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_2008748
_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          '[Th (C3 H8 O)4 Cl4]'
_chemical_formula_sum            'C12 H32 Cl4 O4 Th'
_chemical_formula_weight         614.22
_chemical_name_systematic
;
tetrachlorotetra(2-proponol)thorium(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                   10.4470(10)
_cell_length_b                   10.4470(10)
_cell_length_c                   20.3950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      13.8
_cell_volume                     2225.9(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994b)'
_computing_data_reduction        XSCANS
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       '\w 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  0.023
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2232
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.19
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   'empirical (Siemens, 1994a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         '1.22e\%A^-3^ (0.79\%A from Th1)'
_refine_diff_density_min         '-0.77e\%A^-3^ (1.11\%A from Th1)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.030
_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^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                1405
_reflns_number_total             1622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1458.cif
_cod_data_source_block           th2
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2008748
_cod_database_fobs_code          2008748