{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinecopper(II)
Zheng, Chang-Zheng; Ji, Chang-You; Chang, Xiu-Li; Zhang, Chao-Hua; Xiang, Yang-Guang; Acta Crystallographica Section E 65 (2009) m1047–; doi:10.1107/S1600536809030463

data_2223186
_publ_section_title
{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinecopper(II)
_journal_coeditor_code           RK2158
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1047
_journal_paper_doi               10.1107/S1600536809030463
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C20 H13 Br N2 O2) (C5 H5 N)]'
_chemical_formula_moiety         'C25 H18 Br Cu N3 O2'
_chemical_formula_sum            'C25 H18 Br Cu N3 O2'
_chemical_formula_weight         535.87
_chemical_melting_point          330
_chemical_name_systematic
{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinecopper(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.655(2)
_cell_length_b                   10.6514(10)
_cell_length_c                   19.3388(19)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.21
_cell_volume                     4424.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22878
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  0.8058
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0575
_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^)+(0.0541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                5740
_reflns_number_total             7831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2158.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223186
_cod_database_fobs_code          2223186