{2,2'-[Cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}copper(II)
Zhao, Shunsheng; Lü, Xingqiang; Liu, Xiangrong; Acta Crystallographica Section E 68 (2012) m1215–; doi:10.1107/S1600536812036458

data_2236181
_publ_section_title
;
 {2,2'-[Cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}copper(II)
;
_journal_coeditor_code           FF2080
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1215
_journal_paper_doi               10.1107/S1600536812036458
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C20 H20 N2 O2)]'
_chemical_formula_moiety         'C20 H20 Cu N2 O2'
_chemical_formula_sum            'C20 H20 Cu N2 O2'
_chemical_formula_weight         383.93
_chemical_name_systematic
;
{2,2'-[Cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.654(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.254(7)
_cell_length_b                   24.302(14)
_cell_length_c                   12.297(7)
_cell_measurement_reflns_used    5789
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.88
_cell_volume                     3470(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'Thin-slice \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  0.1543
_diffrn_reflns_av_sigmaI/netI    0.1924
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16804
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.2180
_refine_ls_R_factor_gt           0.0851
_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^)+(0.0984P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2482
_reflns_number_gt                2285
_reflns_number_total             6164
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2080.cif
_cod_data_source_block           I
_cod_original_cell_volume        3469(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236181
_cod_database_fobs_code          2236181