Dibromido{2-hydroxy-<i>N</i>'-[phenyl(2-pyridyl)methylene]benzohydrazide}copper(II)
Kong, Ling-Qian; Ju, Xiu-Ping; Li, Da-Cheng; Acta Crystallographica Section E 65 (2009) m1251–; doi:10.1107/S1600536809038070

data_2223406
_publ_section_title
Dibromido{2-hydroxy-<i>N</i>'-[phenyl(2-pyridyl)methylene]benzohydrazide}copper(II)
_journal_coeditor_code           HB5107
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1251
_journal_paper_doi               10.1107/S1600536809038070
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu Br2 (C19 H15 N3 O2)]'
_chemical_formula_moiety         'C19 H15 Br2 Cu N3 O2'
_chemical_formula_sum            'C19 H15 Br2 Cu N3 O2'
_chemical_formula_weight         540.70
_chemical_name_systematic
;
Dibromido{2-hydroxy-<i>N</i>'-[phenyl(2-
pyridyl)methylene]benzohydrazide}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                 97.624(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0779(11)
_cell_length_b                   16.302(2)
_cell_length_c                   15.0376(18)
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.50
_cell_volume                     1962.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker 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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2426
_reflns_number_total             3446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5107.cif
_cod_data_source_block           I
_cod_original_cell_volume        1962.8(4)
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_database_code               2223406
_cod_database_fobs_code          2223406