Bis[η5-tetramethyl(trimethylsilyl)cyclopentadienyl]titanium(II) and Its π-Complexes with Bis(trimethylsilyl)acetylene and Ethylene
Horáček, Michal; Kupfer, Volkmar; Thewalt, Ulf; Štěpnička, Petr; Polášek, Miroslav; Mach, Karel; Organometallics 18 (1999) 3572–; doi:10.1021/om990286k

data_4077799
_publ_section_title
;
 Bis[\h5-tetramethyl(trimethylsilyl)cyclopentadienyl]titanium(II) and Its
 \p-Complexes with Bis(trimethylsilyl)acetylene and Ethylene
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3572
_journal_paper_doi               10.1021/om990286k
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C24 H42 Si2 Ti'
_chemical_formula_weight         434.66
_chemical_name_systematic
; 
  [\h^5^(1-trimethylsilyl-2,3,4,5-tetramethyl-cyclopentadienyl)]-titanium(II)  
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.087(3)
_cell_length_b                   11.5738(17)
_cell_length_c                   16.137(3)
_cell_measurement_reflns_used    8010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.39
_cell_volume                     2631.0(8)
_computing_cell_refinement       'CELL, STOE (1996)'
_computing_data_collection       'EXPOSE, STOE (1996)'
_computing_data_reduction        'X-RED, STOE (1996)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.455
_diffrn_measured_fraction_theta_max 0.455
_diffrn_measurement_device_type  'STOE IPDS, imaging plate system'
_diffrn_measurement_method       oscillation
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8010
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-pink
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+3.3119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                925
_reflns_number_total             1085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990286k.cif
_cod_data_source_block           comp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not performed' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+3.3119P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+3.3119P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-05-03
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        2631.1(8)
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               4077799