μ-Oxido-bis[dichlorido(diethylamido-κ<i>N</i>)(diethylamine-κ<i>N</i>)titanium(IV)]
Straessler, Nicholas A.; Caudle, M. Tyler; Groy, Thomas L.; Acta Crystallographica Section E 63 (2007) m2563–m2563; doi:10.1107/S1600536807044832

data_2215534
_publ_section_title
\m-Oxido-bis[dichlorido(diethylamido-\k<i>N</i>)(diethylamine-\k<i>N</i>)titanium(IV)]
_journal_coeditor_code           HG2295
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2563
_journal_page_last               m2563
_journal_paper_doi               10.1107/S1600536807044832
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti2 (C4 H10 N)2 Cl4 O (C4 H11 N)2]'
_chemical_formula_moiety         'C16 H42 Cl4 N4 O Ti2'
_chemical_formula_sum            'C16 H42 Cl4 N4 O Ti2'
_chemical_formula_weight         544.14
_chemical_name_systematic
;
\m-Oxo-bis[dichlorido(diethylamido-\kN)(diethylamine-\kN)titanium(IV)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.973(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.204(3)
_cell_length_b                   10.131(2)
_cell_length_c                   20.795(5)
_cell_measurement_reflns_used    3400
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      49.157
_cell_measurement_theta_min      4.482
_cell_volume                     2739.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (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
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10591
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1446
_reflns_number_total             2421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2295.cif
_cod_data_source_block           I
_cod_original_cell_volume        2739.7(10)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2215534
_cod_database_fobs_code          2215534