Thallium titanium phosphate, Tl~3~Ti~3~O(PO~4~)~3~(P~2~O~7~)
Harrison, William T. A.; Acta Crystallographica Section C 55 (1999) 1200–1203; doi:10.1107/S0108270199006721

data_2008758
_publ_section_title
;
 Thallium titanium phosphate, Tl~3~Ti~3~O(PO~4~)~3~(P~2~O~7~)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1200
_journal_page_last               1203
_journal_paper_doi               10.1107/S0108270199006721
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Tl3 Ti3 O (P1 O4)3 (P2 O7)'
_chemical_formula_sum            'O20 P5 Ti3 Tl3'
_chemical_formula_weight         1231.66
_chemical_name_systematic        ?
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2534(9)
_cell_length_b                   6.3271(3)
_cell_length_c                   14.7428(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     1702.66(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
The starting atomic model was taken from the isostructural
Rb~3~Ti~3~O(PO~4~)~3~(P~2~O~7~)
(Harrison, Gier, Calabrese, & Stucky, 1994) with Tl substituting for Rb.
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       area-detector
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9849
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    30.21
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   'empirical (SADABS in SMART; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.81
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.12
_refine_diff_density_min         -2.34
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       0.00101(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+6.0577P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3405
_reflns_number_total             3659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1228.cif
_cod_data_source_block           1
_cod_original_cell_volume        1702.7(2)
_cod_database_code               2008758