A new high-pressure polymorph of phosphoric acid
Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.; Acta Crystallographica Section B 73 (2017) 1068–1074; doi:10.1107/S205252061701441X

data_2108167
_publ_section_title
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 A new high-pressure polymorph of phosphoric acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1068
_journal_page_last               1074
_journal_paper_doi               10.1107/S205252061701441X
_journal_volume                  73
_journal_year                    2017
_chemical_compound_source        'Sigma Aldrich'
_chemical_formula_moiety         'D3 O4 P'
_chemical_formula_sum            'D3 O4 P'
_chemical_formula_weight         101.01
_chemical_melting_point          315.5
_chemical_name_common            'Phosphoric acid'
_chemical_name_systematic
;
Phosphoric acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.633(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.4030(7)
_cell_length_b                   4.7036(6)
_cell_length_c                   10.9238(14)
_cell_measurement_pressure       3.17
_cell_measurement_temperature    295
_cell_volume                     277.32(6)
_diffrn_ambient_temperature      295
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           Neutron
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Calculated using custom ISIS routines.
;
_exptl_crystal_density_diffrn    2.419
_pd_char_colour                  white
_pd_instr_dist_spec/detc         800
_pd_instr_dist_src/spec          12800
_pd_instr_location
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_pd_meas_2theta_fixed            90
_pd_meas_scan_method             Time-of-flight
_pd_proc_info_data_reduction
;
Custom ISIS software
;
_pd_proc_info_excluded_regions
;
?

;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
;
No requirement for preferred orientation correction
;
_pd_proc_ls_profile_function
;
Voigt function convoluted with a back-to-back double exponential.
;
_pd_proc_ls_prof_wR_factor       0.0631
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     13
_refine_ls_R_Fsqd_factor         0.1145
_refine_ls_shift/su_max          0.04
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            xk5045sup1.cif
_cod_data_source_block           Phosphoric_acid_I_3.17_GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '315.5 K' was changed to '315.5' -
the value should be numeric and without a unit designator.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        277.32(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108167