Crystal structures of two <i>ansa</i>-titanocene trifluoromethanesulfonate complexes bearing the Me~2~Si(C~5~Me~4~)~2~ ligand
Kessler, Monty; Godemann, Christian; Spannenberg, Anke; Beweries, Torsten; Acta Crystallographica Section E 72 (2016) 1833–1835; doi:10.1107/S2056989016018363

data_2241959
_publ_section_title
;
 Crystal structures of two <i>ansa</i>-titanocene
 trifluoromethanesulfonate complexes bearing the Me~2~Si(C~5~Me~4~)~2~
 ligand
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1833
_journal_page_last               1835
_journal_paper_doi               10.1107/S2056989016018363
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ti (C F3 O3 S) (C20 H30 Si) Cl]'
_chemical_formula_moiety         'C21 H30 Cl F3 O3 S Si Ti'
_chemical_formula_sum            'C21 H30 Cl F3 O3 S Si Ti'
_chemical_formula_weight         530.95
_chemical_name_systematic
Chlorido[dimethylbis(\h^5^-tetramethylcyclopentadienyl)silane](trifluoromethanesulfonato-\k<i>O</i>)titanium(IV)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.9841(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0958(3)
_cell_length_b                   15.8656(5)
_cell_length_c                   14.5544(5)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.74
_cell_volume                     2329.87(13)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34539
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.899
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+1.5546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                5121
_reflns_number_total             5616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5199sup1.cif
_cod_data_source_block           2
_cod_database_code               2241959
_shelx_hkl_checksum              34256
_shelx_res_checksum              84870
_shelxl_version_number           2.014
_cod_database_fobs_code 2241959