f-Block complexes of a m-terphenyl dithiocarboxylate ligand.
Boreen, Michael A.; Parker, Bernard F.; Hohloch, Stephan; Skeel, Brighton A.; Arnold, John; Dalton transactions (Cambridge, England : 2003) 47 (2018) 96–104; doi:10.1039/c7dt04073c

data_7044873
_publ_section_title
;
 f-Block complexes of a m-terphenyl dithiocarboxylate ligand.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              96
_journal_page_last               104
_journal_paper_doi               10.1039/c7dt04073c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C88 H95 La S6, C7 H8'
_chemical_formula_sum            'C95 H103 La S6'
_chemical_formula_weight         1576.04
_chemical_name_common            (TerphCS2)3La(toluene)
_chemical_name_systematic
'Tris[2,6-bis(4-tert-butylphenyl)phenyldithiocarboxylato]-(toluene) lanthanum(III) toluene solvate'
_chemical_properties_physical    Moisture-sensitive
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-24 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                77.987(3)
_cell_angle_beta                 70.849(3)
_cell_angle_gamma                75.738(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1644(8)
_cell_length_b                   15.2313(8)
_cell_length_c                   21.2845(12)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.63
_cell_volume                     4163.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.441
_diffrn_reflns_theta_min         1.393
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       Block
_exptl_crystal_F_000             1652
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/hexane'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         15364
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+7.5612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13962
_reflns_number_total             15364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04073c2.cif
_cod_data_source_block           7tol
_cod_depositor_comments
'Adding full bibliography for 7044871--7044875.cif.'
_cod_database_code               7044873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              13338