Bis(<i>trans</i>-(<i>E</i>)-2-{[4-(4-acetylphenylsulfanyl)phenylimino-κ<i>N</i>]methyl}phenolato-κ<i>O</i>)copper(II)
Hebbachi, Rabihe; Benali-Cherif, Nourredine; Acta Crystallographica Section E 61 (2005) m1188–m1190; doi:10.1107/S1600536805015539

data_2206068
_publ_section_title
Bis(<i>trans</i>-(<i>E</i>)-2-{[4-(4-acetylphenylsulfanyl)phenylimino-\k<i>N</i>]methyl}phenolato-\k<i>O</i>)copper(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1188
_journal_page_last               m1190
_journal_paper_doi               10.1107/S1600536805015539
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C21 H16 N O2 S)2]'
_chemical_formula_moiety         'C42 H32 Cu1 N2 O4 S2'
_chemical_formula_sum            'C42 H32 Cu N2 O4 S2'
_chemical_formula_weight         756.40
_chemical_melting_point          233
_chemical_name_common
;
Bis(trans-(E)-2-{[4-(4-acetylphenylsulfanyl)phenylimino-\kN]methyl}phenolato-
\kO)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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                60.825(2)
_cell_angle_beta                 67.219(2)
_cell_angle_gamma                89.136(3)
_cell_formula_units_Z            1
_cell_length_a                   9.172(3)
_cell_length_b                   11.032(3)
_cell_length_c                   11.106(3)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.20
_cell_volume                     883.4(4)
_computing_cell_refinement
'DENZO and SCAKEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCAKEPACK'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6940
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.063P)^2^+0.2786P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2921
_reflns_number_total             3396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P  -1'
_cod_original_formula_sum        'C42 H32 Cu1 N2 O4 S2'
_cod_database_code               2206068