Two Cd(ii)–viologen coordination polymers with wave-like layered structures used as multi-stimulus-responsive materials
Meng, Xin; Shen, Yuan; Hua, Yang; Bai, Yun-Ying; Yang, Yu-Fan; Zhang, Hong; CrystEngComm 27 (2025) 7128–7134; doi:10.1039/D5CE00661A

data_7251072
_publ_section_title
;
 Two Cd(ii)--viologen coordination polymers with wave-like layered
 structures used as multi-stimulus-responsive materials
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7128
_journal_page_last               7134
_journal_paper_doi               10.1039/D5CE00661A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C26 H15 Cd N2 O8'
_chemical_formula_sum            'C26 H15 Cd N2 O8'
_chemical_formula_weight         595.80
_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             2025-02-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-23 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.357(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3644(15)
_cell_length_b                   15.773(2)
_cell_length_c                   13.564(2)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      24.840
_cell_measurement_theta_min      2.405
_cell_volume                     2148.2(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.1056
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.539
_diffrn_reflns_theta_min         2.017
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_correction_T_min  0.0209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1155 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.4761.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0757
_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^)+(0.0777P)^2^+10.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2612
_reflns_number_total             3981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00661a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7251072--7251073.cif.'
_cod_original_cell_volume        2148.1(6)
_cod_database_code               7251072
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C8(H8), C3(H3), C7(H7), C2(H2), C22(H22), C13(H13), C16(H16),
 C20(H20), C12(H12), C15(H15), C10(H10), C5(H5), C9(H9), C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'