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

data_4322976
_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            'C62 H74 O5 S Ti2'
_chemical_formula_weight         1027.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Oct  8 10:27:15 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.28(4)
_cell_angle_beta                 102.53(4)
_cell_angle_gamma                114.62(3)
_cell_formula_units_Z            2
_cell_length_a                   15.101(8)
_cell_length_b                   17.614(5)
_cell_length_c                   13.044(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      16.8
_cell_volume                     3000(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.05410
_diffrn_orient_matrix_UB_12      -0.00849
_diffrn_orient_matrix_UB_13      0.04945
_diffrn_orient_matrix_UB_21      0.02084
_diffrn_orient_matrix_UB_22      -0.01678
_diffrn_orient_matrix_UB_23      -0.06307
_diffrn_orient_matrix_UB_31      0.04934
_diffrn_orient_matrix_UB_32      0.06128
_diffrn_orient_matrix_UB_33      0.00856
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  9.31
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_number            9096
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -22.91
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             1092.00
_exptl_crystal_size_max          0.022
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_refine_diff_density_max         -0.45
_refine_diff_density_min         0.56
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0930
_refine_ls_shift/esd_max         0.3310
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0780
_reflns_number_observed          2413
_reflns_number_total             9096
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800839_3.cif
_cod_data_source_block           '[CpTi(OC6H4-i-Pr2)2]2S'
_cod_original_cell_volume        2999(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4322976