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_4074673
_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_formula_moiety         ' C34 H47 N4 O1 Ti1 '
_chemical_formula_sum            'C34 H47 N4 O Ti'
_chemical_formula_weight         575.68
_chemical_name_systematic
;
 [Ti(C5Me5){OC(NC6H5)N(2,6-C6H3Me2)}{MeC(N-iPr)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             01-12-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                82.229(1)
_cell_angle_beta                 78.344(1)
_cell_angle_gamma                84.112(1)
_cell_formula_units_Z            2
_cell_length_a                   9.5758(3)
_cell_length_b                   9.9197(3)
_cell_length_c                   17.2651(6)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1586.63(9)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin, Prout and Pearce, 1996)'
_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      150
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12115
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.91
_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    0.30
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             618.57
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_ref   1.0488
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.002150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
 1.50    0.337    0.646    -.281    -.398E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0919
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3842
_reflns_number_total             7104
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            om050784vsi20051206_014226.cif
_cod_data_source_block           compound_23
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C34 H47 N4 O1 Ti1 '
_cod_database_code               4074673