Strongly coupled binuclear uranium-oxo complexes from uranyl oxo rearrangement and reductive silylation.
Arnold, Polly L.; Jones, Guy M.; Odoh, Samuel O.; Schreckenbach, Georg; Magnani, Nicola; Love, Jason B.; Nature chemistry 4 (2012) 221–227; doi:10.1038/nchem.1270

data_1508186
_publ_section_title
;
 Strongly coupled binuclear uranium-oxo complexes from uranyl oxo
 rearrangement and reductive silylation.
;
_journal_issue                   3
_journal_name_full               'Nature chemistry'
_journal_page_first              221
_journal_page_last               227
_journal_paper_doi               10.1038/nchem.1270
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'C65 H90 N8 O12 Si U3'
_chemical_formula_weight         1917.63
_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           SHELXL-97
_cell_angle_alpha                86.724(5)
_cell_angle_beta                 77.931(4)
_cell_angle_gamma                77.425(4)
_cell_formula_units_Z            2
_cell_length_a                   14.1406(6)
_cell_length_b                   14.7186(8)
_cell_length_c                   18.3470(11)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      51.7248
_cell_measurement_theta_min      2.4608
_cell_volume                     3644.3(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_theta_full        51.79
_diffrn_reflns_theta_max         51.79
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         17687
_exptl_absorpt_coefficient_mu    19.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67054
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.913
_refine_diff_density_min         -2.049
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         7956
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0541P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                6277
_reflns_number_total             7956
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            nchem.1270-s5.cif
_cod_data_source_block           po1011_UOSiU2O2OH_CCDC837889
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508186