Mononuclear Ti[triple bond, length as m-dash]N complexes formed by the facile multiple deprotonation of H(3)N.B(C(6)F(5))(3): the importance of chloride ligands.
Fuller, Anna-Marie; Clegg, William; Harrington, Ross W; Hughes, David L; Lancaster, Simon J; Chemical communications (Cambridge, England)  (2008) 5776–5778; doi:10.1039/b812785a

data_7103537
_publ_section_title
;
 Mononuclear Ti[triple bond, length as m-dash]N complexes formed by the
 facile multiple deprotonation of H(3)N.B(C(6)F(5))(3): the importance
 of chloride ligands.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5776
_journal_page_last               5778
_journal_paper_doi               10.1039/b812785a
_journal_year                    2008
_chemical_formula_moiety
;
C22 H14 B Cl2 F15 N3 Ti +, C8 H26 Cl N4 Ti -,0.5 C H2 Cl2
;
_chemical_formula_structural
;
[TiCl(NH(CH3)2)2(N(CH3)2)2]+ [TiCl2(NH(CH3)2)2NB(C6F5)3]- 0.5(CH2Cl2)
;
_chemical_formula_sum            'C30.5 H41 B Cl4 F15 N7 Ti2'
_chemical_formula_weight         1039.11
_chemical_name_common
;
(TiCl(NH(CH3)2)2(N(CH3)2)2)+ (TiCl2(NH(CH3)2)2NB(C6F5)3)- 0.5(CH2Cl2)
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.136(13)
_cell_angle_beta                 72.104(13)
_cell_angle_gamma                82.074(13)
_cell_formula_units_Z            2
_cell_length_a                   10.756(13)
_cell_length_b                   13.228(16)
_cell_length_c                   16.627(19)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.27
_cell_volume                     2189(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 12008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6393
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22679
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         12204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                8579
_reflns_number_total             12204
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b812785a.txt
_cod_data_source_block           annaf45
_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 
;
_cod_original_formula_sum        'C30.5 H41 B1 Cl4 F15 N7 Ti2'
_cod_database_code               7103537