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

data_4322980
_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            'C34 H44 Cl2 O2 Ti2'
_chemical_formula_weight         651.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Oct 14 17:49:30 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.513(3)
_cell_length_b                   17.003(2)
_cell_length_c                   16.112(3)
_cell_measurement_temperature    296.2
_cell_volume                     3427.5(11)
_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      0.03130
_diffrn_orient_matrix_UB_12      -0.07254
_diffrn_orient_matrix_UB_13      0.01086
_diffrn_orient_matrix_UB_21      -0.05393
_diffrn_orient_matrix_UB_22      -0.04290
_diffrn_orient_matrix_UB_23      -0.00317
_diffrn_orient_matrix_UB_31      0.00591
_diffrn_orient_matrix_UB_32      -0.00748
_diffrn_orient_matrix_UB_33      -0.08657
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  9.91
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6578
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        -2.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.019
_refine_diff_density_max         -0.37
_refine_diff_density_min         0.59
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.770
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1888
_refine_ls_R_factor_obs          0.0690
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0540
_reflns_number_observed          1888
_reflns_number_total             6578
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800839_7.cif
_cod_data_source_block           '[CpTi(OC6H4-iPr2)Cl]2'
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 84 times.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3427.5(9)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C34 H44 O2 Cl2 Ti2'
_cod_database_code               4322980