#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:45:07 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129113.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_7129113
loop_
_publ_author_name
'Pan, Qiu-Yue'
'Sun, Meng-En'
'Zhang, Chong'
'Li, Lin-Ke'
'Liu, Hua-Li'
'Li, Kai-Jie'
'Li, Hai-Yang'
'Zang, Shuang-Quan'
_publ_section_title
;
 A multi-responsive indium-viologen hybrid with ultrafast-response
 photochromism and electrochromism.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11394
_journal_page_last               11397
_journal_paper_doi               10.1039/d1cc05070b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Cl6 In, Cl, 2(C13 H16 N2 O2)'
_chemical_formula_sum            'C26 H32 Cl7 In N4 O4'
_chemical_formula_weight         827.52
_chemical_name_systematic        In-zijing
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4085(4)
_cell_length_b                   14.0475(6)
_cell_length_c                   10.6955(4)
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.33
_cell_volume                     1676.56(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0126
_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       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            75367
_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         27.500
_diffrn_reflns_theta_min         2.331
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0720
_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)+(0.0338P)²+14.4438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3574
_reflns_number_total             3838
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05070b2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 7129113.cif.'
_cod_database_code               7129113
_shelx_shelxl_version_number     2016/4
_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_max   0.974
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: Cl4(0.5) H12A(0.5) H12(0.5) O1A(0.5) H1AA(0.5) O1B(0.5) H1B(0.5)
3.a Ternary CH refined with riding coordinates:
 C12(H12A), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C7(H7), C2(H2), C10(H10), C4(H4), C9(H9), C5(H5), C1(H1A)
3.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1AA), O1B(H1B), O2(H2A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.000000 0.000000 0.500000 0.0392(2) Uani 1 2 d S T P . .
Cl1 Cl 0.94750(18) 0.15292(14) 0.38108(18) 0.0453(4) Uani 1 1 d . . . . .
Cl2 Cl 0.98488(19) -0.09397(14) 0.29265(18) 0.0479(5) Uani 1 1 d . . . . .
Cl3 Cl 0.78168(19) -0.02889(16) 0.4898(3) 0.0630(6) Uani 1 1 d . . . . .
Cl4 Cl 0.4265(4) 0.2799(4) 0.8101(4) 0.0576(11) Uani 0.5 1 d . . . A 1
N2 N 0.7250(6) 0.2933(5) 0.6373(6) 0.0418(14) Uani 1 1 d . . . . .
N1 N 0.8399(7) 0.7359(6) 0.3972(8) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.857768 0.791133 0.372048 0.076 Uiso 1 1 calc R . . . .
C8 C 0.8033(7) 0.2993(6) 0.5608(8) 0.0458(18) Uani 1 1 d . . . . .
H8 H 0.843642 0.245160 0.542605 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7891(6) 0.5603(5) 0.4823(7) 0.0381(15) Uani 1 1 d . . . . .
C7 C 0.8242(7) 0.3849(6) 0.5091(8) 0.0427(17) Uani 1 1 d . . . . .
H7 H 0.879054 0.388230 0.455952 0.051 Uiso 1 1 calc R . . . .
C6 C 0.7661(6) 0.4666(5) 0.5338(7) 0.0365(15) Uani 1 1 d . . . . .
C2 C 0.8459(8) 0.5700(7) 0.3796(9) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.866578 0.516395 0.337850 0.067 Uiso 1 1 calc R . . . .
C10 C 0.6826(9) 0.4567(6) 0.6126(9) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.638839 0.509161 0.629759 0.065 Uiso 1 1 calc R . . . .
C4 C 0.7555(8) 0.6440(6) 0.5364(8) 0.0485(19) Uani 1 1 d . . . . .
H4 H 0.714912 0.640325 0.603184 0.058 Uiso 1 1 calc R . . . .
C12 C 0.5897(8) 0.1540(6) 0.6104(8) 0.0491(19) Uani 1 1 d . . . . .
H12A H 0.523162 0.198920 0.605532 0.059 Uiso 0.5 1 calc R . . B 2
H12 H 0.605831 0.137469 0.526614 0.059 Uiso 0.5 1 calc R . . C 1
C11 C 0.7009(8) 0.2002(6) 0.6925(8) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.688547 0.209415 0.778743 0.062 Uiso 1 1 calc R . . . .
H11B H 0.769429 0.158539 0.696768 0.062 Uiso 1 1 calc R . . . .
C9 C 0.6656(9) 0.3707(7) 0.6638(9) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.611971 0.365309 0.718029 0.069 Uiso 1 1 calc R . . . .
C5 C 0.7817(9) 0.7311(7) 0.4925(10) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.758976 0.786489 0.528845 0.072 Uiso 1 1 calc R . . . .
C1 C 0.8713(9) 0.6610(8) 0.3400(10) 0.066(3) Uani 1 1 d . . . . .
H1A H 0.910717 0.668236 0.272732 0.079 Uiso 1 1 calc R . . . .
