (Mon, 19 Sep 2022) $
#$Revision: 277973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711297.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_7711297
loop_
_publ_author_name
'Liu, Jia'
'Han, Li-Jun'
'Shao, Ting'
'Su, Chang-Yuan'
'Chen, Ming'
'Huang, Pei-Zhi'
'Jia, Qiang-Qiang'
'Fu, Da-Wei'
'Lu, Hai-Feng'
_publ_section_title
;
 Metal ion induced dual switchable dielectric and luminescent properties
 in hybrid halides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02148J
_journal_year                    2022
_chemical_formula_sum            'C24 H34 Bi2 Cl12 N3'
_chemical_formula_weight         1207.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.630(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5873(11)
_cell_length_b                   22.042(3)
_cell_length_c                   9.7222(12)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.31
_cell_volume                     2036.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            90347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.347
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    9.438
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       prism
_exptl_crystal_F_000             1138
_refine_diff_density_max         2.910
_refine_diff_density_min         -3.994
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0652
_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)+(0.0311P)²+16.9586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5197
_reflns_number_total             8712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02148j2.cif
_cod_data_source_block           mo_LJ_20211026_6_273K_0m_a
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7711297
_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.
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Bi1 Bi 0.24305(3) 0.66050(2) 0.47825(3) 0.04122(10) Uani 1 1 d . . . . .
C1 C 0.9137(16) 0.5791(6) 1.0331(13) 0.086(4) Uani 1 1 d . . . . .
H1A H 0.9408 0.5778 1.1285 0.103 Uiso 1 1 calc R U . . .
C2 C 0.7771(13) 0.5807(6) 0.9845(12) 0.074(3) Uani 1 1 d . . . . .
C3 C 1.0164(14) 0.5792(6) 0.9457(13) 0.083(4) Uani 1 1 d . . . . .
H3A H 1.1113 0.5780 0.9812 0.100 Uiso 1 1 calc R U . . .
C4 C 0.9744(11) 0.5810(5) 0.8044(12) 0.068(3) Uani 1 1 d . . . . .
H4A H 1.0407 0.5818 0.7428 0.081 Uiso 1 1 calc R U . . .
C5 C 0.8340(9) 0.5818(4) 0.7565(9) 0.0479(18) Uani 1 1 d . . . . .
C6 C 0.7317(11) 0.5821(5) 0.8436(11) 0.067(3) Uani 1 1 d . . . . .
H6A H 0.6364 0.5833 0.8091 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7268(14) 0.7500 0.2384(15) 0.066(4) Uani 1 2 d S T P . .
H7A H 0.7659 0.7500 0.3312 0.079 Uiso 1 2 calc R U P . .
C8 C 0.5821(13) 0.7500 0.2024(13) 0.052(3) Uani 1 2 d S T P . .
H8A H 0.5232 0.7500 0.2710 0.063 Uiso 1 2 calc R U P . .
C9 C 0.5269(11) 0.7500 0.0668(11) 0.042(2) Uani 1 2 d S T P . .
C10 C 0.8136(13) 0.7500 0.1333(17) 0.068(4) Uani 1 2 d S T P . .
H10A H 0.9109 0.7500 0.1559 0.081 Uiso 1 2 calc R U P . .
C11 C 0.7543(13) 0.7500 -0.0031(13) 0.053(3) Uani 1 2 d S T P . .
C12 C 0.6125(13) 0.7500 -0.0389(13) 0.051(3) Uani 1 2 d S T P . .
H12A H 0.5732 0.7500 -0.1316 0.061 Uiso 1 2 calc R U P . .
C13 C 0.6920(12) 0.5382(5) 0.5464(13) 0.075(3) Uani 1 1 d . . . . .
H13A H 0.6702 0.5438 0.4480 0.113 Uiso 1 1 calc R U . . .
H13B H 0.7335 0.4989 0.5650 0.113 Uiso 1 1 calc R U . . .
H13C H 0.6072 0.5411 0.5886 0.113 Uiso 1 1 calc R U . . .
C14 C 0.7355(13) 0.6467(5) 0.5591(12) 0.076(3) Uani 1 1 d . . . . .
H14A H 0.7104 0.6469 0.4602 0.114 Uiso 1 1 calc R U . . .
H14B H 0.6537 0.6553 0.6030 0.114 Uiso 1 1 calc R U . . .
H14C H 0.8057 0.6772 0.5849 0.114 Uiso 1 1 calc R U . . .
C15 C 0.3178(12) 0.6938(5) -0.0442(12) 0.073(3) Uani 1 1 d . . . . .
H15A H 0.2171 0.6958 -0.0642 0.109 Uiso 1 1 calc R U . . .
H15B H 0.3577 0.6909 -0.1294 0.109 Uiso 1 1 calc R U . . .
H15C H 0.3441 0.6588 0.0120 0.109 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3434(3) 0.59287(11) 0.6823(2) 0.0585(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0808(3) 0.7500 0.6178(4) 0.0630(9) Uani 1 2 d S T P . .
