[2-Hydroxy-<i>N</i>'-(4-oxo-4-phenylbutan-2-ylidene)benzohydrazidato(2{-})]pyridinecopper(II)
Zhang, Shu-Ping; Wei, Ying; Shao, Si-Chang; Acta Crystallographica Section E 66 (2010) m1635–; doi:10.1107/S1600536810047719

data_2228256
_publ_section_title
;
 [2-Hydroxy-<i>N</i>'-(4-oxo-4-phenylbutan-2-ylidene)benzohydrazidato(2{-})]pyridinecopper(II)
;
_journal_coeditor_code           BX2325
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1635
_journal_paper_doi               10.1107/S1600536810047719
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C17 H14 N2 O3) (C5 H5 N)]'
_chemical_formula_moiety         'C22 H19 Cu N3 O3'
_chemical_formula_sum            'C22 H19 Cu N3 O3'
_chemical_formula_weight         436.94
_chemical_name_systematic
;
[2-Hydroxy-<i>N</i>'-(4-oxo-4-phenylbutan-2-
ylidene)benzohydrazidato(2-)]pyridinecopper(II)
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   7.7096(8)
_cell_length_b                   22.906(2)
_cell_length_c                   20.983(2)
_cell_measurement_reflns_used    3542
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.07
_cell_volume                     3705.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13526
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.560
_refine_ls_abs_structure_details 'Flack (1983), 1761 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+1.8583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                3340
_reflns_number_total             4034
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2325.cif
_cod_data_source_block           I
_cod_original_cell_volume        3705.6(7)
_cod_database_code               2228256
_cod_database_fobs_code          2228256