A Polymeric Binary Titanium(IV) Sulfide and Its Conversion to Molecular Lewis Base Adducts
Atul K. Verma; Jun-Hong Chou; Thomas B. Rauchfuss; Inorganic Chemistry 37 (1998) 5960–5963; doi:10.1021/ic980568x

data_4323130
_publ_section_title
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 A Polymeric Binary Titanium(IV) Sulfide and Its Conversion to Molecular
 Lewis Base Adducts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5960
_journal_page_last               5963
_journal_paper_doi               10.1021/ic980568x
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C20 H30 N10 O S6 Ti2'
_chemical_formula_weight         714.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
95-11-29   text and data added, srw
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.538(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8517(14)
_cell_length_b                   17.597(3)
_cell_length_c                   19.766(3)
_cell_measurement_temperature    198(2)
_cell_volume                     3036.3(8)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens 3-circle platform'
_diffrn_measurement_method       'CCD area detector frames'
_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  0.1605
_diffrn_reflns_av_sigmaI/netI    0.2228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10756
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         24
_exptl_absorpt_coefficient_mu    0.973
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_obs          0.0981
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+11.1348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1776
_refine_ls_wR_factor_obs         0.1407
_reflns_number_observed          2038
_reflns_number_total             4275
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980568x_1.cif
_cod_data_source_block           w69ra-14
_cod_depositor_comments
;
 Removing the _chemical_name_systematic data item since it did not contain
 the systematic name of the compound and the same information was already
 given in the _audit_update_record data item.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+11.1348P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+11.1348P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323130