Structural study of the low-temperature phase of TlH~2~PO~4~ at 180K
Álvarez-Otero, E.; Madariaga, G.; Peral, I.; Folcia, C. L.; Ríos, S.; Acta Crystallographica Section B 58 (2002) 750–759; doi:10.1107/S0108768102010066

data_2103433
_publ_section_title
;
 Structural study of the low-temperature phase of TlH~2~PO~4~ at 180K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              750
_journal_page_last               759
_journal_paper_doi               10.1107/S0108768102010066
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'H8 O16 P4 Tl4'
_chemical_formula_weight         1205.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           jana2000
_cell_angle_alpha                92.03(3)
_cell_angle_beta                 89.92(6)
_cell_angle_gamma                107.01(4)
_cell_formula_units_Z            2
_cell_length_a                   8.997(5)
_cell_length_b                   14.866(6)
_cell_length_c                   6.499(3)
_cell_measurement_temperature    180.0(2)
_cell_volume                     830.7(7)
_computing_cell_refinement       'STOE IPDS'
_computing_data_collection       'STOE IPDS'
_computing_data_reduction        'STOE IPDS'
_computing_publication_material  'JANA2000 (Petricek et al, 2000)'
_computing_structure_refinement  'JANA2000 (Petricel et al, 2000)'
_computing_structure_solution    'JANA2000 (Petricek et al, 2000)'
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_device_type  'Imaging plate'
_diffrn_measurement_method       phi-rotation
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6004
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    39.141
_exptl_absorpt_correction_T_max  0.0455
_exptl_absorpt_correction_T_min  0.0066
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.818
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1040
_refine_diff_density_max         5.76
_refine_diff_density_min         -5.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3017
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.2400
_refine_ls_shift/su_mean         0.0385
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0036I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1801
_reflns_number_observed          1504
_reflns_number_total             3017
_reflns_observed_criterion       3
_cod_data_source_file            na0131.cif
_cod_data_source_block           tdp180_2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'Tl4 H8 P4 O16'
_cod_database_code               2103433