Bis(μ-2-hydroxymethyl-2-methylpropane-1,3-diolato)bis[dichloridotitanium(IV)] diethyl ether disolvate
Nielson, Alastair J.; Shen, Chaohong; Waters, Joyce M.; Acta Crystallographica Section E 69 (2013) m676–m677; doi:10.1107/S1600536813031504

data_2238875
_publ_section_title
;
 Bis(\m-2-hydroxymethyl-2-methylpropane-1,3-diolato)bis[dichloridotitanium(IV)]
 diethyl ether disolvate
;
_journal_coeditor_code           HG5360
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m676
_journal_page_last               m677
_journal_paper_doi               10.1107/S1600536813031504
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ti2 Cl4 (C5 H10 O3)2], 2C4 H10 O'
_chemical_formula_moiety         'C10 H20 O6 Cl4 Ti2, 2(C4 H10 O)'
_chemical_formula_sum            'C18 H40 Cl4 O8 Ti2'
_chemical_formula_weight         622.10
_chemical_name_systematic
;Bis(\m-2-hydroxymethyl-2-methylpropane-1,3-diolato)bis[dichloridotitanium(IV)]
diethyl ether 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                71.3510(10)
_cell_angle_beta                 82.0230(10)
_cell_angle_gamma                66.7570(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9617(3)
_cell_length_b                   9.6379(4)
_cell_length_c                   10.5783(5)
_cell_measurement_reflns_used    5595
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     706.60(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector \w 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6510
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.266
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0325P)^2^+0.2355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2417
_reflns_number_total             2661
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5360.cif
_cod_data_source_block           I
_cod_database_code               2238875