{3,3',5,5'-Tetramethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
Assey, Gervas; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 66 (2010) m653–; doi:10.1107/S1600536810017137

data_2226203
_publ_section_title
;
 {3,3',5,5'-Tetramethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
;
_journal_coeditor_code           JJ2031
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m653
_journal_paper_doi               10.1107/S1600536810017137
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C20 H22 N2 O6)]'
_chemical_formula_moiety         'C20 H22 Cu N2 O6'
_chemical_formula_sum            'C20 H22 Cu N2 O6'
_chemical_formula_weight         449.94
_chemical_name_systematic
;
{3,3',5,5'-Tetramethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.842(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3953(2)
_cell_length_b                   15.8514(5)
_cell_length_c                   15.7042(4)
_cell_measurement_reflns_used    5963
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.8987
_cell_measurement_theta_min      5.5702
_cell_volume                     1839.99(9)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_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      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Cu) detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7277
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.98
_diffrn_reflns_theta_min         5.58
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'pale red-brown'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0699P)^2^+1.2928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                3370
_reflns_number_total             3608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2031.cif
_cod_data_source_block           I
_cod_original_cell_volume        1839.97(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226203
_cod_database_fobs_code          2226203