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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/7/71/12/7711295.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_7711295
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                94.064(5)
_cell_angle_beta                 94.901(4)
_cell_angle_gamma                110.014(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5849(13)
_cell_length_b                   7.7567(16)
_cell_length_c                   21.082(4)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    365(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.88
_cell_volume                     1154.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      365(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.1143
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36542
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    1.269
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0462
_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)+(0.0458P)²+0.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3259
_reflns_number_total             5302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02148j2.cif
_cod_data_source_block           mo_LJ_20210729_9_365K_0m_a
_cod_database_code               7711295
_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 0.7371(5) -0.0587(5) -0.00210(18) 0.0701(9) Uani 1 1 d . . . . .
Cl1 Cl 0.6841(2) -0.28727(16) -0.02997(7) 0.1123(4) Uani 1 1 d . . . . .
Mn1 Mn 0.21170(7) 0.75031(7) 0.24302(2) 0.05902(17) Uani 1 1 d . . . . .
C2 C 0.7771(5) -0.0037(5) 0.06333(17) 0.0711(9) Uani 1 1 d . . . . .
H2 H 0.7760 -0.0884 0.0925 0.085 Uiso 1 1 calc R U . . .
Cl2 Cl 1.12455(14) 0.73989(15) 0.54640(5) 0.0841(3) Uani 1 1 d . . . . .
C3 C 0.8183(5) 0.1797(5) 0.08350(16) 0.0642(8) Uani 1 1 d . . . . .
Cl3 Cl 0.16973(14) 0.57449(15) 0.33285(4) 0.0807(3) Uani 1 1 d . . . . .
C4 C 0.8179(6) 0.3058(5) 0.04185(18) 0.0777(10) Uani 1 1 d . . . . .
H4 H 0.8423 0.4284 0.0568 0.093 Uiso 1 1 calc R U . . .
Cl4 Cl 0.40874(15) 0.66095(16) 0.17880(4) 0.0862(3) Uani 1 1 d . . . . .
C5 C 0.7810(6) 0.2488(6) -0.0224(2) 0.0881(12) Uani 1 1 d . . . . .
H5 H 0.7835 0.3344 -0.0514 0.106 Uiso 1 1 calc R U . . .
Cl5 Cl -0.08163(13) 0.67591(13) 0.17981(4) 0.0745(3) Uani 1 1 d . . . . .
C6 C 0.7404(6) 0.0678(6) -0.04463(18) 0.0790(10) Uani 1 1 d . . . . .
H6 H 0.7152 0.0308 -0.0884 0.095 Uiso 1 1 calc R U . . .
Cl6 Cl 0.34000(19) 1.05594(15) 0.28824(6) 0.1143(4) Uani 1 1 d . . . . .
N1 N 0.8627(16) 0.241(2) 0.1547(7) 0.098(7) Uani 0.5 1 d D . P A 1
H1A H 0.8935 0.3747 0.1571 0.118 Uiso 0.5 1 calc R U P A 1
C7 C 1.0475(19) 0.221(3) 0.1806(13) 0.080(5) Uani 0.5 1 d D . P A 1
H7A H 1.0733 0.2607 0.2257 0.119 Uiso 0.5 1 calc R U P A 1
H7B H 1.0377 0.0947 0.1734 0.119 Uiso 0.5 1 calc R U P A 1
H7C H 1.1482 0.2966 0.1590 0.119 Uiso 0.5 1 calc R U P A 1
C8 C 0.672(2) 0.173(5) 0.1804(11) 0.120(9) Uani 0.5 1 d D . P A 1
H8A H 0.6889 0.2068 0.2257 0.181 Uiso 0.5 1 calc R U P A 1
H8B H 0.5899 0.2280 0.1599 0.181 Uiso 0.5 1 calc R U P A 1
H8C H 0.6176 0.0411 0.1716 0.181 Uiso 0.5 1 calc R U P A 1
N1' N 0.8622(15) 0.2498(10) 0.1501(6) 0.064(5) Uani 0.5 1 d D . P A 2
H1'A H 0.9160 0.3848 0.1533 0.076 Uiso 0.5 1 calc R U P A 2
C7' C 0.999(2) 0.181(3) 0.1886(12) 0.091(5) Uani 0.5 1 d D . P A 2
H7'A H 1.0195 0.2351 0.2323 0.136 Uiso 0.5 1 calc R U P A 2
H7'B H 0.9463 0.0492 0.1872 0.136 Uiso 0.5 1 calc R U P A 2
H7'C H 1.1167 0.2159 0.1708 0.136 Uiso 0.5 1 calc R U P A 2
C8' C 0.707(2) 0.196(4) 0.1936(10) 0.086(4) Uani 0.5 1 d D . P A 2
H8'A H 0.7564 0.2525 0.2364 0.129 Uiso 0.5 1 calc R U P A 2
H8'B H 0.6061 0.2364 0.1783 0.129 Uiso 0.5 1 calc R U P A 2
H8'C H 0.6588 0.0640 0.1936 0.129 Uiso 0.5 1 calc R U P A 2
C9 C 0.9079(4) 0.7494(4) 0.51580(15) 0.0586(8) Uani 1 1 d . . . . .
