A novel viologen-based hybrid crystalline material for photochromic glass films, information storage and anti-counterfeiting.
Yu, Yang-Tao; Li, Shu-Hao; Li, Zhuo-Yu; Zeng, Jian-Ge; Liu, Chun-Jie; Li, Li; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17565–17570; doi:10.1039/d4dt02513j

data_7717192
_publ_section_title
;
 A novel viologen-based hybrid crystalline material for photochromic glass
 films, information storage and anti-counterfeiting.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17565
_journal_page_last               17570
_journal_paper_doi               10.1039/d4dt02513j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C23 H18 Cd Cl N2 O7, H2 O'
_chemical_formula_sum            'C23 H20 Cd Cl N2 O8'
_chemical_formula_weight         600.26
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-27 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                71.233(2)
_cell_angle_beta                 79.299(3)
_cell_angle_gamma                74.139(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3601(9)
_cell_length_b                   11.2364(11)
_cell_length_c                   12.0547(12)
_cell_measurement_reflns_used    7791
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.628
_cell_measurement_theta_min      2.870
_cell_volume                     1270.7(2)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7768
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0495
_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/[\s^2^(Fo^2^)+(0.0926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4928
_reflns_number_total             5726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02513j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7717192.cif.'
_cod_database_code               7717192
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.823
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Rotating group:
 O4(H4A,H4B)
2.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8A), C11(H11), C12(H12), C14(H14), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_shelx_res_checksum              29580
_shelx_fab_checksum              97508
_olex2_submission_special_instructions 'No special instructions were received'