Synthesis, Structure, and Hydroamination Kinetics of (2,2‘-Diaryldipyrrolylmethane)- and Bis(2-arylpyrrolyl)titanium Complexes
Swartz, Douglas L.; Odom, Aaron L.; Organometallics 25 (2006) 6125–; doi:10.1021/om0607088

data_4074497
_publ_section_title
;
 Synthesis, Structure, and Hydroamination Kinetics of
 (2,2&#x2018;-Diaryldipyrrolylmethane)- and Bis(2-arylpyrrolyl)titanium
 Complexes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6125
_journal_paper_doi               10.1021/om0607088
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C28 H24 F12 N4 Ti'
_chemical_formula_weight         692.41
_chemical_name_common            Ti(NMe2)2(2-(3,5-CF3C6H3)pyrrolyl)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.277(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.534(3)
_cell_length_b                   8.1035(12)
_cell_length_c                   19.178(3)
_cell_measurement_temperature    446(2)
_cell_volume                     2928.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24219
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+2.1134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                2697
_reflns_number_total             4215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0607088si20060805_012117.cif
_cod_data_source_block           06009
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2928.5(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4074497