C10 C 0.7925(5) 0.7865(5) 0.55697(16) 0.0698(9) Uani 1 1 d . . . . .
H10 H 0.8285 0.8062 0.6009 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6217(5) 0.7942(6) 0.53203(17) 0.0793(10) Uani 1 1 d . . . . .
H11 H 0.5429 0.8211 0.5596 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5651(5) 0.7625(5) 0.46673(17) 0.0711(9) Uani 1 1 d . . . . .
H12 H 0.4492 0.7665 0.4501 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6855(4) 0.7251(4) 0.42722(14) 0.0565(7) Uani 1 1 d . . . . .
C14 C 0.8589(4) 0.7191(4) 0.45023(14) 0.0574(7) Uani 1 1 d . . . . .
H14 H 0.9395 0.6956 0.4227 0.069 Uiso 1 1 calc R U . . .
N2 N 0.626(3) 0.6838(14) 0.3526(10) 0.054(3) Uani 0.5 1 d D . P B 1
H2A H 0.4942 0.6783 0.3484 0.064 Uiso 0.5 1 calc R U P B 1
C15 C 0.608(3) 0.4883(15) 0.3289(11) 0.075(4) Uani 0.5 1 d D . P B 1
H15A H 0.5406 0.4046 0.3573 0.112 Uiso 0.5 1 calc R U P B 1
H15B H 0.5407 0.4553 0.2867 0.112 Uiso 0.5 1 calc R U P B 1
H15C H 0.7318 0.4814 0.3279 0.112 Uiso 0.5 1 calc R U P B 1
C16 C 0.724(3) 0.852(2) 0.3193(10) 0.074(5) Uani 0.5 1 d D . P B 1
H16A H 0.7183 0.9607 0.3426 0.111 Uiso 0.5 1 calc R U P B 1
H16B H 0.8542 0.8644 0.3177 0.111 Uiso 0.5 1 calc R U P B 1
H16C H 0.6630 0.8383 0.2765 0.111 Uiso 0.5 1 calc R U P B 1
N2' N 0.631(3) 0.7074(15) 0.3613(11) 0.057(4) Uani 0.5 1 d D . P B 2
H2'A H 0.5038 0.7114 0.3528 0.069 Uiso 0.5 1 calc R U P B 2
C15' C 0.646(2) 0.5377(16) 0.3248(9) 0.057(3) Uani 0.5 1 d D . P B 2
H15D H 0.6068 0.5350 0.2802 0.085 Uiso 0.5 1 calc R U P B 2
H15E H 0.7746 0.5422 0.3304 0.085 Uiso 0.5 1 calc R U P B 2
H15F H 0.5662 0.4287 0.3409 0.085 Uiso 0.5 1 calc R U P B 2
C16' C 0.768(3) 0.850(2) 0.3288(10) 0.077(5) Uani 0.5 1 d D . P B 2
H16D H 0.7256 0.8333 0.2838 0.116 Uiso 0.5 1 calc R U P B 2
H16E H 0.7759 0.9706 0.3463 0.116 Uiso 0.5 1 calc R U P B 2
H16F H 0.8900 0.8388 0.3352 0.116 Uiso 0.5 1 calc R U P B 2
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 120.4(3) . . ?
C6 C1 Cl1 119.8(3) . . ?
C2 C1 Cl1 119.8(3) . . ?
