Crystal structure of bis{μ-4-methyl-<i>N</i>'-[3-(oxidoimino)butan-2-ylidene]benzenesulfonohydrazidato}bis[(dimethyl sulfoxide-κ<i>O</i>)copper(II)]
Siqueira, Diego Pereira; Siqueira, Maria Carolina Bulhosa; Gervini, Vanessa Carratu; Bresolin, Leandro; de Oliveira, Adriano Bof; Acta Crystallographica Section E 70 (2014) m316–m317; doi:10.1107/S1600536814016651

data_2240480
_publ_section_title
;
 Crystal structure of
 bis{\m-4-methyl-<i>N</i>'-[3-(oxidoimino)butan-2-ylidene]benzenesulfonohydrazidato}bis[(dimethyl
 sulfoxide-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           XU5805
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m316
_journal_page_last               m317
_journal_paper_doi               10.1107/S1600536814016651
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 (C11 H13 N3 O3 S)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C26 H38 Cu2 N6 O8 S4'
_chemical_formula_sum            'C26 H38 Cu2 N6 O8 S4'
_chemical_formula_weight         817.9536
_chemical_name_systematic
;Bis{\m-4-methyl-<i>N</i>'-[3-(oxidoimino)butan-2-ylidene]benzenesulfonohydrazidato}-\k^4^<i>O</i>,<i>N</i>,<i>N</i>':<i>O</i>';\k^4^<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>'-bis[(dimethyl
sulfoxide-\k<i>O</i>)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.656(2)
_cell_angle_beta                 75.955(2)
_cell_angle_gamma                65.042(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8097(3)
_cell_length_b                   8.4670(3)
_cell_length_c                   15.1586(6)
_cell_measurement_reflns_used    7693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.82
_cell_volume                     866.46(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5765
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0467P)^2^+0.3887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3366
_reflns_number_total             4054
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5805sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        866.47(6)
_cod_database_code               2240480
_cod_database_fobs_code          2240480