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_4087348
_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         'C21 H23 N3 S2 Zr'
_chemical_formula_sum            'C21 H23 N3 S2 Zr'
_chemical_formula_weight         472.76
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.0329(3)
_cell_length_b                   19.9615(7)
_cell_length_c                   26.0925(9)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.79
_cell_measurement_theta_min      2.84
_cell_volume                     4183.9(3)
_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; 11 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            96549
_diffrn_reflns_theta_max         39.67
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.099
_refine_ls_number_parameters     336
_refine_ls_number_reflns         12489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.099
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                9345
_reflns_number_total             12489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300789h_1.cif
_cod_data_source_block           tnl01
_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.

'_refine_ls_weighting_scheme' value 'Sigma' changed to 'sigma'
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      Pbca
_cod_database_code               4087348