Structure Determination of a Lithiated Titanium-Sulfone
Jürgen F. K. Müller; Markus Neuburger; Hans-Peter Weber; Journal of the American Chemical Society 121 (1999) 12212–12213; doi:10.1021/ja993048p

data_4116654
_publ_contact_author
;
        M\"uller,  J\"urgen F. K.
        Labor f\"ur Kristallographie
        Institut f\"ur Anorganische Chemie der Universit\"at Basel
        Spitalstrasse 51
        4056 Basel
        Schweiz
;
_publ_contact_author_email       muellerju@ubaclu.unibas.ch
_publ_contact_author_fax         '+41/61/267 10 18'
_publ_contact_author_phone       '+41/61/267 10 26'
_publ_section_title
;
 Structure Determination of a Lithiated Titanium-Sulfone
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12212
_journal_page_last               12213
_journal_paper_doi               10.1021/ja993048p
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' 4(C19 H35 Ti O5 S Si Li) * Cl2 Li2 * 3(C6 H14) '
_chemical_formula_sum            'C94 H182 Cl2 Li6 O20 S4 Si4 Ti4'
_chemical_formula_weight         2177.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             99-08-03
_audit_creation_method           CRYSTALS
_cell_angle_alpha                107.73(4)
_cell_angle_beta                 101.23(5)
_cell_angle_gamma                101.55(6)
_cell_formula_units_Z            2
_cell_length_a                   15.53(2)
_cell_length_b                   18.45(1)
_cell_length_c                   24.71(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      21
_cell_measurement_theta_min      16
_cell_volume                     6354(10)
_diffrn_ambient_temperature      193
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10451
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        11.94
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.88
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0586
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         6055
_refine_ls_R_factor_obs          0.1082
_refine_ls_shift/esd_max         0.334787
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.1259
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_observed          6055
_reflns_number_total             10007
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ja993048p.cif
_cod_data_source_block           Cpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6352(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C94 H182 Li6 Cl2 Ti4 O20 S4 Si4 '
_cod_database_code               4116654