Di-μ-chlorido-bis[dichlorido(<i>N</i>,<i>N</i>-diethylacetamidinato)(<i>N</i>,<i>N</i>-diethylacetamidine)titanium(IV)] acetonitrile disolvate
Straessler, Nicholas A.; Caudle, M. Tyler; Groy, Thomas L.; Acta Crystallographica Section E 64 (2008) m20–m20; doi:10.1107/S1600536807062022

data_2217201
_publ_section_title
;Di-\m-chlorido-bis[dichlorido(<i>N</i>,<i>N</i>-diethylacetamidinato)(<i>N</i>,<i>N</i>-diethylacetamidine)titanium(IV)]
 acetonitrile disolvate
;
_journal_coeditor_code           LX2036
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m20
_journal_page_last               m20
_journal_paper_doi               10.1107/S1600536807062022
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ti2 Cl6 (C6 H13 N2)2 (C6 H14 N2)2], 2C2 H3 N'
_chemical_formula_moiety         'C24 H54 Cl6 N8 Ti2 , 2C2 H3 N'
_chemical_formula_sum            'C28 H60 Cl6 N10 Ti2'
_chemical_formula_weight         845.36
_chemical_name_systematic
;
Di-\m-chlorido-bis[dichlorido(N,N-diethylacetamidinato)(N,N-
diethylacetamidine)titanium(IV)] acetonitrile disolvate
;
_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                95.6800(10)
_cell_angle_beta                 105.1920(10)
_cell_angle_gamma                106.9380(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6217(6)
_cell_length_b                   11.1812(7)
_cell_length_c                   11.2298(8)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.959
_cell_measurement_theta_min      4.648
_cell_volume                     1095.03(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAIN(Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2003b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2003b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scan'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8928
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                2999
_reflns_number_total             3871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2036.cif
_cod_data_source_block           I
_cod_database_code               2217201
_cod_database_fobs_code          2217201