C‒H bond activation induced by thorium metallacyclopropene complexes: a combined experimental and computational study
Fang, Bo; Zhang, Lei; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.; Chem. Sci. 6 (2015) 4897–; doi:10.1039/C5SC01684C

data_1520589
_publ_section_title
;
 C--H bond activation induced by thorium metallacyclopropene complexes: a
 combined experimental and computational study
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4897
_journal_paper_doi               10.1039/C5SC01684C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C45 H70 Th'
_chemical_formula_sum            'C45 H70 Th'
_chemical_formula_weight         843.05
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-04-11 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.658(7)
_cell_length_b                   10.480(6)
_cell_length_c                   18.889(8)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.37
_cell_volume                     2001(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10858
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.850
_refine_diff_density_min         -2.784
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details
; 
 Flack x determined using 2365 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.484(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0469P)^2^+25.8729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.865
_reflns_friedel_fraction_full    0.868
_reflns_friedel_fraction_max     0.868
_reflns_number_gt                5718
_reflns_number_total             6764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01684c2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 1520589--1520594.cif.'
_cod_original_cell_volume        2001.2(19)
_cod_database_code               1520589
_audit_block_doi                 10.5517/cc14jz2q
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.705
_shelxl_version_number           2014-3
_shelx_res_checksum              71878