{<i>N</i>-[2-(η^5^-Cyclopentadienyl)ethyl]-4-toluenesulfonamido-<i>N</i>,<i>O</i>}(tetrahydrofuran-<i>O</i>)bis(trifluoromethanesulfonato-<i>O</i>)titanium(II)
Lensink, Cornelis; Gainsford, Graeme J.; Baxter, Neville I.; Acta Crystallographica Section C 57 (2001) 366–367; doi:10.1107/S0108270100020515

data_2011917
_publ_section_title
{<i>N</i>-[2-(\h^5^-Cyclopentadienyl)ethyl]-4-toluenesulfonamido-<i>N</i>,<i>O</i>}(tetrahydrofuran-<i>O</i>)bis(trifluoromethanesulfonato-<i>O</i>)titanium(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              366
_journal_page_last               367
_journal_paper_doi               10.1107/S0108270100020515
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ti (C F3 O3 S)2 (C4 H8 O) (C14 H15 N O2 S)]'
_chemical_formula_moiety         'C20 H23 F6 N O9 S3 Ti'
_chemical_formula_sum            'C20 H23 F6 N O9 S3 Ti'
_chemical_formula_weight         679.47
_chemical_name_systematic
;
{N-[2-(\h^5^-cyclopentadienyl)ethyl]-4-toluenesulfonamido-N,O}
(tetrahydrofuran-O)bis(trifluoromethanesulfonato-O)titanium(II)
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 116.939(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.674(7)
_cell_length_b                   7.653(2)
_cell_length_c                   19.211(6)
_cell_measurement_reflns_used    8118
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.54
_cell_volume                     2709.7(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
'SAINT (Siemens, 1996) and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics
;
WINGX (Farrugia, 1999) and ORTEP3 for Windows (Farrugia, 1997), based on
ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Siemens SMART 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     .71073
_diffrn_reflns_av_R_equivalents  .089
_diffrn_reflns_av_sigmaI/netI    .064
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33169
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .638
_exptl_absorpt_correction_T_max  .775
_exptl_absorpt_correction_T_min  .465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .40
_refine_diff_density_max         .56
_refine_diff_density_min         -.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .964
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .120
_reflns_number_gt                3496
_reflns_number_total             5499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1308.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 (26
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23 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 (26
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23
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 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (100
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (242
times).

'_geom_torsion_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 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2709.6(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011917
_cod_database_fobs_code          2011917