Factors that determine thione(thiol)‒disulfide interconversion in a bis(thiosemicarbazone) copper(ii) complex
Jeong, Haewon; Kang, Yeji; Kim, Jin; Kim, Byung-Kwon; Hong, Seungwoo; RSC Advances 9 (2019) 9049–; doi:10.1039/C9RA01115C

data_7232519
_publ_section_title
;
 Factors that determine thione(thiol)--disulfide interconversion in a
 bis(thiosemicarbazone) copper(ii) complex
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9049
_journal_paper_doi               10.1039/C9RA01115C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C13 H23 N7 O2 S2 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C15 H23 F6 N7 O8 S4 Zn'
_chemical_formula_weight         737.01
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-07 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    38665
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.498
_cell_measurement_theta_min      1.918
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0203
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38665
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.296
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         5687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+2.3345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5106
_reflns_number_total             5687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01115c2.cif
_cod_data_source_block           KJ030-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2741.5(7)
_cod_database_code               7232519
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              27349