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_2100627
_publ_section_title
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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            'H8 O16 P4 Tl4'
_chemical_formula_weight         1206.4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_space_group_name_H-M_alt        'C -1'
_atom_type_scat_source           International_Tables_Vol_C
_audit_creation_method           enCIFer
_cell_angle_alpha                90.09(5)
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                90.49(3)
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_cell_length_a                   28.483(12)
_cell_length_b                   9.016(5)
_cell_length_c                   6.502(3)
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_cell_measurement_temperature    210
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      17.5
_cell_volume                     1668.4(14)
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_computing_data_collection       pron
_computing_data_reduction        pron
_computing_molecular_graphics    'drawxtal(Finger and Kroeker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210
_diffrn_measured_fraction_theta_max 0.7025
_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  0.0621
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_max         37.80
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  540
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.04
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
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_refine_diff_density_max         3.03
_refine_diff_density_min         -2.28
_refine_ls_extinction_coef       0.00300(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.933
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_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
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_reflns_number_total             2982
_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '210K ' was changed to '210' -
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 
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_cod_original_formula_sum        ' H8 O16 P4 Tl4'
_cod_database_code               2100627