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_4310855
_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            'C32 H57 N11 O23 U2'
_chemical_formula_weight         1439.95
_chemical_name_systematic
; 
 ? 
;
_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                 96.555(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.722(3)
_cell_length_b                   32.631(7)
_cell_length_c                   10.587(2)
_cell_measurement_temperature    153(2)
_cell_volume                     5052.7(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1723
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39166
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    6.489
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         8.336
_refine_diff_density_min         -5.499
_refine_diff_density_rms         0.528
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.1506
_refine_ls_shift/su_max          0.311
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1456P)^2^+1783.8030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4105
_refine_ls_wR_factor_ref         0.4463
_reflns_number_gt                3627
_reflns_number_total             6604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035350bsi20031121_013707_5.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        5052.5(19)
_cod_database_code               4310855