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_7048363
_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         'C24 H26 Cl2 Cu2 N2 O11 S2'
_chemical_formula_sum            'C24 H26 Cl2 Cu2 N2 O11 S2'
_chemical_formula_weight         780.59
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.18(6)
_cell_angle_beta                 91.21(6)
_cell_angle_gamma                104.27(8)
_cell_formula_units_Z            2
_cell_length_a                   8.566(7)
_cell_length_b                   12.777(12)
_cell_length_c                   13.867(7)
_cell_measurement_reflns_used    15786
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.142
_cell_measurement_theta_min      2.793
_cell_volume                     1449(2)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0849
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15786
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.142
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.541
_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    1.789
_exptl_crystal_description       Block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.1612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3195
_reflns_number_total             5159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04183k2.cif
_cod_data_source_block           Complex2b
_cod_depositor_comments
'Adding full bibliography for 7048361--7048363.cif.'
_cod_database_code               7048363
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30870