Chloro(η^5^-cyclopentadienyl){[η^5^:η^1^-2-(<i>p</i>-tolylsulfonamido)ethyl]cyclopentadienyl}titanium
Lensink, Cornelis; Gainsford, Graeme J.; Acta Crystallographica Section E 58 (2002) m267–m268; doi:10.1107/S160053680200781X

data_2201170
_publ_section_title
Chloro(\h^5^-cyclopentadienyl){[\h^5^:\h^1^-2-(<i>p</i>-tolylsulfonamido)ethyl]cyclopentadienyl}titanium
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m268
_journal_paper_doi               10.1107/S160053680200781X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ti Cl (C5 H5) (C14 H15 N1 O2 S)]'
_chemical_formula_moiety         'C19 H20 Cl1 N1 O2 S1 Ti1'
_chemical_formula_structural     'Ti1 (C19 H20 N O2 S) Cl1'
_chemical_formula_sum            'C19 H20 Cl N O2 S Ti'
_chemical_formula_weight         409.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.678(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9620(18)
_cell_length_b                   18.734(2)
_cell_length_c                   11.6482(15)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.9
_cell_volume                     1717.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
;
SAINT (Siemens, 1996) and SADABS (Sheldrick, 1996)
;
_computing_molecular_graphics
;
ORTEP-3 in WinGX (Farrugia, 1997, 1999)
;
_computing_publication_material
;
SHELXL97
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      149(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6268
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.039P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                1746
_reflns_number_total             2551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6129.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1717.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H20 Cl1 N1 O2 S1 Ti1'
_cod_database_code               2201170
_cod_database_fobs_code          2201170