Uranyl oxo activation and functionalization by metal cation coordination.
Arnold, Polly L.; Pécharman, Anne-Frédérique; Hollis, Emmalina; Yahia, Ahmed; Maron, Laurent; Parsons, Simon; Love, Jason B.; Nature chemistry 2 (2010) 1056–1061; doi:10.1038/nchem.904

data_1508151
_publ_section_title
;
 Uranyl oxo activation and functionalization by metal cation coordination.
;
_journal_issue                   12
_journal_name_full               'Nature chemistry'
_journal_page_first              1056
_journal_page_last               1061
_journal_paper_doi               10.1038/nchem.904
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C76 H114 Li4 N9 O9 Si2 U'
_chemical_formula_weight         1619.73
_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_date             2009-06-16T12:56:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.391(2)
_cell_angle_beta                 86.593(2)
_cell_angle_gamma                80.083(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2088(3)
_cell_length_b                   16.2176(5)
_cell_length_c                   20.9697(6)
_cell_measurement_reflns_used    16142
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.8
_cell_volume                     3957.1(2)
_computing_cell_refinement       'SAINT (Siemans, 1995)'
_computing_data_collection       'SMART (Siemans, 1993)'
_computing_data_reduction        'SAINT (Siemans, 1995)'
_computing_molecular_graphics    'ORTEP(Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al.,2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60613
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      1.36
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.189
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         16142
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+6.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                14798
_reflns_number_total             16142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.904-s8.cif
_cod_data_source_block           po9055_5thf
_cod_original_cell_volume        3957.13(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508151