O1A O 0.6063(11) 0.1377(9) 0.4780(11) 0.051(3) Uani 0.5 1 d . . . D 2
H1AA H 0.547503 0.157492 0.427000 0.077 Uiso 0.5 1 calc GR . . D 2
O1B O 0.4965(11) 0.2164(10) 0.5954(12) 0.057(3) Uani 0.5 1 d . . . D 1
H1B H 0.467475 0.222881 0.519048 0.085 Uiso 0.5 1 calc GR . . D 1
O2 O 0.5425(10) 0.0808(9) 0.7992(9) 0.120(4) Uani 1 1 d . . . . .
H2A H 0.486124 0.117341 0.797592 0.180 Uiso 1 1 calc GR . . . .
C13 C 0.5581(10) 0.0654(8) 0.6755(11) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.484872 0.038887 0.625165 0.088 Uiso 1 1 calc R . . . .
H13B H 0.621251 0.018802 0.677897 0.088 Uiso 1 1 calc R . . . .
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'
O O 0.0106 0.0060 '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
Cl1 In1 Cl1 180.0 . 3_756 ?
Cl1 In1 Cl2 92.09(6) 3_756 3_756 ?
Cl1 In1 Cl2 87.91(6) 3_756 . ?
Cl1 In1 Cl2 87.91(6) . 3_756 ?
Cl1 In1 Cl2 92.09(6) . . ?
Cl2 In1 Cl2 180.0 . 3_756 ?
Cl3 In1 Cl1 89.22(7) 3_756 3_756 ?
Cl3 In1 Cl1 89.22(7) . . ?
Cl3 In1 Cl1 90.78(7) . 3_756 ?
O1Ab C12 H12A 107.4 . . ?
O1Ba C12 H12 109.6 . . ?
O1Ab C12 C11 111.0(8) . . ?
Cl3 In1 Cl1 90.78(7) 3_756 . ?
Cl3 In1 Cl2 89.52(8) 3_756 3_756 ?
Cl3 In1 Cl2 90.47(8) 3_756 . ?
O1Ba C12 C11 109.3(9) . . ?
Cl3 In1 Cl2 89.52(8) . . ?
O1Ba C12 C13 109.3(9) . . ?
O1Ab C12 C13 113.8(9) . . ?
Cl3 In1 Cl2 90.48(8) . 3_756 ?
Cl3 In1 Cl3 180.0 . 3_756 ?
C8 N2 C11 120.2(7) . . ?
C8 N2 C9 120.7(7) . . ?
C9 N2 C11 119.1(7) . . ?
C5 N1 H1 118.3 . . ?
C1 N1 H1 118.3 . . ?
C1 N1 C5 123.3(9) . . ?
N2 C8 H8 120.0 . . ?
N2 C8 C7 120.0(7) . . ?
C7 C8 H8 120.0 . . ?
C2 C3 C6 122.0(7) . . ?
C2 C3 C4 117.2(8) . . ?
C4 C3 C6 120.8(6) . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C6 121.6(7) . . ?
C6 C7 H7 119.2 . . ?
C7 C6 C3 122.9(6) . . ?
C7 C6 C10 116.5(7) . . ?
C10 C6 C3 120.6(7) . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(9) . . ?
C1 C2 H2 120.4 . . ?
C6 C10 H10 119.9 . . ?
C9 C10 C6 120.2(8) . . ?
C12 O1Ab H1AA 109.5 . . ?
C12 O1Ba H1B 109.5 . . ?
C9 C10 H10 119.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C11 C12 H12A 107.4 . . ?
C11 C12 H12 109.6 . . ?
C13 C12 H12A 107.4 . . ?
C13 C12 H12 109.6 . . ?
C13 C12 C11 109.5(8) . . ?
N2 C11 C12 110.2(6) . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N2 C9 C10 121.0(8) . . ?
N2 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
N1 C5 C4 119.3(9) . . ?
N1 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C1 C2 120.1(9) . . ?
N1 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C13 O2 H2A 109.5 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
O2 C13 C12 113.7(10) . . ?
O2 C13 H13A 108.8 . . ?
O2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
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 Cl1 2.5048(18) . ?
In1 Cl1 2.5048(18) 3_756 ?
In1 Cl2 2.556(2) 3_756 ?
In1 Cl2 2.556(2) . ?
In1 Cl3 2.504(2) 3_756 ?
In1 Cl3 2.503(2) . ?
O1Ab H1AA 0.8200 . ?
O1Ba H1B 0.8200 . ?
N2 C8 1.334(10) . ?
N2 C11 1.485(10) . ?
N2 C9 1.342(11) . ?
N1 H1 0.8600 . ?
N1 C5 1.329(13) . ?
N1 C1 1.304(14) . ?
C8 H8 0.9300 . ?
C8 C7 1.365(11) . ?
C3 C6 1.472(10) . ?
C3 C2 1.393(10) . ?
C3 C4 1.399(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(10) . ?
C6 C10 1.404(10) . ?
C2 H2 0.9300 . ?
C2 C1 1.396(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.356(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(12) . ?
C12 H12A 0.9800 . ?
C12 H12 0.9800 . ?
C12 C11 1.528(12) . ?
C12 O1A 1.485(14) . ?
C12 O1B 1.361(15) . ?
C12 C13 1.506(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C1 H1A 0.9300 . ?
O2 H2A 0.8200 . ?
O2 C13 1.388(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
