Tailoring the coordination microenvironment of Zn(ii) in a light-responsive coordination polymer system for molecular sensing and photodegradation performance
Zhao, Yan; Zhou, Xing; Liu, Zheng-Yu; Wang, Jia-Jun; Ding, Bo; Liu, Gui-Xi; Yang, En-Cui; CrystEngComm 27 (2025) 325–336; doi:10.1039/D4CE00952E

data_7249656
_publ_section_title
;
 Tailoring the coordination microenvironment of Zn(ii) in a
 light-responsive coordination polymer system for molecular sensing and
 photodegradation performance
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              325
_journal_page_last               336
_journal_paper_doi               10.1039/D4CE00952E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C31 H23 Cd2 N9 O8'
_chemical_formula_sum            'C31 H24 Cd2 N9 O8'
_chemical_formula_weight         875.39
_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
_audit_creation_date             2017-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                96.080(4)
_cell_angle_beta                 94.163(4)
_cell_angle_gamma                97.240(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6589(3)
_cell_length_b                   8.3363(3)
_cell_length_c                   22.8520(13)
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    146.55(16)
_cell_measurement_theta_max      29.4000
_cell_measurement_theta_min      4.0390
_cell_volume                     1433.78(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      146.55(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    -12.00  84.00   1.00    1.22    --   10.93  38.00 -90.00   96
  2  \w      2.00  52.00   1.00    1.22    --   10.93 -99.00   0.00   50
  3  \w      3.00  29.00   1.00    1.22    --  -11.01 -99.00  30.00   26
  4  \w    -16.00  30.00   1.00    1.22    --  -11.01 -99.00   0.00   46
  5  \w    -68.00  29.00   1.00    1.22    --   10.93 -19.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075201000
_diffrn_orient_matrix_UB_12      0.0147353000
_diffrn_orient_matrix_UB_13      0.0312829000
_diffrn_orient_matrix_UB_21      -0.0487333000
_diffrn_orient_matrix_UB_22      0.0665624000
_diffrn_orient_matrix_UB_23      -0.0016161000
_diffrn_orient_matrix_UB_31      -0.0796898000
_diffrn_orient_matrix_UB_32      -0.0530059000
_diffrn_orient_matrix_UB_33      0.0007305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10479
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.366
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0247P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4206
_reflns_number_total             5026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00952e2.cif
_cod_data_source_block           a170612a
_cod_depositor_comments
'Adding full bibliography for 7249656--7249658.cif.'
_cod_original_cell_volume        1433.77(12)
_cod_database_code               7249656
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O16-H16
 0.85 with sigma of 0.01
 O17-H17A = O17-H17B
 0.85 with sigma of 0.01
 H17A-H17B
 1.37 with sigma of 0.01
 C30-H16
 1.882999 with sigma of 0.02
 Cd1-H16
 2.871438 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16A), C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C27(H27)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2017-06-12
_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 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.876