Highly active copper(i) complexes of aroylthiourea ligands against cancer cells ‒ synthetic and biological studies
Jeyalakshmi, Kumaramangalam; Haribabu, Jebiti; Balachandran, Chandrasekar; Narmatha, Eswaramoorthi; Bhuvanesh, Nattamai S. P.; Aoki, Shin; Awale, Suresh; Karvembu, Ramasamy; New Journal of Chemistry 43 (2019) 3188–; doi:10.1039/C8NJ04246B

data_7058102
_publ_section_title
;
 Highly active copper(i) complexes of aroylthiourea ligands against cancer
 cells -- synthetic and biological studies
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3188
_journal_paper_doi               10.1039/C8NJ04246B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C36 H30 Br Cu N6 O3 S6'
_chemical_formula_sum            'C36 H30 Br Cu N6 O3 S6'
_chemical_formula_weight         930.47
_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_date             2016-01-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2019-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.277(3)
_cell_angle_beta                 97.167(3)
_cell_angle_gamma                112.992(3)
_cell_formula_units_Z            2
_cell_length_a                   10.105(3)
_cell_length_b                   11.067(3)
_cell_length_c                   19.715(5)
_cell_measurement_reflns_used    5933
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.250
_cell_measurement_theta_min      2.150
_cell_volume                     1950.5(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22623
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.064
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.6396.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.534
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+2.2302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6086
_reflns_number_total             8769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04246b2.cif
_cod_data_source_block           kjcuthio
_cod_depositor_comments
'Adding full bibliography for 7058102--7058103.cif.'
_cod_original_cell_volume        1950.6(8)
_cod_database_code               7058102
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.451
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), N3(H3), N4(H4A), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), N5(H5A), N6(H6A), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_shelx_res_checksum              12966
_shelx_hkl_checksum              60395
_olex2_submission_special_instructions 'No special instructions were received'