Dichloro{<i>N</i>-[3-(η^5^-cyclopentadienyl)propyl]-4-toluenesulfonamido-κ^2^<i>N</i>,<i>O</i>}titanium(IV)
Lensink, Cornelis; Gainsford, Graeme J.; Brandsma, Menno J. R.; Acta Crystallographica Section C 58 (2002) m529–m530; doi:10.1107/S0108270102016785

data_2013055
_publ_section_title
Dichloro{<i>N</i>-[3-(\h^5^-cyclopentadienyl)propyl]-4-toluenesulfonamido-\k^2^<i>N</i>,<i>O</i>}titanium(IV)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m529
_journal_page_last               m530
_journal_paper_doi               10.1107/S0108270102016785
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ti (C15 H17 N O2 S) Cl2]'
_chemical_formula_moiety         'C15 H17 Cl2 N O2 S Ti'
_chemical_formula_structural     '[Ti (C15 H17 N O2 S) Cl2]'
_chemical_formula_sum            'C15 H17 Cl2 N O2 S Ti'
_chemical_formula_weight         394.16
_chemical_name_systematic
;
Dichloro-{N-[3-(\h^5^-cyclopentadienyl)propyl]-4-toluenesulfonamido-
\k^2^N,O}titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.009(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.986(3)
_cell_length_b                   7.441(2)
_cell_length_c                   13.488(5)
_cell_measurement_reflns_used    3192
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.7
_cell_volume                     1654.1(8)
_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 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Make Model 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  0.026
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20524
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.039P)^2^+0.611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                3044
_reflns_number_total             3386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1393.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 (8 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 (8
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 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013055
_cod_database_fobs_code          2013055