Bis[4-chloro-2-(2-hydroxyethyliminomethyl)phenolato-κ^2^<i>N,O</i>]copper(II)
Huiyan Liu; Haiying Wang; Dezhong Niu; Zaisheng Lu; Acta Crystallographica Section E 60 (2004) m1941–m1942; doi:10.1107/S1600536804029733

data_2204682
_publ_section_title
Bis[4-chloro-2-(2-hydroxyethyliminomethyl)phenolato-\k^2^<i>N,O</i>]copper(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1941
_journal_page_last               m1942
_journal_paper_doi               10.1107/S1600536804029733
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C9 H9 Cl1 N1 O2)2]'
_chemical_formula_moiety         'C18 H18 Cl2 Cu N2 O4'
_chemical_formula_sum            'C18 H18 Cl2 Cu N2 O4'
_chemical_formula_weight         460.78
_chemical_melting_point          208.2
_chemical_name_systematic
;
Bis[4-chloro-2-(2-hydroxyethyliminomethyl)phenolato-\k^2^N,O]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.530(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9589(12)
_cell_length_b                   16.872(4)
_cell_length_c                   10.711(2)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     893.4(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Pflugrath, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000-2003)'
_computing_molecular_graphics    SHELXLTL
_computing_publication_material  SHELXLTL
_computing_structure_refinement  'SHELXLTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9835
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.8604
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            brown--yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0277P)^2^+0.5395P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                1891
_reflns_number_total             2041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204682
_cod_database_fobs_code          2204682