{<i>N</i>,<i>N</i>'-[2,2'-(Ethane-1,2-diyldisulfanediyl)di-<i>o</i>-phenylene]bis(quinoline-2-carboxamidato)}copper(II)
Meghdadi, Soraia; Mirkhani, Valiollah; Ford, Peter C.; Acta Crystallographica Section E 67 (2011) m820–m821; doi:10.1107/S1600536811019581

data_2230457
_publ_section_title
;
 {<i>N</i>,<i>N</i>'-[2,2'-(Ethane-1,2-diyldisulfanediyl)di-<i>o</i>-phenylene]bis(quinoline-2-carboxamidato)}copper(II)
;
_journal_coeditor_code           QK2010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m820
_journal_page_last               m821
_journal_paper_doi               10.1107/S1600536811019581
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C34 H24 N4 O2 S2)]'
_chemical_formula_moiety         'C34 H24 Cu N4 O2 S2'
_chemical_formula_sum            'C34 H24 Cu N4 O2 S2'
_chemical_formula_weight         648.23
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>'-[2,2'-(Ethane-1,2-diyldisulfanediyl)di-<i>o</i>-
phenylene]bis(quinoline-2-carboxamidato)}copper(II)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            4
_cell_length_a                   11.4124(15)
_cell_length_b                   13.5097(18)
_cell_length_c                   18.606(2)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.258
_cell_measurement_theta_min      17.753
_cell_volume                     2868.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 100'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21464
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2467
_reflns_number_total             2926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qk2010.cif
_cod_data_source_block           I
_cod_original_cell_volume        2868.6(7)
_cod_database_code               2230457
_cod_database_fobs_code          2230457