Tunable photo/thermochromic properties of Cd(II)-viologen coordination polymers modulated by coordination modes for flexible imaging films and anti-counterfeiting.
Huang, Li; Li, Xiao-Nan; Shen, Yuan; Hua, Yang; Song, Run-Hong; Cui, Wen-Bo; Li, Zi-Yi; Zhang, Hong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8803–8811; doi:10.1039/d4dt00764f

data_7715907
_publ_section_title
;
 Tunable photo/thermochromic properties of Cd(II)-viologen coordination
 polymers modulated by coordination modes for flexible imaging films and
 anti-counterfeiting.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8803
_journal_page_last               8811
_journal_paper_doi               10.1039/d4dt00764f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C25 H18 Cd N2 O7, C3 H7 N O, C6 H5 Cl N2 O4'
_chemical_formula_sum            'C34 H30 Cd Cl N5 O12'
_chemical_formula_weight         848.48
_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   mixed
_audit_creation_date             2024-03-28
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-28 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.224(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6920(4)
_cell_length_b                   18.1108(5)
_cell_length_c                   18.0526(7)
_cell_measurement_reflns_used    12763
_cell_measurement_temperature    100.7
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     3367.0(2)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.7
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20756
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.337
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     1180
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0440P)^2^+11.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6314
_reflns_number_total             7852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00764f2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7715906--7715907.cif.'
_cod_database_code               7715907
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.896
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{C28, C26B}
{C26, C28B}
3. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.01
 N5B-O9
 1.25 with sigma of 0.01
 H1WA-H1WB
 1.39 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O8 \\sim O9 \\sim O10 \\sim O11 \\sim N5B \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim N4B \\sim Cl1B \\sim O8B \\sim O9B \\sim O10B
\\sim O11B \\sim N5 \\sim C5 \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim
C35B \\sim N4: within 3.8A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 3.8A
Uanis(O7) = Uanis(O7B)
Uanis(C28) = Uanis(C26B)
Uanis(C26) = Uanis(C28B)
5. Others
 Sof(O8B)=Sof(O9B)=Sof(H9B)=Sof(O10B)=Sof(H10B)=Sof(O11B)=Sof(N5)=Sof(C5)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(H35B)=Sof(N4)=Sof(Cl1)=1-FVAR(1)
 Sof(O8)=Sof(O9)=Sof(H9A)=Sof(O10)=Sof(H10A)=Sof(O11)=Sof(N5B)=Sof(C30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(N4B)=Sof(Cl1B)=FVAR(1)
 Sof(O7B)=Sof(C26B)=Sof(H26B)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(O7)=Sof(C26)=Sof(H26)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C29(H29), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C26B(H26B), C31(H31), C33(H33), C34(H34), C31B(H31B), C34B(H34B), C35B(H35B)
6.b Fitted hexagon refined as free rotating group:
 C30(C31,C32,C33,C34,C35), C5(C31B,C32B,C33B,C34B,C35B)
6.c Tetrahedral OH refined with riding coordinates:
 O9(H9A), O10(H10A), O9B(H9B), O10B(H10B)
6.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C28B(H28D,H28E,H28F)
;
_olex2_submission_special_instructions 'No special instructions were received'