A multi-responsive indium-viologen hybrid with ultrafast-response photochromism and electrochromism.
Pan, Qiu-Yue; Sun, Meng-En; Zhang, Chong; Li, Lin-Ke; Liu, Hua-Li; Li, Kai-Jie; Li, Hai-Yang; Zang, Shuang-Quan; Chemical communications (Cambridge, England) 57 (2021) 11394–11397; doi:10.1039/d1cc05070b

data_7129113
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0338P)^2^+14.4438P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              53794
_shelx_hkl_checksum              19651
_olex2_submission_special_instructions 'No special instructions were received'