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#$Date: 2021-10-20 02:22:44 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708593.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_7708593
loop_
_publ_author_name
'Jin, Jian-Ce'
'Zhuang, Ting-Hui'
'Lin, Yang-Peng'
'Lin, Bing-Ye'
'Jiang, Jiang'
'Du, Kezhao'
'Huang, Xiao-ying'
_publ_section_title
;
 Ionic Indium (III) Chloride Hybrids Incorporating
 2,2’-bipyrimidine Ligand: Studies on Photoluminescence and
 Structural Transformation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03264J
_journal_year                    2021
_chemical_formula_sum            'C26 H34 Cl8 In2 N6'
_chemical_formula_weight         943.83
_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-2018/3
_audit_update_record
;
2021-07-31 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                64.232(9)
_cell_angle_beta                 73.673(8)
_cell_angle_gamma                83.411(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5386(6)
_cell_length_b                   10.7576(8)
_cell_length_c                   11.5924(14)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.0400
_cell_measurement_theta_min      3.1760
_cell_volume                     920.23(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.358
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50735
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3405
_reflns_number_total             5010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03264j2.cif
_cod_data_source_block           ck
_cod_original_cell_volume        920.23(16)
_cod_database_code               7708593
_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_min   0.562
_shelx_estimated_absorpt_t_max   0.768
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
In1 In 0.23359(3) 0.74926(3) 0.58182(3) 0.03602(13) Uani 1 1 d . . . . .
Cl1 Cl 0.46268(14) 0.73100(14) 0.67399(13) 0.0497(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39243(15) 0.85486(14) 0.35073(13) 0.0513(3) Uani 1 1 d . . . . .
Cl3 Cl 0.21360(17) 0.52137(12) 0.58635(14) 0.0541(3) Uani 1 1 d . . . . .
Cl4 Cl 0.03066(16) 0.68616(15) 0.79729(13) 0.0565(3) Uani 1 1 d . . . . .
N1 N 0.0069(4) 0.8364(4) 0.4915(4) 0.0353(8) Uani 1 1 d . . . . .
N2 N -0.1747(4) 1.0227(4) 0.4357(4) 0.0357(8) Uani 1 1 d . . . . .
C1 C -0.0764(5) 0.7695(5) 0.4533(5) 0.0412(11) Uani 1 1 d . . . . .
H1 H -0.042035 0.682344 0.458718 0.049 Uiso 1 1 calc R U . . .
C2 C -0.2094(5) 0.8246(5) 0.4068(5) 0.0431(11) Uani 1 1 d . . . . .
H2 H -0.266472 0.776640 0.381121 0.052 Uiso 1 1 calc R U . . .
C3 C -0.2566(5) 0.9537(5) 0.3993(5) 0.0407(11) Uani 1 1 d . . . . .
H3 H -0.347540 0.993770 0.368154 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0464(5) 0.9618(4) 0.4798(4) 0.0298(9) Uani 1 1 d . . . . .
N3 N 0.4853(5) 0.3653(4) 0.8970(4) 0.0488(10) Uani 1 1 d . . . . .
C5 C 0.5817(7) 0.4036(5) 0.7744(5) 0.0515(13) Uani 1 1 d . . . . .
H5 H 0.537978 0.418423 0.704534 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7459(7) 0.4208(6) 0.7521(6) 0.0637(15) Uani 1 1 d . . . . .
H6 H 0.813459 0.445960 0.666891 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8112(7) 0.4018(6) 0.8524(7) 0.0668(16) Uani 1 1 d . . . . .
H7 H 0.922021 0.416385 0.836698 0.080 Uiso 1 1 calc R U . . .
C8 C 0.7095(8) 0.3605(7) 0.9778(7) 0.0712(17) Uani 1 1 d . . . . .
H8 H 0.751271 0.344640 1.048916 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5492(7) 0.3430(6) 0.9976(6) 0.0589(14) Uani 1 1 d . . . . .
H9 H 0.481031 0.314814 1.082968 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3054(7) 0.3491(8) 0.9205(7) 0.0778(19) Uani 1 1 d . . . . .
H10A H 0.249738 0.354203 1.003615 0.093 Uiso 1 1 calc R U . . .
H10B H 0.268670 0.426047 0.850508 0.093 Uiso 1 1 calc R U . . .
C11 C 0.2573(9) 0.2228(9) 0.9251(8) 0.103(3) Uani 1 1 d . . . . .
H11A H 0.140901 0.224852 0.933275 0.123 Uiso 1 1 calc R U . . .
H11B H 0.313053 0.216473 0.842532 0.123 Uiso 1 1 calc R U . . .
C12 C 0.2919(11) 0.1092(9) 1.0278(10) 0.121(3) Uani 1 1 d . . . . .
H12A H 0.255277 0.123651 1.108163 0.146 Uiso 1 1 calc R U . . .
H12B H 0.409132 0.096324 1.010417 0.146 Uiso 1 1 calc R U . . .
C13 C 0.2044(14) -0.0300(10) 1.0504(13) 0.186(6) Uani 1 1 d . . . . .
H13A H 0.247780 -0.049368 0.974135 0.278 Uiso 1 1 calc R U . . .
