Isotope Effect in TlH~2~PO~4~ and TlD~2~PO~4~
Ríos, Susana; Paulus, Werner; Cousson, Alain; Quilichini, Marguerite; Heger, Gernot; Acta Crystallographica Section B 54 (1998) 790–797; doi:10.1107/S0108768198005254

data_2003007
_publ_contact_author
;Susana R\'ios
  Laboratoire L\'eon Brillouin
  CEA Saclay
  91191 Gif-sur-Yvette Cedex
  France
;
_publ_section_title
;
 Isotope Effect in TlH~2~PO~4~ and TlD~2~PO~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               797
_journal_paper_doi               10.1107/S0108768198005254
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'D2 O4 P Tl'
_chemical_formula_weight         303.3
_chemical_name_systematic        'thallium dideuterium phosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_atom_type_scat_source
;Sears (1992)
CRYSTALS (Watkin, Carruthers & Betteridge, 1985)
CAMERON
 (Pearce, Watkin & Prout, 1994: CAMERON. Program for Plotting
 Molecular
Structures. Chemical Crystallography Laboratory, University of
 Oxford, England.)
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                106.92(5)
_cell_formula_units_Z            8
_cell_length_a                   9.070(6)
_cell_length_b                   15.000(10)
_cell_length_c                   6.575(5)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    300
_cell_measurement_theta_max      22
_cell_measurement_theta_min      13
_cell_volume                     855.8(11)
_computing_cell_refinement       'STADI (STOE, 198)'
_computing_data_collection       'STADI (STOE, 198)'
_computing_data_reduction        'STADI (STOE, 198)'
_computing_molecular_graphics
;CAMERON (Pearce, Watkin & Prout, 1994: CAMERON. Program for Plotting
 Molecular
Structures. Chemical Crystallography Laboratory, University of
 Oxford, England.)
;
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_diffrn_measurement_device       '  5C.2 four-circle diffractometer '
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  ' Cu (220) '
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Hot neutron beamline at Reactor Orph\'ee'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8308
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4811
_diffrn_reflns_theta_max         37.33
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  450
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0015
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    4.51
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' no special shape '
_exptl_crystal_F_000             40.37
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.0903
_refine_ls_extinction_coef       1745.1(3)
_refine_ls_extinction_method     'Type I, Lorentzian (Larson, 1970)'
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    H_atoms_refined_anisotropically
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1878
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1878
_reflns_number_total             2594
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            lc0004.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        856.0(10)
_cod_original_sg_symbol_H-M      'P 1 1 21/b '
_cod_original_formula_sum        'Tl D2 PO4'
_cod_database_code               2003007