Bis{(<i>E</i>)-4-bromo-2-[(2-chloro-3-pyridyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}copper(II)
Dong, Wen-Kui; Tong, Jun-Feng; An, Li-Li; Wu, Jian-Chao; Yao, Jian; Acta Crystallographica Section E 65 (2009) m945–; doi:10.1107/S1600536809027792

data_2222718
_publ_section_title
Bis{(<i>E</i>)-4-bromo-2-[(2-chloro-3-pyridyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}copper(II)
_journal_coeditor_code           HG2538
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m945
_journal_paper_doi               10.1107/S1600536809027792
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C12 H7 Br Cl N2 O)2]'
_chemical_formula_moiety         'C24 H14 Br2 Cl2 Cu N4 O2'
_chemical_formula_sum            'C24 H14 Br2 Cl2 Cu N4 O2'
_chemical_formula_weight         684.65
_chemical_name_systematic
;
Bis{(<i>E</i>)-4-bromo-2-[(2-chloro-3-pyridyl)iminomethyl]phenolato-
\k^2^<i>N</i>,<i>O</i>}copper(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.212(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.406(2)
_cell_length_b                   11.6378(15)
_cell_length_c                   10.5787(13)
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.459
_cell_measurement_theta_min      3.478
_cell_volume                     2512.2(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART 1000 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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11575
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_correction_T_min  0.2597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                2340
_reflns_number_total             4426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2538.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               2222718
_cod_database_fobs_code          2222718