Hexaaquatitanium(III) Tris(<i>p</i>-Toluenesulfonate) Trihydrate
Aquino, M. A. S.; Clegg, W.; Liu, Q.-T.; Sykes, A. G.; Acta Crystallographica Section C 51 (1995) 560–562; doi:10.1107/S0108270194010826

data_2003374
_publ_section_title
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 Hexaaquatitanium(III) Tris(<i>p</i>-Toluenesulfonate) Trihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              560
_journal_page_last               562
_journal_paper_doi               10.1107/S0108270194010826
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H39 O20 S9 Ti1'
_chemical_formula_sum            'C21 H39 O18 S3 Ti'
_chemical_formula_weight         723.61
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.487(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.519(2)
_cell_length_b                   7.1971(8)
_cell_length_c                   25.835(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      10.74
_cell_volume                     3257.3(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-93 and local programs'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measurement_device       'Stoe Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg,'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5555
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       needle
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         .94
_refine_diff_density_min         -.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_obs          0.0656
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0994P)^2^ + 13.4428P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2280
_refine_ls_wR_factor_obs         0.1722
_reflns_number_observed          2663
_reflns_number_total             4260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1139.cif
_cod_data_source_block           ags3
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H39 O18 S3 Ti1'
_cod_database_code               2003374
_cod_database_fobs_code          2003374