Tetrachlorotetrakis(propan-2-ol)uranium(IV) and tetrachlorotetrakis(propan-2-ol)thorium(IV)
Gordon, Pamela L.; Thompson, Julia A.; Watkin, John G.; Burns, Carol J.; Sauer, Nancy N.; Scott, Brian L.; Acta Crystallographica Section C 55 (1999) 1275–1278; doi:10.1107/S0108270199004898

data_2008747
_publ_section_title
;
 Tetrachlorotetrakis(propan-2-ol)uranium(IV) and
 tetrachlorotetrakis(propan-2-ol)thorium(IV)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1275
_journal_page_last               1278
_journal_paper_doi               10.1107/S0108270199004898
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[U (C3 H8 O)4 Cl4]'
_chemical_formula_sum            'C12 H32 Cl4 O4 U'
_chemical_formula_weight         620.21
_chemical_name_systematic
;
tetrachlorotetra(2-propanol)uranium(IV)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3300(10)
_cell_length_b                   10.3300(10)
_cell_length_c                   20.222(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      11.6
_cell_volume                     2157.9(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXTL (Siemens, 1994a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      203
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '2\q/\q 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  0.047
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2122
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.03
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   'empirical (Siemens, 1994a)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         '0.54e\%A^-3^ (1.13\%A from U1)'
_refine_diff_density_min         '-1.18e\%A^-3^ (1.02\%A from U1)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0209P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                853
_reflns_number_total             948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1458.cif
_cod_data_source_block           ucl2
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2008747
_cod_database_fobs_code          2008747