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_7055477
_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            'C24 H26 Cl4 Cu N4 O2 S2'
_chemical_formula_weight         671.95
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                70.310(4)
_cell_angle_beta                 82.388(4)
_cell_angle_gamma                74.666(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5233(6)
_cell_length_b                   13.2721(9)
_cell_length_c                   13.6992(9)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      62.73
_cell_measurement_theta_min      3.43
_cell_volume                     1405.52(17)
_computing_cell_refinement
; 

  CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003) 

;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker APEX2'
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27960
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.239
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.5214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0148(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3658
_reflns_number_total             4077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03536h2.cif
_cod_data_source_block           temp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7055477