Stimuli-responsive Zn(ii) complexes showing the structural conversion and on/off switching of catalytic properties
Kwon, So Hyeon; Lee, Sunwoo; Tessarolo, Jacopo; Lee, Haeri; RSC Advances 14 (2024) 32655–32660; doi:10.1039/D4RA06058J

data_7249465
_publ_section_title
;
 Stimuli-responsive Zn(ii) complexes showing the structural conversion and
 on/off switching of catalytic properties
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              32655
_journal_page_last               32660
_journal_paper_doi               10.1039/D4RA06058J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C28 H38 Cl2 N6 O12 Zn'
_chemical_formula_weight         786.91
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-06 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.936(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   19.2414(16)
_cell_length_c                   11.2733(9)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.79
_cell_volume                     1709.0(2)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
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_refine_ls_extinction_method     none
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_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^)+(0.0429P)^2^+1.8533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3083
_reflns_number_total             3457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra06058j2.cif
_cod_data_source_block           HR_ZnClO42_L2
_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.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249465
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              8149