Arene-ligated heteroleptic terphenolate complexes of thorium.
McKinven, Jamie; Nichol, Gary S.; Arnold, Polly L.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17416–17421; doi:10.1039/c4dt02995j

data_7032885
_publ_section_title
;
 Arene-ligated heteroleptic terphenolate complexes of thorium.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17416
_journal_page_last               17421
_journal_paper_doi               10.1039/c4dt02995j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C52 H68 B2 O4 Th, C7 H8'
_chemical_formula_sum            'C59 H76 B2 O4 Th'
_chemical_formula_weight         1102.85
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                99.860(2)
_cell_angle_beta                 98.224(2)
_cell_angle_gamma                98.203(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3108(2)
_cell_length_b                   12.9109(3)
_cell_length_c                   12.9173(2)
_cell_measurement_reflns_used    17770
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.0660
_cell_measurement_theta_min      4.4450
_cell_volume                     1331.50(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Siemans, 1995)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22296
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.208
_diffrn_reflns_theta_min         3.525
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.362
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       plates
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.0821
_exptl_crystal_size_mid          0.0415
_exptl_crystal_size_min          0.0239
_refine_diff_density_max         2.272
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 2821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8365
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+1.2367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.512
_reflns_Friedel_fraction_full    0.554
_reflns_Friedel_fraction_max     0.508
_reflns_number_gt                8360
_reflns_number_total             8365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02995j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7032884--7032888.cif.'
_cod_database_code               7032885
_shelxl_version_number           2014-3
_shelx_res_checksum              21455