Bis[μ-(<i>E</i>)-<i>N</i>'-(4-oxido-4-phenylbut-3-en-2-ylidene)benzohydrazidato]bis[pyridinecopper(II)]
Hatefi, Mehdi; Sheikhshoaie, Iran; Moghadam, Majid; Mirkhani, Valiollah; Kia, Reza; Acta Crystallographica Section E 66 (2010) m726–m727; doi:10.1107/S1600536810019902

data_2226689
_publ_section_title
;
 Bis[\m-(<i>E</i>)-<i>N</i>'-(4-oxido-4-phenylbut-3-en-2-ylidene)benzohydrazidato]bis[pyridinecopper(II)]
;
_journal_coeditor_code           SU2179
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m726
_journal_page_last               m727
_journal_paper_doi               10.1107/S1600536810019902
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C17 H14 N2 O2)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C44 H38 Cu2 N6 O4'
_chemical_formula_sum            'C44 H38 Cu2 N6 O4'
_chemical_formula_weight         841.88
_chemical_name_systematic
Bis[\m-(<i>E</i>)-<i>N</i>'-(4-oxido-4-phenylbut-3-en-2-ylidene)benzohydrazidato]bis[pyridinecopper(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 122.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2678(19)
_cell_length_b                   20.903(4)
_cell_length_c                   11.907(4)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.25
_cell_volume                     1942.2(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2007)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2007)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22473
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  1.17928
_exptl_absorpt_correction_T_min  0.79106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(MULABS in PLATON; Blessing, 1995; Spek, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0421P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2396
_reflns_number_total             3419
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2179.cif
_cod_data_source_block           I
_cod_original_cell_volume        1942.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226689
_cod_database_fobs_code          2226689