Homo- and heteroleptic alkoxycarbene f-element complexes and their reactivity towards acidic N-H and C-H bonds.
Arnold, Polly L.; Cadenbach, Thomas; Marr, Isobel H.; Fyfe, Andrew A.; Bell, Nicola L.; Bellabarba, Ronan; Tooze, Robert P.; Love, Jason B.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14346–14358; doi:10.1039/c4dt01442a

data_7031313
_publ_section_title
;
 Homo- and heteroleptic alkoxycarbene f-element complexes and their
 reactivity towards acidic N-H and C-H bonds.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14346
_journal_page_last               14358
_journal_paper_doi               10.1039/c4dt01442a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H68 N8 O4 Th, C7 H8'
_chemical_formula_sum            'C47 H76 N8 O4 Th'
_chemical_formula_weight         1049.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                101.035(3)
_cell_angle_beta                 90.494(2)
_cell_angle_gamma                95.738(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3655(4)
_cell_length_b                   13.2013(5)
_cell_length_c                   15.6014(5)
_cell_measurement_reflns_used    15085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0660
_cell_measurement_theta_min      3.1680
_cell_volume                     2486.16(15)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45682
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49786
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.2717
_exptl_crystal_size_mid          0.2684
_exptl_crystal_size_min          0.0460
_refine_diff_density_max         3.882
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         11383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9780
_reflns_number_total             11383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01442a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7031309--7031319.cif.'
_cod_database_code               7031313
_shelxl_version_number           2014-3
_shelx_res_checksum              57574