Bis{μ-4-chloro-<i>N</i>'-[(<i>E</i>)-1-(5-chloro-2-oxidophenyl)ethylidene]benzohydrazidato}bis[pyridinecopper(II)]
Chang, Jian-Guo; Acta Crystallographica Section E 67 (2011) m1886–; doi:10.1107/S1600536811050720

data_2232603
_publ_section_title
;
 Bis{\m-4-chloro-<i>N</i>'-[(<i>E</i>)-1-(5-chloro-2-oxidophenyl)ethylidene]benzohydrazidato}bis[pyridinecopper(II)]
;
_journal_coeditor_code           BT5720
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1886
_journal_paper_doi               10.1107/S1600536811050720
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C15 H10 Cl2 N2 O2)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C40 H30 Cl4 Cu2 N6 O4'
_chemical_formula_sum            'C40 H30 Cl4 Cu2 N6 O4'
_chemical_formula_weight         927.58
_chemical_name_systematic
;
Bis{\m-4-chloro-<i>N</i>'-[(<i>E</i>)-1-(5-chloro-2-
oxidophenyl)ethylidene]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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.913(2)
_cell_length_b                   8.0783(16)
_cell_length_c                   19.997(4)
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.54
_cell_volume                     1915.1(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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9685
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.7815
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0242P)^2^+1.1862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2976
_reflns_number_total             3411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5720.cif
_cod_data_source_block           I
_cod_original_cell_volume        1915.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232603
_cod_database_fobs_code          2232603