Chlorido[4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)
Wang, Haixia; Lang, Yuehe; Wang, Shaohong; Acta Crystallographica Section E 68 (2012) m540–; doi:10.1107/S1600536812013359

data_2234659
_publ_section_title
;
 Chlorido[4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)
;
_journal_coeditor_code           HG5195
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m540
_journal_paper_doi               10.1107/S1600536812013359
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C13 H10 Cl N2 O) Cl]'
_chemical_formula_moiety         'C13 H10 Cl2 Cu N2 O'
_chemical_formula_sum            'C13 H10 Cl2 Cu N2 O'
_chemical_formula_weight         344.67
_chemical_name_systematic
;
Chlorido[4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolato-
\k^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7975(11)
_cell_length_b                   13.638(2)
_cell_length_c                   24.854(4)
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.324
_cell_measurement_theta_min      2.761
_cell_volume                     2643.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.8372
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.4463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1580
_reflns_number_total             2325
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5195.cif
_cod_data_source_block           I
_cod_original_cell_volume        2643.1(7)
_cod_database_code               2234659
_cod_database_fobs_code          2234659