Bis{(<i>E</i>)-4-chloro-2-[(2-chloro-3-pyridyl)iminomethyl-κ<i>N</i>]phenolato-κ<i>O</i>}copper(II)
Ding, Yu-Jie; Tong, Jun-Feng; Dong, Wen-Kui; Sun, Yin-Xia; Yao, Jian; Acta Crystallographica Section E 65 (2009) m1013–; doi:10.1107/S1600536809029651

data_2222548
_publ_section_title
Bis{(<i>E</i>)-4-chloro-2-[(2-chloro-3-pyridyl)iminomethyl-\k<i>N</i>]phenolato-\k<i>O</i>}copper(II)
_journal_coeditor_code           AT2850
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1013
_journal_paper_doi               10.1107/S1600536809029651
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C12 H7 Cl2 N2 O)2]'
_chemical_formula_moiety         'C24 H14 Cl4 Cu N4 O2'
_chemical_formula_sum            'C24 H14 Cl4 Cu N4 O2'
_chemical_formula_weight         595.73
_chemical_name_systematic
;
Bis{(<i>E</i>)-4-chloro-2-[(2-chloro-3-pyridyl)iminomethyl-
\k<i>N</i>]phenolato-\k<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                 90.132(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.236(2)
_cell_length_b                   11.4821(14)
_cell_length_c                   10.5458(9)
_cell_measurement_reflns_used    2435
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.275
_cell_measurement_theta_min      26.23
_cell_volume                     2450.3(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Buker 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12294
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0103P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2614
_reflns_number_total             4320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2850.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222548
_cod_database_fobs_code          2222548