Bis(pyridinium) <i>trans</i>-tetrachloridodioxidouranate(VI) dioxane solvate
Pospieszna, Izabela; Radecka-Paryzek, Wanda; Kubicki, Maciej; Acta Crystallographica Section E 64 (2008) m239–m239; doi:10.1107/S1600536807066949

data_2217210
_publ_section_title
;
 Bis(pyridinium) <i>trans</i>-tetrachloridodioxidouranate(VI) dioxane
 solvate
;
_journal_coeditor_code           NC2081
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m239
_journal_page_last               m239
_journal_paper_doi               10.1107/S1600536807066949
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C5 H6 N)2 [U Cl4 O2], C4 H8 O2'
_chemical_formula_moiety         '2(C5 H6 N +), Cl4 O2 U 2-, C4 H8 O2'
_chemical_formula_sum            'C14 H20 Cl4 N2 O4 U'
_chemical_formula_weight         660.15
_chemical_name_systematic
;
bis(pyridinium) uranyl tetrachloridodioxidouranium(VI)
dioxane solvate]
;
_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                63.57(3)
_cell_angle_beta                 67.08(2)
_cell_angle_gamma                81.96(2)
_cell_formula_units_Z            1
_cell_length_a                   7.766(2)
_cell_length_b                   8.666(2)
_cell_length_c                   9.202(2)
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     510.4(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'XP (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Kuma KM-4-CCD four-circle'
_diffrn_measurement_method       \w
_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  0.097
_diffrn_reflns_av_sigmaI/netI    0.2510
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3821
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    8.495
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.800
_refine_diff_density_min         -2.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1142
_reflns_number_total             1770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2081.cif
_cod_data_source_block           I
_cod_database_code               2217210
_cod_database_fobs_code          2217210