A Structural and Electrochemical Investigation of 1-Alkyl-3-methylimidazolium Salts of the Nitratodioxouranate(VI) Anions [{UO2(NO3)2}2(μ4-C2O4)]2-, [UO2(NO3)3]-, and [UO2(NO3)4]2-
Antonia E. Bradley; Christopher Hardacre; Mark Nieuwenhuyzen; William R. Pitner; David Sanders; Kenneth R. Seddon; Robert C. Thied; Inorganic Chemistry 43 (2004) 2503–2514; doi:10.1021/ic035350b

data_4310857
_publ_section_title
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 A Structural and Electrochemical Investigation of
 1-Alkyl-3-methylimidazolium Salts of the Nitratodioxouranate(VI) Anions
 [{UO2(NO3)2}2(\m4-C2O4)]2-, [UO2(NO3)3]-, and [UO2(NO3)4]2-
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2503
_journal_page_last               2514
_journal_paper_doi               10.1021/ic035350b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C52 H93 N13 O20 U2'
_chemical_formula_weight         1696.45
_chemical_name_systematic
; 
 ? 
;
_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                94.643(4)
_cell_angle_beta                 96.437(4)
_cell_angle_gamma                113.847(4)
_cell_formula_units_Z            1
_cell_length_a                   9.149(2)
_cell_length_b                   9.973(2)
_cell_length_c                   24.330(6)
_cell_measurement_temperature    153(2)
_cell_volume                     1998.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1166
_diffrn_reflns_av_sigmaI/netI    0.1672
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.684
_refine_diff_density_min         -3.096
_refine_diff_density_rms         0.443
_refine_ls_extinction_coef       0.022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0937
_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^)+(0.1746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                4575
_reflns_number_total             7012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035350bsi20031121_013707_7.cif
_cod_data_source_block           8
_cod_depositor_comments
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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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4310857