Tetra-μ~2~-acetato-tetraaquadi-μ~3~-oxido-octaoxidotetrauranium(VI) methanol disolvate tetrahydrate
Sleem, Hisham; Georghiou, Paris; Dawe, Louise N.; Acta Crystallographica Section E 67 (2011) m1880–m1881; doi:10.1107/S1600536811050549

data_2232570
_publ_section_title
;
 Tetra-\m~2~-acetato-tetraaquadi-\m~3~-oxido-octaoxidotetrauranium(VI)
 methanol disolvate tetrahydrate
;
_journal_coeditor_code           BR2182
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1880
_journal_page_last               m1881
_journal_paper_doi               10.1107/S1600536811050549
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[U4 (C2 H3 O2)4 O10 (H2 O)4], 2C H4 O'
_chemical_formula_moiety         'C8 H20 O22 U4, 2(C H4 O)'
_chemical_formula_sum            'C10 H28 O24 U4'
_chemical_formula_weight         1484.44
_chemical_name_systematic
;
Tetra-\m~2~-acetato-tetraaquadi-\m~3~-oxido-octaoxidotetrauranium(VI)
methanol disolvate tetrahydrate
;
_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                 107.632(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.334(3)
_cell_length_b                   10.649(3)
_cell_length_c                   16.763(5)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.9
_cell_volume                     1417.8(8)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15149
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    22.868
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.708
_refine_diff_density_min         -2.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0469P)^2^+6.6005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3136
_reflns_number_total             3255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2182.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2232570
_cod_database_fobs_code          2232570