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_7048361
_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         'C17 H26 Cl Cu2 N2 O8 S2, Cl O4, 2(H2O)'
_chemical_formula_sum            'C17 H26 Cl2 Cu2 N2 O14 S2'
_chemical_formula_weight         748.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-15 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.186(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6838(8)
_cell_length_b                   33.813(3)
_cell_length_c                   9.7383(9)
_cell_measurement_reflns_used    14501
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.425
_cell_measurement_theta_min      2.883
_cell_volume                     2772.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.17
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14501
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.425
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       Block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 1230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.074(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0897P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_full    0.518
_reflns_Friedel_fraction_max     0.457
_reflns_number_gt                4434
_reflns_number_total             5061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04183k2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7048361--7048363.cif.'
_cod_database_code               7048361
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O2-H2
 0.9 with sigma of 0.02
 O4-H4
 0.85 with sigma of 0.01
 C16-H4
 1.887966 with sigma of 0.02
 Cu2-H4
 3.090636 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) = Uanis(O6) = Uanis(O7) = Uanis(O8)
Uanis(O5) = Uanis(O6) = Uanis(O8) = Uanis(O7)
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H4,H2WA,H2WB)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C12(H12A,H12B), C10(H10A,H10B), C16(H16A,H16B), C9(H9A,H9B),
 C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C5(H5), C3(H3)
4.d Tetrahedral OH refined with riding coordinates:
 O3(H3A)
4.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              75482
_olex2_submission_special_instructions 'No special instructions were received'