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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/7/71/12/7711299.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_7711299
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            'C26 H0 Bi2 Cl12 N3'
_chemical_formula_weight         1197.65
_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                 97.628(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6132(10)
_cell_length_b                   22.150(3)
_cell_length_c                   9.7574(12)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.30
_cell_volume                     2059.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      320(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            88358
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.547
_diffrn_reflns_theta_min         2.106
_exptl_absorpt_coefficient_mu    9.333
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       prism
_exptl_crystal_F_000             1094
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         7649
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0377
_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)+(0.0321P)²+2.6463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4344
_reflns_number_total             7649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02148j2.cif
_cod_data_source_block           mo_LJ_20211026_6_320K_0m_a
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7711299
_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+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 0.24277(2) 0.33924(2) 0.47481(2) 0.05188(8) Uani 1 1 d . . . . .
C1 C 0.7540(7) 0.2500 -0.0050(8) 0.064(2) Uani 1 2 d S T P . .
C2 C 0.6107(8) 0.2500 -0.0422(8) 0.0585(17) Uani 1 2 d S T P . .
H2A H 0.5713 0.2500 -0.1345 0.070 Uiso 1 2 calc R U P . .
C3 C 0.5278(7) 0.2500 0.0636(7) 0.0535(16) Uani 1 2 d S T P . .
C4 C 0.5832(8) 0.2500 0.2007(8) 0.0646(19) Uani 1 2 d S T P . .
H4A H 0.5250 0.2500 0.2695 0.077 Uiso 1 2 calc R U P . .
C5 C 0.7255(10) 0.2500 0.2335(9) 0.086(3) Uani 1 2 d S T P . .
H5A H 0.7646 0.2500 0.3260 0.103 Uiso 1 2 calc R U P . .
C6 C 0.8126(9) 0.2500 0.1323(10) 0.086(3) Uani 1 2 d S T P . .
H6A H 0.9095 0.2500 0.1559 0.104 Uiso 1 2 calc R U P . .
C7 C 0.3183(7) 0.1939(3) -0.0463(7) 0.0862(19) Uani 1 1 d . . . . .
H7A H 0.2179 0.1960 -0.0664 0.129 Uiso 1 1 calc R U . . .
H7B H 0.3582 0.1905 -0.1311 0.129 Uiso 1 1 calc R U . . .
H7C H 0.3442 0.1593 0.0106 0.129 Uiso 1 1 calc R U . . .
N1 N 0.7822(19) 0.4130(7) 0.611(2) 0.089(6) Uani 0.5 1 d D . P A 1
H1A H 0.8737 0.4176 0.5780 0.106 Uiso 0.5 1 calc R U P A 1
C8 C 0.750(3) 0.3509(10) 0.548(4) 0.080(8) Uani 0.5 1 d D . P A 1
H8A H 0.7170 0.3551 0.4511 0.120 Uiso 0.5 1 calc R U P A 1
H8B H 0.8341 0.3269 0.5594 0.120 Uiso 0.5 1 calc R U P A 1
H8C H 0.6795 0.3316 0.5933 0.120 Uiso 0.5 1 calc R U P A 1
C9 C 0.712(2) 0.4656(9) 0.529(2) 0.089(6) Uani 0.5 1 d D . P A 1
H9A H 0.6849 0.4535 0.4346 0.133 Uiso 0.5 1 calc R U P A 1
H9B H 0.6300 0.4777 0.5685 0.133 Uiso 0.5 1 calc R U P A 1
H9C H 0.7761 0.4989 0.5317 0.133 Uiso 0.5 1 calc R U P A 1
N1' N 0.7978(10) 0.4142(5) 0.5982(16) 0.055(4) Uani 0.5 1 d D . P A 2
H1'A H 0.8801 0.4181 0.5494 0.067 Uiso 0.5 1 calc R U P A 2
C8' C 0.720(3) 0.3550(7) 0.568(3) 0.065(6) Uani 0.5 1 d D . P A 2
H8'A H 0.6945 0.3505 0.4705 0.098 Uiso 0.5 1 calc R U P A 2
H8'B H 0.7787 0.3221 0.6035 0.098 Uiso 0.5 1 calc R U P A 2
H8'C H 0.6361 0.3552 0.6127 0.098 Uiso 0.5 1 calc R U P A 2
C9' C 0.6857(16) 0.4614(8) 0.556(2) 0.070(5) Uani 0.5 1 d D U P A 2
H9'A H 0.6605 0.4604 0.4571 0.105 Uiso 0.5 1 calc R U P A 2
H9'B H 0.6044 0.4530 0.5999 0.105 Uiso 0.5 1 calc R U P A 2
H9'C H 0.7214 0.5007 0.5830 0.105 Uiso 0.5 1 calc R U P A 2
C10 C 0.8336(6) 0.4179(2) 0.7552(6) 0.0631(13) Uani 1 1 d . . . . .
C11 C 0.7314(7) 0.4186(3) 0.8416(7) 0.0816(18) Uani 1 1 d . . . . .
H11A H 0.6365 0.4177 0.8070 0.098 Uiso 1 1 calc R U . . .
C12 C 0.7759(9) 0.4205(4) 0.9811(7) 0.096(2) Uani 1 1 d . . . . .
C14 C 0.9146(10) 0.4215(4) 1.0326(8) 0.105(2) Uani 1 1 d . . . . .
H14A H 0.9414 0.4229 1.1277 0.126 Uiso 1 1 calc R U . . .
C15 C 1.0149(9) 0.4205(4) 0.9451(9) 0.109(3) Uani 1 1 d . . . . .
H15A H 1.1097 0.4209 0.9803 0.130 Uiso 1 1 calc R U . . .
