{<i>N</i>,<i>N</i>-Bis[bis(2,2,2-trifluoroethoxy)phosphanyl]methylamine-κ^2^<i>P</i>,<i>P</i>'}bis(η^5^-cyclopentadienyl)titanium(II)
Haehnel, Martin; Hansen, Sven; Spannenberg, Anke; Beweries, Torsten; Acta Crystallographica Section E 69 (2013) m346–; doi:10.1107/S1600536813014244

data_2237776
_publ_section_title
;
 {<i>N</i>,<i>N</i>-Bis[bis(2,2,2-trifluoroethoxy)phosphanyl]methylamine-\k^2^<i>P</i>,<i>P</i>'}bis(\h^5^-cyclopentadienyl)titanium(II)
;
_journal_coeditor_code           BT6910
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m346
_journal_paper_doi               10.1107/S1600536813014244
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ti (C5 H5)2 (C9 H11 F12 N O4 P2)]'
_chemical_formula_moiety         'C19 H21 F12 N O4 P2 Ti'
_chemical_formula_sum            'C19 H21 F12 N O4 P2 Ti'
_chemical_formula_weight         665.21
_chemical_name_systematic
{<i>N</i>,<i>N</i>-Bis[bis(2,2,2-trifluoroethoxy)phosphanyl]methylamine-\k^2^<i>P</i>,<i>P</i>'}bis(\h^5^-cyclopentadienyl)titanium(II)
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6494(2)
_cell_length_b                   20.0535(3)
_cell_length_c                   8.76940(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.54
_cell_volume                     2576.20(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            60903
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+1.9223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2988
_reflns_number_total             3420
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt6910.cif
_cod_data_source_block           I
_cod_database_code               2237776
_cod_database_fobs_code          2237776