The First Structurally Characterized Nonorganometallic Titanium(III) Alkoxo-Bridged Dinuclear Complexes
Józef Utko; Szymon Przybylak; Lucjan B. Jerzykiewicz; Krzysztof Mierzwicki; Zdzisław Latajka; Piotr Sobota; Inorganic Chemistry 42 (2003) 267–269; doi:10.1021/ic020622g

data_4312936
_publ_section_title
;
 The First Structurally Characterized Nonorganometallic Titanium(III)
 Alkoxo-Bridged Dinuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              267
_journal_page_last               269
_journal_paper_doi               10.1021/ic020622g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C16 H34 Cl4 O5 Ti2'
_chemical_formula_sum            'C16 H34 Cl4 O5 Ti2'
_chemical_formula_weight         544.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.72(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.116(2)
_cell_length_b                   17.305(3)
_cell_length_c                   16.951(3)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     2353.2(9)
_computing_cell_refinement
' KM4CCD software, version 1.161, Wroclaw 1995-1999'
_computing_data_collection       ' KM4CCD system, Wroclaw 1995-1999'
_computing_data_reduction
' KM4CCD software, version 1.161, Wroclaw 1995-1999'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.734
_diffrn_measured_fraction_theta_max 0.734
_diffrn_measurement_device_type  'Kuma CCDKM4 kappa-axis diffractometer'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11302
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections     =   5.000
Delta(U)/lambda**2                    =   0.000
Highest even order spherical harmonic =       6
Highest odd  order spherical harmonic =       3
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                3836
_reflns_number_total             4283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020622g_2.cif
_cod_data_source_block           "'compound_4_C16H34Cl4O5Ti2'"
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclnic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2353.2(8)
_cod_database_code               4312936
_exptl_absorpt_factor_mur        0.000
_exptl_absorpt_rmerge_before     0.0461
_exptl_absorpt_rmerge_after      0.0435