<i>trans</i>-Bis(dimethyl sulfoxide-κ<i>O</i>)bis(3-oxo-3,4-dihydroquinoxaline-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>^2^)copper(II)
Popović, Zora; Pavlović, Gordana; Kukovec, Boris–Marko; Acta Crystallographica Section C 63 (2007) m181–m183; doi:10.1107/S0108270107010979

data_2015938
_publ_section_title
;<i>trans</i>-Bis(dimethyl
 sulfoxide-\k<i>O</i>)bis(3-oxo-3,4-dihydroquinoxaline-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>^2^)copper(II)
;
_journal_coeditor_code           FA3073
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m181
_journal_page_last               m183
_journal_paper_doi               10.1107/S0108270107010979
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C9 H5 N2 O3)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C22 H22 Cu N4 O8 S2'
_chemical_formula_sum            'C22 H22 Cu N4 O8 S2'
_chemical_formula_weight         598.13
_chemical_name_systematic
'trans-Bis(dimethyl sulfoxide-\kO)bis(3-oxoquinoxaline-2-carboxylato-\k^2^N^1^,O^2^)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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.213(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.44260(10)
_cell_length_b                   8.35840(10)
_cell_length_c                   15.7881(3)
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      15.5
_cell_volume                     1213.09(3)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Oxford Xcalibur2 diffractometer with a Sapphire-3 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15817
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.90
_diffrn_standards_interval_count '1 ref frame per 50 dc frames'
_diffrn_standards_interval_time  30
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0393P)^2^+0.6834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2280
_reflns_number_total             2625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3073.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015938
_cod_database_fobs_code          2015938