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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/7/71/12/7711293.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_7711293
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            'C16 H20 Cl6 Mn N2'
_chemical_formula_weight         507.98
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.96
_cell_angle_beta                 94.56
_cell_angle_gamma                109.76
_cell_formula_units_Z            2
_cell_length_a                   7.530
_cell_length_b                   7.699
_cell_length_c                   20.946
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.90
_cell_volume                     1133.220
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39393
_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         27.512
_diffrn_reflns_theta_min         1.961
_exptl_absorpt_coefficient_mu    1.293
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0311
_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)+(0.0277P)²+0.4707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4154
_reflns_number_total             5187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02148j2.cif
_cod_data_source_block           mo_LJ_2021_0729_9_273K_0m_a
_cod_original_cell_volume        1133.2
_cod_database_code               7711293
_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, -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
C1 C 0.7372(3) -0.0589(3) -0.00259(10) 0.0462(5) Uani 1 1 d . . . . .
C2 C 0.7388(3) 0.0672(3) -0.04663(11) 0.0532(5) Uani 1 1 d . . . . .
H2 H 0.7140 0.0288 -0.0905 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7774(4) 0.2500(3) -0.02480(11) 0.0594(6) Uani 1 1 d . . . . .
H3 H 0.7769 0.3353 -0.0541 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8170(3) 0.3086(3) 0.04022(10) 0.0500(5) Uani 1 1 d . . . . .
H4 H 0.8425 0.4323 0.0549 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8180(3) 0.1806(3) 0.08288(9) 0.0401(4) Uani 1 1 d . . . . .
C6 C 0.7771(3) -0.0054(3) 0.06284(10) 0.0454(5) Uani 1 1 d . . . . .
H6 H 0.7766 -0.0907 0.0922 0.054 Uiso 1 1 calc R U . . .
C7 C 1.0229(4) 0.2002(3) 0.18423(12) 0.0644(7) Uani 1 1 d . . . . .
H7A H 0.9864 0.0681 0.1846 0.097 Uiso 1 1 calc R U . . .
H7B H 1.0542 0.2584 0.2276 0.097 Uiso 1 1 calc R U . . .
H7C H 1.1313 0.2443 0.1608 0.097 Uiso 1 1 calc R U . . .
C8 C 0.6878(4) 0.1822(4) 0.18729(12) 0.0720(8) Uani 1 1 d . . . . .
H8A H 0.5935 0.2280 0.1689 0.108 Uiso 1 1 calc R U . . .
H8B H 0.7207 0.2284 0.2320 0.108 Uiso 1 1 calc R U . . .
H8C H 0.6382 0.0490 0.1833 0.108 Uiso 1 1 calc R U . . .
C9 C 0.6304(4) 0.5150(3) 0.32711(11) 0.0539(5) Uani 1 1 d . . . . .
H9A H 0.7580 0.5143 0.3314 0.081 Uiso 1 1 calc R U . . .
H9B H 0.5837 0.4991 0.2823 0.081 Uiso 1 1 calc R U . . .
H9C H 0.5511 0.4154 0.3483 0.081 Uiso 1 1 calc R U . . .
C10 C 0.7440(4) 0.8537(3) 0.32333(10) 0.0584(6) Uani 1 1 d . . . . .
H10A H 0.7292 0.9666 0.3401 0.088 Uiso 1 1 calc R U . . .
H10B H 0.7019 0.8302 0.2781 0.088 Uiso 1 1 calc R U . . .
H10C H 0.8753 0.8653 0.3301 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6857(3) 0.7266(3) 0.42763(9) 0.0384(4) Uani 1 1 d . . . . .
C12 C 0.5646(3) 0.7656(3) 0.46772(10) 0.0483(5) Uani 1 1 d . . . . .
H12 H 0.4477 0.7693 0.4512 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6221(3) 0.7994(3) 0.53357(10) 0.0534(5) Uani 1 1 d . . . . .
H13 H 0.5435 0.8287 0.5613 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7938(3) 0.7903(3) 0.55851(10) 0.0467(5) Uani 1 1 d . . . . .
H14 H 0.8302 0.8105 0.6026 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9102(3) 0.7506(3) 0.51651(9) 0.0397(4) Uani 1 1 d . . . . .
C16 C 0.8601(3) 0.7191(3) 0.45048(9) 0.0399(4) Uani 1 1 d . . . . .
H16 H 0.9406 0.6939 0.4227 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl -0.08331(7) 0.67218(7) 0.17973(3) 0.04837(13) Uani 1 1 d . . . . .
