Structural divergence in binuclear Cu(ii) pyridoxal Schiff base complexes probed by co-ligands: catecholase mimetic activity and sulphide ion sensing
Chakraborty, Moumita; Mondal, Antu; Chattopadhyay, Shyamal Kumar; New Journal of Chemistry 44 (2020) 12916–12925; doi:10.1039/D0NJ00719F

data_7059775
_publ_section_title
;
 Structural divergence in binuclear Cu(ii) pyridoxal Schiff base complexes
 probed by co-ligands: catecholase mimetic activity and sulphide ion
 sensing
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12916
_journal_page_last               12925
_journal_paper_doi               10.1039/D0NJ00719F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C34 H30 Cu2 N12 O6'
_chemical_formula_weight         829.80
_space_group_crystal_system      triclinic
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      301(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
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_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  1.051
_exptl_absorpt_correction_T_min  1.024
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_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.542
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_exptl_crystal_F_000             424.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.339
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_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.6449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3351
_reflns_number_total             3518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00719f2.cif
_cod_data_source_block           Cu15_0m_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059774--7059776.cif.

 Adding full bibliography for 7059774--7059776.cif.
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_cod_database_code               7059775
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_shelx_res_checksum              91079