{<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-hydroxybenzohydrazidato}pyridinecopper(II)
Zhang, Jian-Min; Wang, Liang; Liu, Juan; Li, Yong-Chao; Li, Hong-Ji; Acta Crystallographica Section E 67 (2011) m537–; doi:10.1107/S1600536811011974

data_2229981
_publ_section_title
;
 {<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-hydroxybenzohydrazidato}pyridinecopper(II)
;
_journal_coeditor_code           GK2354
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m537
_journal_paper_doi               10.1107/S1600536811011974
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C15 H11 Br N2 O3) (C5 H5 N)]'
_chemical_formula_moiety         'C20 H16 Br Cu N3 O3'
_chemical_formula_sum            'C20 H16 Br Cu N3 O3'
_chemical_formula_weight         489.81
_chemical_name_systematic
;
{<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-
hydroxybenzohydrazidato}pyridinecopper(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                 93.276(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.514(3)
_cell_length_b                   7.6539(15)
_cell_length_c                   19.467(4)
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.86
_cell_volume                     1861.5(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1996)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1996)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1996)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (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 CCD area-detector'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9243
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.888
_refine_ls_extinction_coef       0.0113(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                2742
_reflns_number_total             3293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2354.cif
_cod_data_source_block           I
_cod_original_cell_volume        1861.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229981
_cod_database_fobs_code          2229981