Bis{6-bromo-4-chloro-2-[(<i>E</i>)-(2-chlorophenyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}copper(II)
Ping, Zhang; Acta Crystallographica Section E 68 (2012) m1118–; doi:10.1107/S1600536812025044

data_2235988
_publ_section_title
;
 Bis{6-bromo-4-chloro-2-[(<i>E</i>)-(2-chlorophenyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}copper(II)
;
_journal_coeditor_code           SU2417
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1118
_journal_paper_doi               10.1107/S1600536812025044
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C13 H7 Br Cl2 N O)2]'
_chemical_formula_moiety         'C26 H14 Br2 Cl4 Cu N2 O2'
_chemical_formula_sum            'C26 H14 Br2 Cl4 Cu N2 O2'
_chemical_formula_weight         751.55
_chemical_name_systematic
;
Bis{6-bromo-4-chloro-2-[(<i>E</i>)-(2-
chlorophenyl)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                 108.997(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.064(3)
_cell_length_b                   9.437(2)
_cell_length_c                   13.277(4)
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.118
_cell_measurement_theta_min      2.089
_cell_volume                     1310.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10994
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  0.2648
_exptl_absorpt_correction_T_min  0.2418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0310P)^2^+0.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                2777
_reflns_number_total             3491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2417.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235988
_cod_database_fobs_code          2235988