Dibromobis(η^5^-pentamethylcyclopentadienyl)thorium(IV)
Rabinovich, Daniel; Schimek, George L.; Pennington, William T.; Nielsen, Jon B.; Abney, Kent D.; Acta Crystallographica Section C 53 (1997) 1794–1797; doi:10.1107/S0108270197010056

data_2006756
_publ_contact_author
;
      George L. Schimek
      Department of Chemistry
      Clemson University
      Clemson, SC 29634-1905
      U.S.A.
;
_publ_section_title
;
 Dibromobis(\h^5^-pentamethylcyclopentadienyl)thorium(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1794
_journal_page_last               1797
_journal_paper_doi               10.1107/S0108270197010056
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Th Br2 (C10 H15)2]'
_chemical_formula_moiety         'C20 H30 Br2 Th1'
_chemical_formula_structural     'Th1 (C5(CH3)5)2 Br2'
_chemical_formula_sum            'C20 H30 Br2 Th'
_chemical_formula_weight         662.3
_chemical_name_systematic
Bis[pentamethylcyclopentadiene]dibromothorium(IV)
_space_group_IT_number           42
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2'
_symmetry_space_group_name_H-M   'F m m 2'
_atom_type_scat_source           'International Tables (Cromer & Waber, 1974)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.018(7)
_cell_length_b                   17.517(4)
_cell_length_c                   8.226(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14.10
_cell_measurement_theta_min      5.66
_cell_volume                     2164.0(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1024
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.59
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type
;
empirical via \y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.6
_refine_diff_density_min         -4.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_hydrogen_treatment
;
H atoms riding, overall U for H atoms refined: 0.10(2)\%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0342
_refine_ls_wR_factor_obs         .034
_reflns_number_observed          1022
_reflns_number_total             1024
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk1342.cif
_cod_data_source_block           BD0618
_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 '1/[\s^2^(F)+0.005F^2^]' 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^(F)+0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2164.0(10)
_cod_original_formula_sum        'C20 H30 Br2 Th1'
_cod_database_code               2006756