Cl2 Cl 0.41113(8) 0.65510(9) 0.17874(2) 0.05511(15) Uani 1 1 d . . . . .
Cl3 Cl 1.12758(8) 0.73917(8) 0.54662(3) 0.05560(15) Uani 1 1 d . . . . .
Cl4 Cl 0.17139(8) 0.57292(8) 0.33442(3) 0.05409(15) Uani 1 1 d . . . . .
Cl5 Cl 0.33778(10) 1.05658(8) 0.28698(3) 0.0725(2) Uani 1 1 d . . . . .
Cl6 Cl 0.68397(10) -0.29062(9) -0.03014(3) 0.07137(19) Uani 1 1 d . . . . .
Mn1 Mn 0.21193(4) 0.74749(4) 0.24289(2) 0.03972(9) Uani 1 1 d . . . . .
N1 N 0.8615(3) 0.2464(2) 0.15238(8) 0.0454(4) Uani 1 1 d . . . . .
H1A H 0.9022 0.3821 0.1555 0.055 Uiso 1 1 calc R U . . .
N2 N 0.6279(2) 0.6961(2) 0.35723(7) 0.0405(4) Uani 1 1 d . . . . .
H2A H 0.4963 0.6926 0.3509 0.049 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'
Mn Mn 0.3368 0.7283 '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
C6 C1 C2 121.73(19) . . ?
C6 C1 Cl6 119.10(17) . . ?
C2 C1 Cl6 119.17(17) . . ?
C3 C2 C1 119.2(2) . . ?
C2 C3 C4 120.7(2) . . ?
C5 C4 C3 118.8(2) . . ?
C4 C5 C6 122.21(19) . . ?
C4 C5 N1 117.93(17) . . ?
C6 C5 N1 119.85(17) . . ?
C1 C6 C5 117.31(19) . . ?
C12 C11 C16 122.50(18) . . ?
C12 C11 N2 118.43(17) . . ?
C16 C11 N2 119.05(17) . . ?
C11 C12 C13 118.15(19) . . ?
C14 C13 C12 121.2(2) . . ?
C15 C14 C13 118.54(18) . . ?
C14 C15 C16 122.21(18) . . ?
C14 C15 Cl3 119.47(15) . . ?
C16 C15 Cl3 118.32(15) . . ?
C11 C16 C15 117.38(18) . . ?
Cl5 Mn1 Cl2 114.16(3) . . ?
Cl5 Mn1 Cl1 113.70(3) . . ?
Cl2 Mn1 Cl1 106.65(2) . . ?
Cl5 Mn1 Cl4 104.41(3) . . ?
Cl2 Mn1 Cl4 108.31(2) . . ?
Cl1 Mn1 Cl4 109.47(2) . . ?
C5 N1 C7 113.19(17) . . ?
C5 N1 C8 111.68(17) . . ?
C7 N1 C8 111.90(19) . . ?
C11 N2 C10 111.68(15) . . ?
C11 N2 C9 113.16(15) . . ?
C10 N2 C9 110.73(17) . . ?
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
C1 C6 1.382(3) . ?
C1 C2 1.383(3) . ?
C1 Cl6 1.736(2) . ?
C2 C3 1.374(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.386(3) . ?
C5 N1 1.481(2) . ?
C7 N1 1.499(3) . ?
C8 N1 1.501(3) . ?
C9 N2 1.497(3) . ?
C10 N2 1.497(3) . ?
C11 C12 1.378(3) . ?
C11 C16 1.382(3) . ?
C11 N2 1.483(2) . ?
C12 C13 1.392(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.387(3) . ?
C15 Cl3 1.7396(19) . ?
Cl1 Mn1 2.3628(6) . ?
Cl2 Mn1 2.3390(6) . ?
Cl4 Mn1 2.3973(6) . ?
Cl5 Mn1 2.3338(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl4 0.98 2.29 3.2269(17) 159.4 .
N1 H1A Cl1 0.98 2.22 3.1665(17) 162.1 1_655
C16 H16 Cl4 0.93 2.94 3.871(2) 174.0 1_655
C10 H10B Cl2 0.96 2.80 3.654(2) 148.9 .
C9 H9C Cl5 0.96 2.84 3.472(2) 124.5 1_545
C9 H9B Cl2 0.96 2.97 3.795(2) 145.1 .
C9 H9A Cl4 0.96 2.98 3.934(3) 170.2 1_655
C8 H8C Cl2 0.96 2.93 3.868(3) 167.4 1_545
C7 H7A Cl1 0.96 2.91 3.862(2) 173.4 1_645
