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_4323131
_publ_section_title
;
 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            'C12 H18 N6 S4 Ti'
_chemical_formula_weight         422.46
_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
_audit_update_record
;
95-11-29   text and data added, srw
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.265(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.92050(10)
_cell_length_b                   10.1979(2)
_cell_length_c                   23.4470(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      3.0
_cell_volume                     2120.24(7)
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13658
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         24
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.67096
_exptl_absorpt_correction_T_min  0.16815
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       tabular
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         0.117
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.8143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1083
_refine_ls_wR_factor_obs         0.0897
_reflns_number_observed          3276
_reflns_number_total             5069
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980568x_2.cif
_cod_data_source_block           w48sa
_cod_depositor_comments
;
 Renaming the _chemical_name_systematic data item to _audit_update_record
 since it contained information about the record update instead of the
 systematic name of the compound.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.8143P] 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^)+(0.0401P)^2^+0.8143P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               4323131