{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(ethanol)dioxouranium(VI)
Nuray Şenyüz; Çiĝdem Yüksektepe; Hümeyra Batı; Nezihe Çalışkan; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) m3163–m3164; doi:10.1107/S1600536806044771

data_2211564
_publ_section_title
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(ethanol)dioxouranium(VI)
_journal_coeditor_code           OB3026
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3163
_journal_page_last               m3164
_journal_paper_doi               10.1107/S1600536806044771
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[U (C18 H18 N2 O4) O2 (C2 H6 O)]'
_chemical_formula_moiety         'C20 H24 N2 O7 U'
_chemical_formula_sum            'C20 H24 N2 O7 U'
_chemical_formula_weight         642.44
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-
(ethanol)dioxouranium(VI)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2132(4)
_cell_length_b                   23.6595(10)
_cell_length_c                   19.7075(10)
_cell_measurement_reflns_used    65152
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.72
_cell_volume                     4295.8(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57109
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.600
_exptl_absorpt_correction_T_max  0.5967
_exptl_absorpt_correction_T_min  0.1037
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0393P)^2^+9.9627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                2789
_reflns_number_total             4219
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3026.cif
_cod_data_source_block           I
_cod_database_code               2211564
_cod_database_fobs_code          2211564