Monocyclopentadienyl-Titanium Aryloxide Sulfide Complexes
Andrea V. Firth; Douglas W. Stephan; Inorganic Chemistry 37 (1998) 4726–4731; doi:10.1021/ic9800839

data_4322979
_publ_section_title
;
 Monocyclopentadienyl-Titanium Aryloxide Sulfide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4726
_journal_page_last               4731
_journal_paper_doi               10.1021/ic9800839
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C40 H50 O2 S3 Ti2'
_chemical_formula_weight         754.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.4410(10)
_cell_angle_beta                 101.2400(10)
_cell_angle_gamma                94.5950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8558(3)
_cell_length_b                   15.0095(4)
_cell_length_c                   15.4839(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2062.19(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1248
_diffrn_reflns_av_sigmaI/netI    0.6909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10067
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.570
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.359
_refine_ls_goodness_of_fit_obs   0.866
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.497
_refine_ls_restrained_S_obs      0.866
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_obs          0.0971
_refine_ls_shift/esd_max         0.241
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3280
_refine_ls_wR_factor_obs         0.1984
_reflns_number_observed          1016
_reflns_number_total             6673
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800839_6.cif
_cod_data_source_block           '[CpTi(OC6H4-iPr2)]2(S)(S2)'
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322979