Reactions of Cyclopentadienyl-Amidinate Titanium Imido Compounds with CS2, COS, Isocyanates, and Other Unsaturated Organic Compounds
Guiducci, Aldo E.; Boyd, Catherine L.; Mountford, Philip; Organometallics 25 (2006) 1167–1187; doi:10.1021/om050784v

data_4074671
_publ_section_title
;
 Reactions of Cyclopentadienyl-Amidinate Titanium Imido Compounds with
 CS2, COS, Isocyanates, and Other Unsaturated Organic Compounds
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1167
_journal_page_last               1187
_journal_paper_doi               10.1021/om050784v
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source
;
 [Ti(N-t-Bu)(C5H4Me){PhC(NSiMe3)2}] + CS2
;
_chemical_formula_moiety         ' C38 H60 N4 S2 Si4 Ti2 '
_chemical_formula_sum            'C38 H60 N4 S2 Si4 Ti2'
_chemical_formula_weight         845.18
_chemical_name_systematic
;
 [Ti(mu-S)(C5H4Me){PhC(NSiMe3)2}]2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-09-05
_cell_angle_alpha                93.934(6)
_cell_angle_beta                 94.552(8)
_cell_angle_gamma                115.495(8)
_cell_formula_units_Z            1
_cell_length_a                   9.416(1)
_cell_length_b                   10.684(2)
_cell_length_c                   12.409(2)
_cell_measurement_reflns_used    7160
_cell_measurement_temperature    175
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     1115.9(3)
_computing_cell_refinement
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection       'DIP2000 software Xpress(MAC Science,1989)'
_computing_data_reduction
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-nonius DIP2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7160
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     'None required'
_refine_ls_goodness_of_fit_obs   1.0971
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0636
_refine_ls_shift/esd_max         0.0290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0534
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          2379
_reflns_number_total             2555
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om050784vsi20051206_014142.cif
_cod_data_source_block           compound_13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1115.9
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C38 H60 N4 S2 Si4 Ti2 '
_cod_database_code               4074671