C16 C 0.9738(7) 0.4189(3) 0.8040(8) 0.0828(18) Uani 1 1 d . . . . .
H16A H 1.0404 0.4185 0.7431 0.099 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17286(18) 0.2500 0.25780(19) 0.0668(5) Uani 1 2 d S T P . .
Cl2 Cl 0.0805(2) 0.2500 0.6145(2) 0.0780(6) Uani 1 2 d S T P . .
Cl3 Cl 0.03330(16) 0.41421(9) 0.40886(16) 0.0864(5) Uani 1 1 d . . . . .
Cl4 Cl 0.34250(16) 0.40639(7) 0.67909(15) 0.0727(4) Uani 1 1 d . . . . .
Cl5 Cl 0.45293(17) 0.2500 0.5616(2) 0.0615(4) Uani 1 2 d S T P . .
Cl6 Cl 0.39119(17) 0.38940(8) 0.30970(17) 0.0802(4) Uani 1 1 d . . . . .
Cl7 Cl 0.8645(2) 0.2500 -0.1325(3) 0.0897(7) Uani 1 2 d S T P . .
Cl8 Cl 0.6517(3) 0.42123(17) 1.0958(3) 0.1683(12) Uani 1 1 d . . . . .
N2 N 0.3724(6) 0.2500 0.0288(6) 0.0628(16) Uani 1 2 d S T P . .
H2B H 0.3342 0.2500 0.1170 0.075 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
Cl6 Bi1 Cl4 93.18(5) . . ?
Cl6 Bi1 Cl3 92.57(5) . . ?
Cl4 Bi1 Cl3 91.09(5) . . ?
Cl6 Bi1 Cl5 93.18(5) . . ?
Cl4 Bi1 Cl5 89.67(5) . . ?
Cl3 Bi1 Cl5 174.14(5) . . ?
Cl6 Bi1 Cl1 86.02(5) . . ?
Cl4 Bi1 Cl1 169.93(5) . . ?
Cl3 Bi1 Cl1 98.97(5) . . ?
Cl5 Bi1 Cl1 80.36(4) . . ?
Cl6 Bi1 Cl2 163.14(5) . . ?
Cl4 Bi1 Cl2 101.22(5) . . ?
Cl3 Bi1 Cl2 95.83(5) . . ?
Cl5 Bi1 Cl2 78.33(5) . . ?
Cl1 Bi1 Cl2 78.26(5) . . ?
C2 C1 C6 121.3(7) . . ?
C2 C1 Cl7 119.7(6) . . ?
C6 C1 Cl7 118.9(6) . . ?
C1 C2 C3 117.3(7) . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 N2 118.0(6) . . ?
C2 C3 N2 119.3(6) . . ?
C5 C4 C3 118.4(8) . . ?
C4 C5 C6 121.2(8) . . ?
C5 C6 C1 119.1(8) . . ?
C10 N1 C9 122.0(16) . . ?
C10 N1 C8 119.3(19) . . ?
C9 N1 C8 115(2) . . ?
C10 N1' C9' 107.1(13) . . ?
C10 N1' C8' 106.1(15) . . ?
C9' N1' C8' 103.1(16) . . ?
C16 C10 C11 122.4(6) . . ?
C16 C10 N1 122.6(9) . . ?
C11 C10 N1 115.0(9) . . ?
C16 C10 N1' 115.5(6) . . ?
C11 C10 N1' 122.1(6) . . ?
C12 C11 C10 117.0(6) . . ?
C11 C12 C14 121.9(7) . . ?
C11 C12 Cl8 119.2(7) . . ?
C14 C12 Cl8 118.9(6) . . ?
C12 C14 C15 120.3(7) . . ?
C14 C15 C16 119.3(8) . . ?
C10 C16 C15 119.1(7) . . ?
Bi1 Cl1 Bi1 85.59(5) . 4_565 ?
Bi1 Cl2 Bi1 83.79(5) . 4_565 ?
Bi1 Cl5 Bi1 86.96(5) . 4_565 ?
C3 N2 C7 112.6(4) . . ?
C3 N2 C7 112.6(4) . 4_565 ?
C7 N2 C7 111.8(7) . 4_565 ?
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 Cl6 2.5448(14) . ?
Bi1 Cl4 2.5686(15) . ?
Bi1 Cl3 2.6236(14) . ?
Bi1 Cl5 2.8726(12) . ?
Bi1 Cl1 2.9094(13) . ?
Bi1 Cl2 2.9600(14) . ?
C1 C2 1.376(10) . ?
C1 C6 1.383(12) . ?
C1 Cl7 1.740(7) . ?
C2 C3 1.385(9) . ?
C3 C4 1.372(10) . ?
C3 N2 1.487(9) . ?
C4 C5 1.364(11) . ?
C5 C6 1.377(12) . ?
C7 N2 1.500(7) . ?
N1 C10 1.44(2) . ?
N1 C9 1.5200(10) . ?
N1 C8 1.5199(10) . ?
N1' C10 1.526(17) . ?
N1' C9' 1.5200(10) . ?
N1' C8' 1.5199(10) . ?
C10 C16 1.369(8) . ?
C10 C11 1.377(8) . ?
C11 C12 1.372(9) . ?
C12 C14 1.361(11) . ?
C12 Cl8 1.742(7) . ?
C14 C15 1.371(12) . ?
C15 C16 1.381(10) . ?
Cl1 Bi1 2.9094(13) 4_565 ?
Cl2 Bi1 2.9600(14) 4_565 ?
Cl5 Bi1 2.8726(12) 4_565 ?
N2 C7 1.500(7) 4_565 ?
