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_7249657
_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_sum            'C24.5 H19 Cd N9 O5.5'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.062(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       35
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15611
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            YELLOW
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
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_exptl_crystal_size_min          0.180
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_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0325P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             5036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00952e2.cif
_cod_data_source_block           n190114b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249656--7249658.cif.
;
_cod_original_cell_volume        4852.2(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24.50 H19 Cd N9 O5.50'
_cod_database_code               7249657
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.846
_shelxl_version_number           2013-2
_shelx_res_checksum              9461
_shelx_hkl_checksum              68767