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

data_4322977
_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            'C22 H34 O S5 Ti2'
_chemical_formula_weight         520.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Dec  8 17:40:20 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.933(6)
_cell_length_b                   18.07(1)
_cell_length_c                   16.253(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      12.1
_cell_volume                     2623(2)
_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      0.02111
_diffrn_orient_matrix_UB_12      0.05246
_diffrn_orient_matrix_UB_13      -0.01576
_diffrn_orient_matrix_UB_21      -0.06736
_diffrn_orient_matrix_UB_22      0.01765
_diffrn_orient_matrix_UB_23      0.04470
_diffrn_orient_matrix_UB_31      0.08690
_diffrn_orient_matrix_UB_32      0.00097
_diffrn_orient_matrix_UB_33      0.03923
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  9.54
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         24.99
_diffrn_standards_decay_%        -0.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.038
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_refine_diff_density_max         -0.37
_refine_diff_density_min         0.36
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.510
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0620
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          1437
_reflns_number_total             5113
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800839_4.cif
_cod_data_source_block           Cp*Ti(OC6H4-i-Pr2)S5
_cod_original_cell_volume        2622(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4322977