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_7251073
_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         'C52 H40 Cd2 N4 O14, 2(H2 O)'
_chemical_formula_sum            'C52 H44 Cd2 N4 O16'
_chemical_formula_weight         1205.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-04-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-06-23 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.862(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6271(4)
_cell_length_b                   10.14630(10)
_cell_length_c                   21.9122(4)
_cell_measurement_reflns_used    35586
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.1680
_cell_measurement_theta_min      1.9530
_cell_volume                     4576.53(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      6.00  47.00   0.50    0.31    --   11.15 -99.00 120.00   82
  2  \w     26.00  51.00   0.50    0.31    --   11.15 -99.00 -30.00   50
  3  \w     -9.00  20.00   0.50    0.31    --   11.15 -99.00 -30.00   58
  4  \w    -11.00  15.00   0.50    0.31    --   11.15 -99.00 -60.00   52
  5  \w     21.00  55.00   0.50    0.31    --   11.15 -99.00-180.00   68
  6  \w     -7.00  31.00   0.50    0.31    --  -10.60 -99.00-150.00   76
  7  \w    -95.00  -9.00   0.50    0.31    --  -10.60 -26.00-175.00  172
  8  \w    -29.00  71.00   0.50    0.31    --  -10.60  26.00 -12.00  200
  9  \w    -79.00   8.00   0.50    0.31    --  -10.60 -57.00 150.00  174
 10  \w     -9.00  31.00   0.50    0.31    --  -10.60 -99.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287066000
_diffrn_orient_matrix_UB_12      0.0017951000
_diffrn_orient_matrix_UB_13      -0.0091992000
_diffrn_orient_matrix_UB_21      -0.0181522000
_diffrn_orient_matrix_UB_22      0.0238452000
_diffrn_orient_matrix_UB_23      -0.0306943000
_diffrn_orient_matrix_UB_31      0.0058087000
_diffrn_orient_matrix_UB_32      0.0656945000
_diffrn_orient_matrix_UB_33      0.0113857000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55140
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.493
_diffrn_reflns_theta_min         1.589
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.238
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0411P)^2^+18.0054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9136
_reflns_number_total             10924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00661a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7251072--7251073.cif.'
_cod_database_code               7251073
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.823
_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,H) groups
2. Restrained distances
 H14A-O14 = O14-H14B
 0.85 with sigma of 0.02
 H14A-H14B
 1.388 with sigma of 0.04
3.a Riding coordinates:
 O5(H5A,H5B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C47(H47), C49(H49)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C52(H52A,H52B,H52C)
;
_shelx_res_checksum              87642
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.808