X-ray structure and density functional theory studies of an unexpected product: <i>trans</i>-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)
Corsini, Maddalena; Zanello, Piero; Cini, Renzo; Tamasi, Gabriella; Acta Crystallographica Section C 65 (2009) m219–m223; doi:10.1107/S0108270109014437

data_2017139
_publ_section_title
;
 X-ray structure and density functional theory studies of an unexpected
 product:
 <i>trans</i>-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)
;
_journal_coeditor_code           SK3303
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m219
_journal_page_last               m223
_journal_paper_doi               10.1107/S0108270109014437
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C10 H9 N2 O1)2]'
_chemical_formula_moiety         'C20 H18 Cu N4 O2'
_chemical_formula_sum            'C20 H18 Cu N4 O2'
_chemical_formula_weight         409.93
_chemical_name_common            '[Cu(CYMB)2]'
_chemical_name_systematic
;
<i>trans</i>-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.655(6)
_cell_length_b                   5.4000(10)
_cell_length_c                   17.653(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      5
_cell_volume                     1869.5(7)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction
'XSCANS (Siemens, 1994) and XEMP (Siemens, 1994)'
_computing_molecular_graphics
;
ORTEPIII (Johnson & Burnett, 1996), Mercury (Macrae <i>et al.</i>,
2008) and
GAUSSVIEW03 (Dennington <i>et al.</i>, 2003)
;
_computing_publication_material
;
CIFTAB (Sheldrick, 2008) and PARST97 (Nardelli, 1997)'
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2211
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1994)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.763
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0964P)^2^+0.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                1269
_reflns_number_total             1652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3303.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017139
_cod_database_fobs_code          2017139