{5,5'-Bis(methoxycarbonylmethoxy)-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
Wang, Zhi-Hui; Ma, Jian-Fang; Wu, Hua; Liu, Hai-Yan; Acta Crystallographica Section E 64 (2008) m1432–; doi:10.1107/S1600536808033084

data_2220031
_publ_section_title
{5,5'-Bis(methoxycarbonylmethoxy)-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
_journal_coeditor_code           ZL2141
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1432
_journal_paper_doi               10.1107/S1600536808033084
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C22 H22 N2 O8)]'
_chemical_formula_moiety         'C22 H22 Cu N2 O8'
_chemical_formula_sum            'C22 H22 Cu N2 O8'
_chemical_formula_weight         505.96
_chemical_name_systematic
;
{5,5'-Bis(methoxycarbonylmethoxy)-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                85.251(2)
_cell_angle_beta                 80.381(2)
_cell_angle_gamma                75.383(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6680(10)
_cell_length_b                   10.0120(10)
_cell_length_c                   11.763(2)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      1.8
_cell_volume                     1085.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.67
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0435P)^2^+0.7616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3096
_reflns_number_total             4482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2141.cif
_cod_data_source_block           I
_cod_database_code               2220031
_cod_database_fobs_code          2220031