Armel Le Bail; Personal communication to COD  (2025) –; doi:

data_3500140
_publ_section_comment
; 
Rietveld structure refinement from synchrotron data in the
English, P. M. (2011) thesis 'Structural Studies of Titanyl and 
Zirconyl Sulphate Hydrates'. 
https://core.ac.uk/download/pdf/195631652.pdf
using starting coordinates from
Klementova?, M., Motlochova?, M., Boha?c?ek, J., Kupc?\'ik, J., Palatinus, 
L., Pliz?ingrova?, E., Szatma?ry, L. & S?ubrt, J. (2017). 
Cryst. Growth Des. 17, 6762-6769.
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2025
_chemical_formula_moiety         'H12 O21 S3 Ti3'
_chemical_formula_sum            'H4 O7 S Ti'
_chemical_formula_weight         195.96
_chemical_name_systematic
; 
Titanyl sulfate di-hydrate
;
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.6389(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   5.54286(5)
_cell_length_b                   16.68093(14)
_cell_length_c                   18.66742(15)
_cell_measurement_temperature    293
_cell_special_details            ' ?'
_cell_volume                     1725.88(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825912
_exptl_absorpt_coefficient_mu    1.823
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1176
_exptl_special_details           ' ?'
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
_pd_calibration_special_details  ' ?'
_pd_instr_location
; 
Australia
;
_pd_meas_2theta_range_inc        0.003750
_pd_meas_2theta_range_max        82.33500
_pd_meas_2theta_range_min        2.98125
_pd_meas_number_of_points        21162
_pd_meas_special_details         '  ?'
_pd_proc_2theta_range_inc        0.003750
_pd_proc_2theta_range_max        82.3372
_pd_proc_2theta_range_min        2.9834
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.3356
_pd_proc_ls_prof_wR_expected     0.6867
_pd_proc_ls_prof_wR_factor       3.3437
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              0.825912
_pd_spec_mounting
; 
capillary
;
_pd_spec_mount_mode              transmission
_refine_ls_number_parameters     269
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     120
_refine_ls_R_I_factor            3.6980
_refine_special_details          ' ?'
_cod_data_source_file            phil-h-ref.cif
_cod_data_source_block           TiOSO4-2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               3500140
_pd_proc_ls_prof_cr_factor       8.4240
_pd_proc_ls_prof_cwr_factor      8.7762
_pd_proc_ls_prof_cwr_expected    1.8024
_pd_proc_ls_prof_chi2            23.7087
_pd_proc_ls_prof_echi2           24.0622