[(<i>E</i>)-<i>N</i>'-(5-Chloro-2-oxidobenzylidene-κ<i>O</i>)-3,4,5-trimethoxybenzohydrazidato-κ^2^<i>N</i>',<i>O</i>](pyridine-κ<i>N</i>)copper(II)
Wang, Yu-Min; Lin, Xiao-Hui; Chen, Zhen; Jiang, Hong-Li; Zhang, Chang-Jun; Acta Crystallographica Section E 67 (2011) m526–; doi:10.1107/S1600536811009901

data_2230045
_publ_section_title
;
 [(<i>E</i>)-<i>N</i>'-(5-Chloro-2-oxidobenzylidene-\k<i>O</i>)-3,4,5-trimethoxybenzohydrazidato-\k^2^<i>N</i>',<i>O</i>](pyridine-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           JH2271
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m526
_journal_paper_doi               10.1107/S1600536811009901
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C17 H15 Cl N2 O5) (C5 H5 N)]'
_chemical_formula_moiety         'C22 H20 Cl1 Cu1 N3 O5'
_chemical_formula_sum            'C22 H20 Cl Cu N3 O5'
_chemical_formula_weight         505.40
_chemical_name_systematic
;
[(<i>E</i>)-<i>N</i>'-(5-Chloro-2-oxidobenzylidene-\k<i>O</i>)-3,4,5-
trimethoxybenzohydrazidato-\k^2^<i>N</i>',<i>O</i>](pyridine-
\k<i>N</i>)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.108(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.274(4)
_cell_length_b                   7.5763(18)
_cell_length_c                   20.753(5)
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.87
_cell_volume                     2216.0(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11265
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.8118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0423P)^2^+0.8080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3184
_reflns_number_total             3908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2271.cif
_cod_data_source_block           I
_cod_original_cell_volume        2216.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H20 Cl1 Cu1 N3 O5'
_cod_database_code               2230045
_cod_database_fobs_code          2230045