<i>cis</i>-Bis[<i>N</i>'-(4-bromobenzoyl)-<i>N</i>,<i>N</i>-dimethylthioureato-κ^2^<i>O</i>,<i>S</i>]copper(II)
Binzet, Gün; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan; Acta Crystallographica Section E 67 (2011) m648–m649; doi:10.1107/S1600536811015789

data_2229937
_publ_section_title
;
 <i>cis</i>-Bis[<i>N</i>'-(4-bromobenzoyl)-<i>N</i>,<i>N</i>-dimethylthioureato-\k^2^<i>O</i>,<i>S</i>]copper(II)
;
_journal_coeditor_code           BT5534
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m648
_journal_page_last               m649
_journal_paper_doi               10.1107/S1600536811015789
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C10 H10 Br N2 O S)2]'
_chemical_formula_moiety         'C20 H20 Br2 Cu N4 O2 S2'
_chemical_formula_sum            'C20 H20 Br2 Cu N4 O2 S2'
_chemical_formula_weight         635.88
_chemical_name_common
;
<i>cis</i>-Bis[<i>N</i>'-(4-bromobenzoyl)-<i>N</i>,<i>N</i>-
dimethylthioureato-\k^2^<i>O</i>,<i>S</i>]copper(II)
;
_chemical_name_systematic
<i>cis</i>-Bis(<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-4-bromobenzoylthioureato)copper(II)
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.857(2)
_cell_angle_beta                 96.144(3)
_cell_angle_gamma                95.095(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1780(11)
_cell_length_b                   11.0028(13)
_cell_length_c                   23.241(3)
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.31
_cell_volume                     2313.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), OLEX2 (Dolomanov <i>et al.</i>,
2009), publCIF
(Westrip, 2010) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20433
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         997
_exptl_absorpt_coefficient_mu    4.604
_exptl_absorpt_correction_T_max  0.6081
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                8446
_reflns_number_total             10926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5534.cif
_cod_data_source_block           I
_cod_database_code               2229937
_cod_database_fobs_code          2229937