H13B H 0.088897 -0.015879 1.063072 0.278 Uiso 1 1 calc R U . . .
H13C H 0.225309 -0.106389 1.127401 0.278 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'
In In -0.7276 1.3100 '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
N1 In1 N2 69.77(11) . 2_576 ?
N1 In1 Cl1 162.00(9) . . ?
N2 In1 Cl1 92.24(9) 2_576 . ?
N1 In1 Cl2 84.17(10) . . ?
N2 In1 Cl2 86.96(10) 2_576 . ?
Cl1 In1 Cl2 95.00(4) . . ?
N1 In1 Cl3 93.33(9) . . ?
N2 In1 Cl3 162.72(9) 2_576 . ?
Cl1 In1 Cl3 104.64(4) . . ?
Cl2 In1 Cl3 95.08(5) . . ?
N1 In1 Cl4 84.63(10) . . ?
N2 In1 Cl4 82.93(10) 2_576 . ?
Cl1 In1 Cl4 93.60(5) . . ?
Cl2 In1 Cl4 166.97(5) . . ?
Cl3 In1 Cl4 92.19(5) . . ?
C4 N1 C1 116.4(4) . . ?
C4 N1 In1 117.9(3) . . ?
C1 N1 In1 125.7(3) . . ?
C4 N2 C3 117.4(4) . . ?
C4 N2 In1 117.4(3) . 2_576 ?
C3 N2 In1 125.2(3) . 2_576 ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
N2 C3 C2 121.4(4) . . ?
N2 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N2 C4 N1 125.2(3) . . ?
N2 C4 C4 117.9(4) . 2_576 ?
N1 C4 C4 116.9(4) . 2_576 ?
C5 N3 C9 120.0(5) . . ?
C5 N3 C10 119.3(5) . . ?
C9 N3 C10 120.7(5) . . ?
N3 C5 C6 119.5(5) . . ?
N3 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.0(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 118.2(6) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N3 C9 C8 121.4(6) . . ?
N3 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 N3 115.0(6) . . ?
C11 C10 H10A 108.5 . . ?
N3 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
N3 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 112.6(8) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.0(8) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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
In1 N1 2.365(3) . ?
In1 N2 2.378(4) 2_576 ?
In1 Cl1 2.4313(11) . ?
In1 Cl2 2.4436(13) . ?
In1 Cl3 2.4537(12) . ?
In1 Cl4 2.4626(14) . ?
N1 C4 1.335(5) . ?
N1 C1 1.339(5) . ?
N2 C4 1.323(5) . ?
N2 C3 1.332(5) . ?
C1 C2 1.357(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C4 1.488(7) 2_576 ?
N3 C5 1.334(6) . ?
N3 C9 1.341(6) . ?
N3 C10 1.500(7) . ?
C5 C6 1.371(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.355(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.344(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.438(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.360(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.635(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
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
_geom_hbond_publ_flag
C1 H1 Cl3 0.93 2.94 3.562(5) 125.1 . yes
C3 H3 Cl1 0.93 2.88 3.506(5) 125.4 2_576 yes
C3 H3 Cl2 0.93 2.91 3.554(4) 127.3 1_455 yes
C6 H6 Cl3 0.93 2.87 3.615(7) 137.5 2_666 yes
C8 H8 Cl4 0.93 2.82 3.719(6) 162.2 2_667 yes
C9 H9 Cl1 0.93 2.81 3.507(6) 132.4 2_667 yes
C10 H10A Cl4 0.97 2.74 3.602(7) 148.4 2_567 yes
C10 H10B Cl3 0.97 2.94 3.766(7) 144.2 . yes
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
C4 N1 C1 C2 -1.0(7) . . . . ?
In1 N1 C1 C2 177.5(4) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
C4 N2 C3 C2 -0.2(7) . . . . ?
In1 N2 C3 C2 176.8(3) 2_576 . . . ?
C1 C2 C3 N2 0.2(8) . . . . ?
C3 N2 C4 N1 -0.5(7) . . . . ?
In1 N2 C4 N1 -177.7(3) 2_576 . . . ?
C3 N2 C4 C4 179.8(5) . . . 2_576 ?
In1 N2 C4 C4 2.5(6) 2_576 . . 2_576 ?
C1 N1 C4 N2 1.0(7) . . . . ?
In1 N1 C4 N2 -177.5(3) . . . . ?
C1 N1 C4 C4 -179.2(5) . . . 2_576 ?
In1 N1 C4 C4 2.2(6) . . . 2_576 ?
C9 N3 C5 C6 -0.5(7) . . . . ?
C10 N3 C5 C6 178.9(5) . . . . ?
N3 C5 C6 C7 -1.1(8) . . . . ?
C5 C6 C7 C8 2.0(9) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C5 N3 C9 C8 1.1(8) . . . . ?
C10 N3 C9 C8 -178.3(6) . . . . ?
C7 C8 C9 N3 -0.1(9) . . . . ?
C5 N3 C10 C11 78.6(8) . . . . ?
C9 N3 C10 C11 -102.0(7) . . . . ?
N3 C10 C11 C12 63.4(10) . . . . ?
C10 C11 C12 C13 168.3(8) . . . . ?
