Bis[2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl-κ<i>N</i>^3^)phenolato-κ<i>O</i>^1^]copper(II)
Ouilia, Souheila; Beghidja, Chahrazed; Beghidja, Adel; Michaud, François; Acta Crystallographica Section E 68 (2012) m943–; doi:10.1107/S1600536812026815

data_2235497
_publ_section_title
;
 Bis[2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl-\k<i>N</i>^3^)phenolato-\k<i>O</i>^1^]copper(II)
;
_journal_coeditor_code           HP2039
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m943
_journal_paper_doi               10.1107/S1600536812026815
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C9 H7 N2 O2 S)2]'
_chemical_formula_moiety         'C18 H14 Cu N4 O4 S2'
_chemical_formula_sum            'C18 H14 Cu N4 O4 S2'
_chemical_formula_weight         478.02
_chemical_name_systematic
;
Bis[2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl-\k<i>N</i>^3^)phenolato-
\k<i>O</i>^1^]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 106.005(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.5695(7)
_cell_length_b                   4.4216(3)
_cell_length_c                   17.3861(9)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.5721
_cell_measurement_theta_min      3.2464
_cell_volume                     928.82(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6693
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                1250
_reflns_number_total             1906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hp2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        928.81(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235497
_cod_database_fobs_code          2235497