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_1100811
_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_formula_moiety         'C42 H66 N6 O2 Si2 Ti2'
_chemical_formula_sum            'C42 H66 N6 O2 Si2 Ti2'
_chemical_formula_weight         838.99
_chemical_name_systematic
;
 [Ti2(mu-O)2(C5H4Me)2{Me3SiNC(C6H5)NCH2CH2CH2NMe2}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
_cell_angle_alpha                72.8419(8)
_cell_angle_beta                 76.2046(8)
_cell_angle_gamma                72.8192(9)
_cell_formula_units_Z            1
_cell_length_a                   9.3597(2)
_cell_length_b                   10.7886(2)
_cell_length_c                   12.1749(3)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1106.74(4)
_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_structure_refinement  'CRYSTALS Issue 10 (Watkin et al, 1996)'
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9040
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_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  0.914
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       127.4(354)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         0.0025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Chebychev polynomial'
_refine_ls_wR_factor_obs         0.0387
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          3814
_reflns_number_total             4955
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om049026fsi20041209_070538.cif
_cod_data_source_block           11a
_cod_depositor_comments
;
 Changing the values of the _chemical_formula_sum and _chemical_formula_moiety
 from ' C44 H66 N6 O2 Si2 Ti2' to 'C42 H66 N6 O2 Si2 Ti2' after consulting the
 original publication.

 Antanas Vaitkus,
 2017-09-09

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:

'_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_moiety     ' C44 H66 N6 O2 Si2 Ti2'
_cod_original_formula_sum        ' C44 H66 N6 O2 Si2 Ti2'
_cod_database_code               1100811