Dichloro{<i>N</i>-[2-(η^5^-indenyl)ethyl]-<i>p</i>-tolylsulfonamido-κ<i>N</i>}titanium
Lensink, Cornelis; Gainsford, Graeme J.; Acta Crystallographica Section E 58 (2002) m296–m297; doi:10.1107/S1600536802007821

data_2201171
_publ_section_title
Dichloro{<i>N</i>-[2-(\h^5^-indenyl)ethyl]-<i>p</i>-tolylsulfonamido-\k<i>N</i>}titanium
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m296
_journal_page_last               m297
_journal_paper_doi               10.1107/S1600536802007821
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ti Cl2 (C18 H17 N O2 S)]'
_chemical_formula_moiety         'C18 H17 Cl2 N O2 S Ti'
_chemical_formula_structural     'Ti (C18 H17 N O2 S) CL2'
_chemical_formula_sum            'C18 H17 Cl2 N O2 S Ti'
_chemical_formula_weight         430.19
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.961(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3761(8)
_cell_length_b                   17.3967(19)
_cell_length_c                   13.9155(15)
_cell_measurement_reflns_used    2012
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      3.7
_cell_volume                     1772.5(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
;
SAINT (Siemens, 1996) and SADABS (Sheldrick, 1996)
;
_computing_molecular_graphics
;
ORTEP in PLATON (Spek, 1990)
;
_computing_publication_material
;
SHELXL97
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.816
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4699
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+3.4344P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                2208
_reflns_number_total             2932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6130.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 (12 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 (12
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 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H17 Cl2 N1 O2 S1 Ti1'
_cod_database_code               2201171
_cod_database_fobs_code          2201171