Pendant Arm Functionalized Benzamidinate Titanium Imido Compounds: Experimental and Computational Studies of Their Reactions with CO~2~
Boyd, Catherine L.; Clot, Eric; Guiducci, Aldo E.; Mountford, Philip; Organometallics 24 (2005) 2347–2367; doi:10.1021/om049026f

data_1100810
_publ_section_title
;
 Pendant Arm Functionalized Benzamidinate Titanium Imido Compounds:
 Experimental and Computational Studies of Their Reactions with CO~2~
;
_journal_coden_ASTM              ORGND7
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2347
_journal_page_last               2367
_journal_paper_doi               10.1021/om049026f
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source
;
 [Ti(N-t-Bu){Me3SiNC(C6H5)NCH2CH2NMe2}Cl] + CO2
;
_chemical_formula_moiety         ' C40 H62 N6 O2 Si2 Ti2 '
_chemical_formula_sum            'C40 H62 N6 O2 Si2 Ti2'
_chemical_formula_weight         810.95
_chemical_melting_point          ?
_chemical_name_systematic
;
 [Ti2(mu-O)2(C5H4Me)2{Me3SiNC(C6H5)NCH2CH2NMe2}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
_atom_sites_solution_secondary   'Fourier difference maps'
_cell_angle_alpha                108.200(1)
_cell_angle_beta                 94.168(1)
_cell_angle_gamma                90.162(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7045(4)
_cell_length_b                   16.1774(4)
_cell_length_c                   22.8120(8)
_cell_measurement_reflns_used    13497
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      2.910
_cell_volume                     4440.5
_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 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26452
_diffrn_reflns_theta_max         24.06
_diffrn_reflns_theta_min         2.98
_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    0.45
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       51.9(74)
_refine_ls_extinction_method
;
 Larson 1970 Crystallographic Computing eq 22
;
_refine_ls_goodness_of_fit_ref   0.2534
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           blocked
_refine_ls_number_parameters     939
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.0025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0575
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6099
_reflns_number_total             13969
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            om049026fsi20041209_070538.cif
_cod_data_source_block           10a
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'unit weights' was changed to
'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z 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        ' C40 H62 N6 O2 Si2 Ti2 '
_cod_database_code               1100810