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_1508148
_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_moiety         'C50 H57 Li N8 O4 U, C20 H40 O5'
_chemical_formula_sum            'C70 H97 Li N8 O9 U'
_chemical_formula_weight         1439.53
_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                107.186(3)
_cell_angle_beta                 96.271(3)
_cell_angle_gamma                106.235(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9187(6)
_cell_length_b                   16.9057(7)
_cell_length_c                   17.0274(7)
_cell_measurement_reflns_used    7610
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.3145
_cell_volume                     3335.6(3)
_computing_cell_refinement       Saint
_computing_data_collection       SMART
_computing_data_reduction        Saint
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56425
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.921
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+7.9186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                11637
_reflns_number_total             13655
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            nchem.904-s5.cif
_cod_data_source_block           po9092_2thf
_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_cell_volume        3335.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508148