Cl6 Mn1 Cl4 113.79(5) . . ?
Cl6 Mn1 Cl5 114.21(5) . . ?
Cl4 Mn1 Cl5 106.44(4) . . ?
Cl6 Mn1 Cl3 104.38(5) . . ?
Cl4 Mn1 Cl3 108.66(4) . . ?
Cl5 Mn1 Cl3 109.22(4) . . ?
C3 C2 C1 117.9(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 N1' 115.8(4) . . ?
C2 C3 N1' 122.0(4) . . ?
C4 C3 N1 119.6(6) . . ?
C2 C3 N1 118.2(6) . . ?
C3 C4 C5 118.8(4) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C1 119.7(3) . . ?
C3 N1 C7 110.6(14) . . ?
C3 N1 C8 104.5(11) . . ?
C7 N1 C8 128.7(16) . . ?
C3 N1' C7' 115.4(13) . . ?
C3 N1' C8' 118.9(11) . . ?
C7' N1' C8' 96.5(14) . . ?
C10 C9 C14 122.3(3) . . ?
C10 C9 Cl2 119.3(3) . . ?
C14 C9 Cl2 118.4(2) . . ?
C9 C10 C11 118.7(3) . . ?
C10 C11 C12 121.2(3) . . ?
C13 C12 C11 118.0(3) . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 N2' 116.8(9) . . ?
C14 C13 N2' 120.5(9) . . ?
C12 C13 N2 120.0(9) . . ?
C14 C13 N2 117.5(9) . . ?
C13 C14 C9 117.3(3) . . ?
C15 N2 C16 124.0(14) . . ?
C15 N2 C13 111.1(15) . . ?
C16 N2 C13 110.4(14) . . ?
C13 N2' C16' 112.1(17) . . ?
C13 N2' C15' 114.2(17) . . ?
C16' N2' C15' 98.1(13) . . ?
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 1.371(5) . ?
C1 C2 1.390(5) . ?
C1 Cl1 1.725(4) . ?
Mn1 Cl6 2.3277(12) . ?
Mn1 Cl4 2.3386(11) . ?
Mn1 Cl5 2.3589(10) . ?
Mn1 Cl3 2.3916(10) . ?
C2 C3 1.374(5) . ?
Cl2 C9 1.741(3) . ?
C3 C4 1.361(5) . ?
C3 N1' 1.438(13) . ?
C3 N1 1.515(14) . ?
C4 C5 1.369(5) . ?
C5 C6 1.368(6) . ?
N1 C7 1.5197(11) . ?
N1 C8 1.5197(11) . ?
N1' C7' 1.5197(10) . ?
N1' C8' 1.5197(11) . ?
C9 C10 1.367(5) . ?
C9 C14 1.382(4) . ?
C10 C11 1.378(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.374(4) . ?
C13 C14 1.380(4) . ?
C13 N2' 1.40(3) . ?
C13 N2 1.58(2) . ?
N2 C15 1.5197(11) . ?
N2 C16 1.5200(11) . ?
N2' C16' 1.488(13) . ?
N2' C15' 1.5198(11) . ?
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
C16' H16E Cl2 0.96 2.92 3.79(2) 150.7 2_776
C15' H15F Cl6 0.96 2.89 3.647(12) 136.3 1_545
C15' H15E Cl3 0.96 2.92 3.871(18) 173.2 1_655
C15' H15D Cl4 0.96 2.92 3.779(19) 149.5 .
N2' H2'A Cl3 0.98 2.37 3.28(2) 153.5 .
C16 H16C Cl4 0.96 2.64 3.53(2) 154.2 .
C15 H15A Cl6 0.96 2.83 3.278(12) 109.6 1_545
N2 H2A Cl3 0.98 2.30 3.25(3) 163.2 .
C7' H7'B Cl5 0.96 2.82 3.74(2) 161.0 1_645
N1' H1'A Cl5 0.98 2.28 3.193(8) 154.4 1_655
C8 H8C Cl4 0.96 2.85 3.78(3) 163.4 1_545
C8 H8A Cl6 0.96 2.97 3.472(15) 114.1 1_545
C7 H7C Cl4 0.96 2.82 3.574(16) 136.4 1_655
N1 H1A Cl5 0.98 2.29 3.253(15) 166.9 1_655
