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_7001741
_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
;
?
;
_chemical_formula_moiety         ' C31 H47 N3 Si2 Ti1 '
_chemical_formula_sum            'C31 H47 N3 Si2 Ti'
_chemical_formula_weight         565.81
_chemical_name_common            (Ti(C5Me5)(N-2,6-C6H3Me2)(PhC(NSiMe3)2))
_chemical_name_systematic
;
[Ti(C5Me5)(N-2,6-C6H3Me2){PhC(NSiMe3)2}]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.92(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.672(5)
_cell_length_b                   15.361(2)
_cell_length_c                   18.018(7)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3172.0(19)
_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 0.875
_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  0.04
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18449
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         4.08
_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    0.37
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'fragment '
_exptl_crystal_F_000             1217.66
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_ref   1.0617
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
15.3 -13.3 11.8
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0489
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4392
_reflns_number_total             6934
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b901774g.txt
_cod_data_source_block           compound_14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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_cell_volume        3172(1)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C31 H47 N3 Si2 Ti1 '
_cod_database_code               7001741