Synthesis of a Bis(thiophenolate)pyridine Ligand and Its Titanium, Zirconium, and Tantalum Complexes.
Lenton, Taylor N.; VanderVelde, David G.; Bercaw, John E.; Organometallics 31 (2012) 7492–7499; doi:10.1021/om300789h

data_4087350
_publ_section_title
;
 Synthesis of a Bis(thiophenolate)pyridine Ligand and Its Titanium,
 Zirconium, and Tantalum Complexes.
;
_journal_name_full               Organometallics
_journal_page_first              7492
_journal_page_last               7499
_journal_paper_doi               10.1021/om300789h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C25 H31 Cl N3 S2 Ta, 0.5(C6 H6)'
_chemical_formula_sum            'C28 H34 Cl N3 S2 Ta'
_chemical_formula_weight         693.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.852(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.2002(12)
_cell_length_b                   13.4469(6)
_cell_length_c                   14.7030(7)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.86
_cell_measurement_theta_min      2.30
_cell_volume                     5456.6(4)
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 14 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            162177
_diffrn_reflns_theta_full        48.32
_diffrn_reflns_theta_max         48.32
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.302
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            Orange/red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.116
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_number_parameters     453
_refine_ls_number_reflns         25930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.464
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0302
_reflns_number_gt                21337
_reflns_number_total             25930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300789h_3.cif
_cod_data_source_block           tnl05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4087350