A thermally robust di-n-butyl thorium complex with an unstable dimethyl analogue.
Cruz, Carlos A.; Emslie, David J. H.; Jenkins, Hilary A.; Britten, James F.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6626–6628; doi:10.1039/c002122a

data_7025609
_publ_section_title
;
 A thermally robust di-n-butyl thorium complex with an unstable dimethyl
 analogue.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6626
_journal_page_last               6628
_journal_paper_doi               10.1039/c002122a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C37 H56 Li N3 O2 Th, C6 H14'
_chemical_formula_sum            'C43 H70 Li N3 O2 Th'
_chemical_formula_weight         900.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.922(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.258(7)
_cell_length_b                   14.286(3)
_cell_length_c                   17.419(4)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14.09
_cell_measurement_theta_min      2.32
_cell_volume                     8309(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3456
_exptl_crystal_recrystallization_method 'toluene/hexane, -30 oC'
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.031
_platon_squeeze_details
;
One disordered molecule of hexane was removed via squeeze.
;
_refine_diff_density_max         2.151
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                4040
_reflns_number_total             7306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002122a.txt
_cod_data_source_block           cruz50
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7025609