Chemical structure and bonding in a thorium(iii)-aluminum heterobimetallic complex.
Altman, Alison B.; Brown, Alexandra C.; Rao, Guodong; Lohrey, Trevor D.; Britt, R. David; Maron, Laurent; Minasian, Stefan G.; Shuh, David K.; Arnold, John; Chemical science 9 (2018) 4317–4324; doi:10.1039/c8sc01260a

data_1549299
_publ_section_title
;
 Chemical structure and bonding in a thorium(iii)-aluminum
 heterobimetallic complex.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4317
_journal_page_last               4324
_journal_paper_doi               10.1039/c8sc01260a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C36 H72 Al Si3 Th'
_chemical_formula_sum            'C36 H72 Al Si3 Th'
_chemical_formula_weight         848.22
_chemical_name_common            Cp"2Th(III)Alanate
_chemical_name_systematic        Cp"2Th(III)Alanate
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.460(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.933(8)
_cell_length_b                   12.816(8)
_cell_length_c                   13.179(8)
_cell_measurement_reflns_used    22006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.32
_cell_volume                     2178(2)
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 Bruker, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.710
_diffrn_reflns_theta_max         30.199
_diffrn_reflns_theta_min         2.317
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       tablet
_exptl_crystal_F_000             866
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexamethyldisiloxane'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+2.5152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             5198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01260a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549296--1549299.cif.
;
_cod_database_code               1549299
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98488