Bis[2-(2-pyridylmethyleneamino)benzenesulfonato]-κ^3^<i>N</i>,<i>N</i>',<i>O</i>;κ^2^<i>N</i>,<i>N</i>'-copper(II)
Yang, Ge-Ge; Ou-Yang, Miao; Meng, Xiu-Jin; Huang, Xue-Ren; Jiang, Yi-Min; Acta Crystallographica Section E 65 (2009) m1200–; doi:10.1107/S1600536809035661

data_2223491
_publ_section_title
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato]-\k^3^<i>N</i>,<i>N</i>',<i>O</i>;\k^2^<i>N</i>,<i>N</i>'-copper(II)
_journal_coeditor_code           NG2628
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1200
_journal_paper_doi               10.1107/S1600536809035661
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C12 H9 N2 O3 S)2]'
_chemical_formula_moiety         'C24 H18 Cu N4 O6 S2'
_chemical_formula_sum            'C24 H18 Cu N4 O6 S2'
_chemical_formula_weight         586.08
_chemical_name_systematic
;
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato]-
\k^3^<i>N</i>,<i>N</i>',<i>O</i>;\k^2^<i>N</i>,<i>N</i>'-copper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.347(4)
_cell_length_b                   14.686(4)
_cell_length_c                   18.830(5)
_cell_measurement_reflns_used    1929
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.09
_cell_measurement_theta_min      2.35
_cell_volume                     4797(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.1281
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33042
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0346P)^2^+8.08P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2420
_reflns_number_total             4455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2628.cif
_cod_data_source_block           I
_cod_database_code               2223491
_cod_database_fobs_code          2223491