The titanium‒thiolate complex [Li(C~4~H~8~O)~4~][Ti~2~(SC~6~H~5~)~9~]
Puke, Carsten; Schmengler, Kai; Kirschbaum, Kristin; Conrad, Olaf; Giolando, Dean M.; Acta Crystallographica Section C 56 (2000) e542–e542; doi:10.1107/S0108270100014979

data_2011633
_publ_section_title
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 The titanium--thiolate complex [Li(C~4~H~8~O)~4~][Ti~2~(SC~6~H~5~)~9~]
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e542
_journal_page_last               e542
_journal_paper_doi               10.1107/S0108270100014979
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Li (C4 H8 O)4] [Ti2 (C6 H5 S)9]'
_chemical_formula_moiety         'C16 H32 Li1 O4 1+, C54 H45 S9 Ti2 1-'
_chemical_formula_structural     '[Li(C4H8O1)4][Ti2(C6H5S1)9]'
_chemical_formula_sum            'C70 H77 Li O4 S9 Ti2'
_chemical_formula_weight         1372.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.096(3)
_cell_length_b                   19.096(3)
_cell_length_c                   19.096(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      8.34
_cell_measurement_theta_min      7.40
_cell_volume                     6963.5(19)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0583
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2511
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        .11
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .545
_exptl_absorpt_correction_T_max  .897
_exptl_absorpt_correction_T_min  .885
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .570
_refine_diff_density_min         -.267
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   .05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          .0699
_refine_ls_R_factor_gt           .0462
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0892P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1269
_reflns_number_gt                1802
_reflns_number_total             2511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0422.cif
_cod_data_source_block           I
_cod_original_cell_volume        6963.9(19)
_cod_original_formula_sum        'C70 H77 Li1 O4 S9 Ti2'
_cod_database_code               2011633
_cod_database_fobs_code          2011633