Structural phase transition and hydrogen ordering of TlH~2~PO~4~ at low temperature
Oh, I.H.; Merz, M.; Mattauch, S.; Heger, G.; Acta Crystallographica, Section B 62 (2006) 719–728; doi:10.1107/S0108768106018222

data_2100626
_publ_section_title
;
Structural phase transition and hydrogen ordering of
TlH~2~PO~4~ at low temperature
;
_journal_coeditor_code           LC5039
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              719
_journal_page_last               728
_journal_paper_doi               10.1107/S0108768106018222
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'H2 O4 P Tl'
_chemical_formula_weight         301.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           International_Tables_Vol_C
_audit_creation_method           enCIFer
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_cell_angle_beta                 92.19(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.26(2)
_cell_length_b                   4.517(9)
_cell_length_c                   6.497(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    240
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      17.5
_cell_volume                     418.2(11)
_computing_cell_refinement       pron
_computing_data_collection       pron
_computing_data_reduction        pron
_computing_molecular_graphics    'drawxtal(Finger and Kroeker, 2004)'
_computing_structure_refinement  'prometheus(Zucker et al.,1983)'
_diffrn_ambient_temperature      240
_diffrn_measured_fraction_theta_max 0.6974
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Cu (220)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8724
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1695
_diffrn_reflns_theta_max         37.47
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  540
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.04
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.753
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             118.6
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          3
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       0.05425
_refine_ls_extinction_method
'secondary Type I, isotropic, Gaussian (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_ref   2.21
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         699
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                630
_reflns_number_total             845
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            lc5039.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '240K ' was changed to '240' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        ' H2 O4 P Tl'
_cod_database_code               2100626