Cl3 Cl 0.0344(2) 0.58434(14) 0.4111(2) 0.0686(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1718(3) 0.7500 0.2606(3) 0.0543(7) Uani 1 2 d S T P . .
Cl5 Cl 0.3928(3) 0.61103(12) 0.3121(3) 0.0647(6) Uani 1 1 d . . . . .
Cl6 Cl 0.4525(3) 0.7500 0.5652(3) 0.0489(6) Uani 1 2 d S T P . .
Cl7 Cl 0.8634(4) 0.7500 -0.1312(4) 0.0728(10) Uani 1 2 d S T P . .
Cl8 Cl 0.6518(5) 0.5808(2) 1.0980(4) 0.1322(17) Uani 1 1 d . . . . .
N1 N 0.7926(8) 0.5858(4) 0.6047(8) 0.0550(18) Uani 1 1 d . . . . .
H1B H 0.8786 0.5801 0.5620 0.066 Uiso 1 1 calc R U . . .
N2 N 0.3715(11) 0.7500 0.0324(10) 0.051(2) Uani 1 2 d S T P . .
H2A H 0.3327 0.7500 0.1207 0.061 Uiso 1 2 calc R U P . .
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'
Bi Bi -4.1077 10.2566 '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'
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
Cl5 Bi1 Cl1 93.24(8) . . ?
Cl5 Bi1 Cl3 92.50(8) . . ?
Cl1 Bi1 Cl3 90.91(9) . . ?
Cl5 Bi1 Cl6 92.85(8) . . ?
Cl1 Bi1 Cl6 89.76(8) . . ?
Cl3 Bi1 Cl6 174.56(8) . . ?
Cl5 Bi1 Cl4 85.80(8) . . ?
Cl1 Bi1 Cl4 170.15(7) . . ?
Cl3 Bi1 Cl4 98.92(8) . . ?
Cl6 Bi1 Cl4 80.50(7) . . ?
Cl5 Bi1 Cl2 162.62(7) . . ?
Cl1 Bi1 Cl2 101.50(8) . . ?
Cl3 Bi1 Cl2 96.37(8) . . ?
Cl6 Bi1 Cl2 78.21(7) . . ?
Cl4 Bi1 Cl2 78.09(7) . . ?
C2 C1 C3 121.9(12) . . ?
C1 C2 C6 121.2(11) . . ?
C1 C2 Cl8 120.4(10) . . ?
C6 C2 Cl8 118.4(10) . . ?
C4 C3 C1 118.3(12) . . ?
C5 C4 C3 119.0(11) . . ?
C4 C5 C6 122.7(9) . . ?
C4 C5 N1 117.6(8) . . ?
C6 C5 N1 119.6(8) . . ?
C5 C6 C2 116.9(10) . . ?
C8 C7 C10 119.2(13) . . ?
C9 C8 C7 119.7(12) . . ?
C8 C9 C12 121.6(11) . . ?
C8 C9 N2 118.1(10) . . ?
C12 C9 N2 120.3(10) . . ?
C11 C10 C7 119.7(12) . . ?
C12 C11 C10 121.3(11) . . ?
C12 C11 Cl7 119.8(10) . . ?
C10 C11 Cl7 118.9(10) . . ?
C11 C12 C9 118.5(11) . . ?
Bi1 Cl2 Bi1 83.88(7) . 4_575 ?
Bi1 Cl4 Bi1 85.47(8) . 4_575 ?
Bi1 Cl6 Bi1 87.16(7) . 4_575 ?
C5 N1 C13 114.4(8) . . ?
C5 N1 C14 112.9(8) . . ?
C13 N1 C14 109.1(8) . . ?
C9 N2 C15 112.4(7) . 4_575 ?
C9 N2 C15 112.4(7) . . ?
C15 N2 C15 111.2(11) 4_575 . ?
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 Cl5 2.545(2) . ?
Bi1 Cl1 2.564(2) . ?
Bi1 Cl3 2.627(2) . ?
Bi1 Cl6 2.862(2) . ?
Bi1 Cl4 2.907(2) . ?
Bi1 Cl2 2.952(2) . ?
C1 C2 1.332(17) . ?
C1 C3 1.383(18) . ?
C2 C6 1.382(15) . ?
C2 Cl8 1.736(11) . ?
C3 C4 1.380(16) . ?
C4 C5 1.365(13) . ?
C5 C6 1.379(12) . ?
C5 N1 1.478(11) . ?
C7 C8 1.385(18) . ?
C7 C10 1.40(2) . ?
C8 C9 1.353(16) . ?
C9 C12 1.398(15) . ?
C9 N2 1.483(14) . ?
C10 C11 1.372(19) . ?
C11 C12 1.358(16) . ?
C11 Cl7 1.730(12) . ?
C13 N1 1.487(13) . ?
C14 N1 1.494(12) . ?
C15 N2 1.501(12) . ?
Cl2 Bi1 2.952(2) 4_575 ?
Cl4 Bi1 2.907(2) 4_575 ?
Cl6 Bi1 2.8616(19) 4_575 ?
N2 C15 1.501(12) 4_575 ?
