Thorium 2-pyridylamidinates: synthesis, structure and catalytic activity towards the cyclo-oligomerization of epsilon-caprolactone.
Rabinovich, Elena; Aharonovich, Sinai; Botoshansky, Mark; Eisen, Moris S.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6667–6676; doi:10.1039/c000661k

data_7025426
_publ_section_title
;
 Thorium 2-pyridylamidinates: synthesis, structure and catalytic activity
 towards the cyclo-oligomerization of epsilon-caprolactone.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6667
_journal_page_last               6676
_journal_paper_doi               10.1039/c000661k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C37 H70 Cl3 Li N8 Si4 Th'
_chemical_formula_weight         1084.70
_chemical_name_common            complex2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.333(4)
_cell_length_b                   11.771(2)
_cell_length_c                   21.970(4)
_cell_measurement_reflns_used    26395
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      1.88
_cell_volume                     5188.0(17)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(1)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi-scan
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21938
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  0.90695
_exptl_absorpt_correction_T_min  0.69623
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'PLATON (Spek, A.L. 1995)'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                5360
_reflns_number_total             9186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000661k.txt
_cod_data_source_block           complex2
_cod_original_cell_volume        5188.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7025426