Bis(2-{[bis(dimethylamino)methylidene]amino-κ<i>N</i>}benzenesulfonato-κ<i>N</i>)copper(II)
Neuba, Adam; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 68 (2012) m1482–; doi:10.1107/S1600536812046387

data_2236803
_publ_section_title
;
 Bis(2-{[bis(dimethylamino)methylidene]amino-\k<i>N</i>}benzenesulfonato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           AA2076
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1482
_journal_paper_doi               10.1107/S1600536812046387
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C11 H16 N3 O3 S)2]'
_chemical_formula_moiety         'C22 H32 Cu N6 O6 S2'
_chemical_formula_sum            'C22 H32 Cu N6 O6 S2'
_chemical_formula_weight         604.20
_chemical_name_systematic
Bis(2-{[bis(dimethylamino)methylidene]amino-\k<i>N</i>}benzenesulfonato-\k<i>N</i>)copper(II)
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_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            4
_cell_length_a                   19.940(3)
_cell_length_b                   12.2947(14)
_cell_length_c                   10.9508(14)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.49
_cell_volume                     2684.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22901
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.8224
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details 'Flack (1983), 2953 Friedel pairs'
_refine_ls_abs_structure_Flack   0.021(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4939
_reflns_number_total             6315
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2076.cif
_cod_data_source_block           I
_cod_database_code               2236803
_cod_database_fobs_code          2236803