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_4087349
_publ_section_title
;
 Synthesis of a Bis(thiophenolate)pyridine Ligand and Its Titanium,
 Zirconium, and Tantalum Complexes.
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_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         'C23 H29 N4 S2 Ta'
_chemical_formula_sum            'C23 H29 N4 S2 Ta'
_chemical_formula_weight         606.57
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.1340(9)
_cell_length_b                   54.087(2)
_cell_length_c                   7.3160(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.43
_cell_measurement_theta_min      2.32
_cell_volume                     9154.1(6)
_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_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       102
_diffrn_reflns_limit_k_min       -102
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            61567
_diffrn_reflns_theta_max         42.43
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    5.003
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_number_parameters     387
_refine_ls_number_reflns         13684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                13181
_reflns_number_total             13684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300789h_2.cif
_cod_data_source_block           tnl04
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Fdd2
_cod_database_code               4087349