Reactions of cyclopentadienyl-amidinate titanium imido compounds with CO2: cycloaddition-extrusion vs. cycloaddition-insertion
Guiducci, Aldo E.; Boyd, Catherine L.; Clot, Eric; Mountford, Philip; Dalton Transactions  (2009) 5960–5979; doi:10.1039/b901774g

data_7001743
_publ_section_title
;
 Reactions of cyclopentadienyl-amidinate titanium imido compounds with
 CO2: cycloaddition-extrusion vs. cycloaddition-insertion
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              5960
_journal_page_last               5979
_journal_paper_doi               10.1039/b901774g
_journal_year                    2009
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C25 H36 N2 O1 Si2 Ti1 '
_chemical_formula_sum            'C25 H36 N2 O Si2 Ti'
_chemical_formula_weight         484.65
_chemical_melting_point          ?
_chemical_name_common            (C5H4Me)2Ti2(PhC(NSiMe3)2)2(u-O)2
_chemical_name_systematic
;
(C5H4Me)2Ti2{PhC(NSiMe3)2}2(u-O)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                92.248(4)
_cell_angle_beta                 104.045(5)
_cell_angle_gamma                118.207(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1320(4)
_cell_length_b                   10.4210(7)
_cell_length_c                   15.3100(11)
_cell_measurement_reflns_used    22600
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     1359.37(16)
_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_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type
;
Enraf-Nonius DIP2000 image plate diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22600
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             516.836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0253
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5007
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.019533
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
3.83 0.694 3.16 0.710
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0432
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5007
_reflns_number_total             5134
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b901774g.txt
_cod_data_source_block           compound_32
_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 
;
_cod_original_cell_volume        1359.4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C25 H36 N2 O1 Si2 Ti1 '
_cod_database_code               7001743