Thioether sulfur-bound [Cu<sub>2</sub>] complexes showing catechol oxidase activity and DNA cleaving behaviour.
Das, Manisha; Afsan, Zeenat; Basak, Dipmalya; Arjmand, Farukh; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1292–1313; doi:10.1039/c8dt04183k

data_7048362
_publ_section_title
;
 Thioether sulfur-bound [Cu<sub>2</sub>] complexes showing catechol
 oxidase activity and DNA cleaving behaviour.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1292
_journal_page_last               1313
_journal_paper_doi               10.1039/c8dt04183k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C23 H24 Cl2 Cu2 N2 O11 S2'
_chemical_formula_sum            'C23 H24 Cl2 Cu2 N2 O11 S2'
_chemical_formula_weight         766.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                77.99(2)
_cell_angle_beta                 89.17(3)
_cell_angle_gamma                78.25(2)
_cell_formula_units_Z            2
_cell_length_a                   8.637(3)
_cell_length_b                   12.523(4)
_cell_length_c                   13.642(6)
_cell_measurement_reflns_used    16409
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.095
_cell_measurement_theta_min      2.815
_cell_volume                     1412.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16409
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.095
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         2.815
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       Block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4994
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.5609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4337
_reflns_number_total             4994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04183k2.cif
_cod_data_source_block           Complex2a
_cod_depositor_comments
'Adding full bibliography for 7048361--7048363.cif.'
_cod_database_code               7048362
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79821