Reduction of Titanium Supported by aσ-/π-Bonded Tripyrrole Ligand: Ligand C−N Bond Cleavage and Coordination of Olefin and Arene with an Inverse Sandwich Structure
Nikiforov, Grigory B.; Crewdson, Patrick; Gambarotta, Sandro; Korobkov, Ilia; Budzelaar, Peter H. M.; Organometallics 26 (2007) 48–; doi:10.1021/om060908j

data_4072643
_publ_section_title
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 Reduction of Titanium Supported by a\s-/\p-Bonded Tripyrrole
 Ligand:&#x00A0; Ligand C&#x2212;N Bond Cleavage and Coordination of
 Olefin and Arene with an Inverse Sandwich Structure
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_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              48
_journal_paper_doi               10.1021/om060908j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C100 H98 K N6 O4 Ti2'
_chemical_formula_weight         1582.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.737(6)
_cell_angle_beta                 102.825(6)
_cell_angle_gamma                107.977(6)
_cell_formula_units_Z            2
_cell_length_a                   14.919(5)
_cell_length_b                   17.276(6)
_cell_length_c                   18.578(7)
_cell_measurement_reflns_used    301
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      1.33
_cell_volume                     4132(3)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.321
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     999
_refine_ls_number_reflns         14074
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+3.7360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                9701
_reflns_number_total             14074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060908jsi20061004_121133.cif
_cod_data_source_block           sg2921
_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 'n/a' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072643