The nature of aryloxide and arylsulfide ligand bonding in dimethyltitanium complexes containing cyclopentadienyl ligation.
Manz, Thomas A.; Fenwick, Andrew E.; Phomphrai, Khamphee; Rothwell, Ian P.; Thomson, Kendall T.; Dalton transactions (Cambridge, England : 2003)  (2005) 668–674; doi:10.1039/b412455c

data_7007920
_publ_section_title
;
 The nature of aryloxide and arylsulfide ligand bonding in
 dimethyltitanium complexes containing cyclopentadienyl ligation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              668
_journal_page_last               674
_journal_paper_doi               10.1039/b412455c
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H34 S1 Ti1'
_chemical_formula_sum            'C22 H34 S Ti'
_chemical_formula_weight         378.48
_chemical_name_systematic        ' ?'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             2-10-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.689(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.440(3)
_cell_length_b                   8.3708(3)
_cell_length_c                   15.9783(13)
_cell_measurement_reflns_used    11077
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      1
_cell_volume                     4232.9(5)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLATON (Spek, 1997)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR2002,_Burla_et_al.,_2003)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.9259
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11077
_diffrn_reflns_theta_max         23.77
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
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_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.90
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
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_refine_ls_R_factor_gt           0.077
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.187
_refine_ls_wR_factor_ref         0.204
_reflns_Friedel_coverage         0.8443
_reflns_number_gt                5338
_reflns_number_total             5986
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b412455c.txt
_cod_data_source_block           AF3113
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C22 H34 S1 Ti1'
_cod_database_code               7007920