Bis(1,3-dibutylimidazolidin-2-one-<i>O</i>)bis(nitrato-<i>O</i>,<i>O</i>')dioxouranium(VI)
Zhengbai Cao; Tieliu Qi; Limin Zhu; De-Chun Zhang; Ronhua Zhou; Kai-Bei Yu; Acta Crystallographica Section C 55 (1999) 1270–1272; doi:10.1107/S0108270199004916

data_2008750
_publ_section_title
Bis(1,3-dibutylimidazolidin-2-one-<i>O</i>)bis(nitrato-<i>O</i>,<i>O</i>')dioxouranium(VI)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1270
_journal_page_last               1272
_journal_paper_doi               10.1107/S0108270199004916
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[U O2 (N O3)2 (C11 H22 N2 O)2]'
_chemical_formula_moiety         'UO~2~ , 2(C~11~H~22~N~2~O) , 2(NO~3~)'
_chemical_formula_structural     '[U (C11 H22 N2 O)2 (N O3)2 O2]'
_chemical_formula_sum            'C22 H44 N6 O10 U'
_chemical_formula_weight         790.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                84.680(10)
_cell_angle_beta                 70.24(2)
_cell_angle_gamma                74.960(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6470(10)
_cell_length_b                   8.701(2)
_cell_length_c                   11.683(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      18.20
_cell_measurement_theta_min      3.17
_cell_volume                     798.9(3)
_computing_cell_refinement       SHELXS86
_computing_data_collection       'SHELXS86 (Sheldrick, 1986)'
_computing_data_reduction        SHELXS86
_computing_molecular_graphics    SHELXL93
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      290(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3845
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.14
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'SHELXS86 (Sheldrick, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       0.0130(9)
_refine_ls_extinction_method     'SHELXS86 (Sheldrick, 1990)'
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.003
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                3408
_reflns_number_total             3473
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1467.cif
_cod_data_source_block           y532
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0417P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        798.9(2)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               2008750