Structural diversity in aroylthiourea copper complexes ‒ formation and biological evaluation of [Cu(i)(μ-S)SCl]2, cis-Cu(ii)S2O2, trans-Cu(ii)S2O2and Cu(i)S3cores
Selvakumaran, Nagamani; Sandhiya, Lakshmanan; Bhuvanesh, Nattamai S. P.; Senthilkumar, Kittusamy; Karvembu, Ramasamy; New J. Chem. 40 (2016) 5401–; doi:10.1039/C5NJ03536H

data_7055478
_publ_section_title
;
 Structural diversity in aroylthiourea copper complexes -- formation and
 biological evaluation of [Cu(i)(\m-S)SCl]2, cis-Cu(ii)S2O2,
 trans-Cu(ii)S2O2and Cu(i)S3cores
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5401
_journal_paper_doi               10.1039/C5NJ03536H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C48 H66 Cl7 Cu N6 O3 S3'
_chemical_formula_weight         1182.94
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-01-08 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.7134(10)
_cell_length_b                   13.7134(10)
_cell_length_c                   53.180(7)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.30
_cell_volume                     8661.0(14)
_computing_cell_refinement
; 

  APEX-II(BRUKER-NONIUS, 2003) 

;
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_data_reduction        APEX-II
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            32668
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;

 Platon showed the presence of solvent occupied voids and was 

 subsequently squeezed out; due to probable presence of disordered 

 and partially occupied solvents which could not be identified.

 

;
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+15.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3612
_reflns_number_total             4439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03536h2.cif
_cod_data_source_block           cu1d5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055476--7055479.cif.
;
_cod_original_cell_volume        8661.1(14)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7055478