[5-Chloro-2-hydroxy-<i>N</i>'-(2-oxidobenzylidene)benzohydrazidato]pyridinecopper(II)
Li, Piyong; Li, Dacheng; Shi, Xuefeng; Acta Crystallographica Section E 65 (2009) m738–; doi:10.1107/S1600536809020546

data_2222321
_publ_section_title
'[5-Chloro-2-hydroxy-<i>N</i>'-(2-oxidobenzylidene)benzohydrazidato]pyridinecopper(II)'
_journal_coeditor_code           HB2989
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m738
_journal_paper_doi               10.1107/S1600536809020546
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C14 H9 Cl N2 O3) (C5 H5 N)]'
_chemical_formula_moiety         'C19 H14 Cl Cu N3 O3'
_chemical_formula_sum            'C19 H14 Cl Cu N3 O3'
_chemical_formula_weight         431.32
_chemical_name_systematic
;
[5-Chloro-2-hydroxy-<i>N</i>'-(2-
oxidobenzylidene)benzohydrazidato]pyridinecopper(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 120.809(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.586(2)
_cell_length_b                   4.8268(6)
_cell_length_c                   17.88540(18)
_cell_measurement_reflns_used    1781
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.652
_cell_volume                     1748.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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  'Siemens SMART CCD'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4087
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.187
_refine_ls_abs_structure_details 'Flack (1983), 725 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0729P)^2^+0.8658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1849
_reflns_number_total             2273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2989.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2222321
_cod_database_fobs_code          2222321