Thiosemicarbazone(s)-anchored water soluble mono- and bimetallic Cu(ii) complexes: enzyme-like activities, biomolecular interactions, anticancer property and real-time live cytotoxicity.
Balakrishnan, Nithya; Haribabu, Jebiti; Dhanabalan, Ananda Krishnan; Swaminathan, Srividya; Sun, Sijia; Dibwe, Dya Fita; Bhuvanesh, Nattamai; Awale, Suresh; Karvembu, Ramasamy; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9411–9424; doi:10.1039/d0dt01309a

data_7704668
_publ_section_title
;
 Thiosemicarbazone(s)-anchored water soluble mono- and bimetallic Cu(ii)
 complexes: enzyme-like activities, biomolecular interactions, anticancer
 property and real-time live cytotoxicity.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9411
_journal_page_last               9424
_journal_paper_doi               10.1039/d0dt01309a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C26 H26 Cl2 Cu2 N6 O4 S2, 2(Cl), 6(H2 O)'
_chemical_formula_sum            'C26 H38 Cl4 Cu2 N6 O10 S2'
_chemical_formula_weight         927.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc23sbx5
_audit_creation_date             2018-06-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-10-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.493(2)
_cell_angle_beta                 98.976(2)
_cell_angle_gamma                99.952(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5171(5)
_cell_length_b                   9.6401(6)
_cell_length_c                   13.3389(8)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.597
_cell_measurement_theta_min      2.400
_cell_volume                     914.63(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_min         2.205
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1159 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.8188. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0099P)^2^+1.7359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3550
_reflns_number_total             4245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01309a3.cif
_cod_data_source_block           cuc3
_cod_depositor_comments
'Adding full bibliography for 7704668--7704669.cif.'
_cod_database_code               7704668
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.846
_shelx_estimated_absorpt_t_min   0.661
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C1(H1), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              92201
_olex2_submission_special_instructions 'No special instructions were received'