LMucko/crystallography-open-database huggingface dataset:
Implementation and use of robust refinement in powder diffraction in the presence of impurities
Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.; Journal of Applied Crystallography 42 (2009) 385–391; doi:10.1107/S0021889809008450

data_2300245
_publ_section_title
;
 Implementation and use of robust refinement in powder diffraction in
 the presence of impurities
;
_journal_coeditor_code           DB5058
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              385
_journal_page_last               391
_journal_paper_doi               10.1107/S0021889809008450
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C8 H9 N O2'
_chemical_formula_structural     'C8 H9 N O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.16
_chemical_name_common            acetaminophen
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.83(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.864(8)
_cell_length_b                   9.354(5)
_cell_length_c                   7.104(6)
_cell_volume                     769.4(10)
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.698291
_cod_data_source_file            db5058.cif
_cod_data_source_block           Acet_25%_Robust
_cod_depositor_comments
;
 Updating space group information.

 2018-07-31

The following automatic conversions were performed:
'_space_group_crystal_system' 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:

'_space_group_crystal_system' 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 
;
_cod_database_code               2300245
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300247
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.1043(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.78366(9)
_cell_length_b                   6.72568(7)
_cell_length_c                   6.07443(8)
_cell_volume                     310.929(6)
_pd_block_id
2009-09-03T13:24|G25904_913_AL_ICEIX_phase1|Fortes||
_pd_phase_name                   'ADH II'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           G25904_913_AL_ICEIX_phase_1
_cod_original_cell_volume        310.929(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300247
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300248
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.8679(2)
_cell_length_b                   6.94772(9)
_cell_length_c                   6.85885(10)
_cell_volume                     899.12(2)
_pd_block_id
2009-09-03T13:24|G25904_913_AL_ICEIX_phase2|Fortes||
_pd_phase_name                   'AMH II'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           G25904_913_AL_ICEIX_phase_2
_cod_original_cell_volume        899.119(15)
_cod_database_code               2300248
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300249
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            36
_cell_length_a                   12.87078(12)
_cell_length_b                   12.87078
_cell_length_c                   6.18270(10)
_cell_volume                     886.990(17)
_pd_block_id
2009-09-03T13:24|G25904_913_AL_ICEIX_phase3|Fortes||
_pd_phase_name                   'ice II'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           G25904_913_AL_ICEIX_phase_3
_cod_original_cell_volume        886.990(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2300249
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300250
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            Al
_chemical_formula_weight         26.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.03702(12)
_cell_length_b                   4.03702
_cell_length_c                   4.03702
_cell_volume                     65.793(2)
_pd_block_id
2009-09-03T13:24|G25904_913_AL_ICEIX_phase4|Fortes||
_pd_phase_name                   Aluminium
_cod_data_source_file            ks5224.cif
_cod_data_source_block           G25904_913_AL_ICEIX_phase_4
_cod_original_cell_volume        65.793(6)
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               2300250
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300251
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   6.6748(3)
_cell_length_b                   6.67484
_cell_length_c                   6.6838(6)
_cell_volume                     297.78(3)
_pd_block_id
2009-09-03T13:24|G25904_913_AL_ICEIX_phase5|Fortes||
_pd_phase_name                   'ice XI'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           G25904_913_AL_ICEIX_phase_5
_cod_original_cell_volume        297.785(13)
_cod_database_code               2300251
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300252
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.9016(3)
_cell_length_b                   2.90156
_cell_length_c                   2.83867(12)
_cell_volume                     20.697(2)
_pd_block_id                     2009-09-03T13:32|45470_81B_phase3|dom||
_pd_phase_name                   'Tungsten carbide'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           45470_81B_phase_3
_cod_original_cell_volume        20.697(4)
_cod_database_code               2300252
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300253
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2n'
_symmetry_space_group_name_H-M   'P n c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.5626(11)
_cell_length_b                   6.6513(3)
_cell_length_c                   6.3788(3)
_cell_volume                     533.00(6)
_pd_block_id                     2009-09-03T13:32|45470_81B_phase4|dom||
_pd_phase_name                   'ADH IV'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           45470_81B_phase_4
_cod_original_cell_volume        533.00(4)
_cod_database_code               2300253
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300254
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            36
_cell_length_a                   12.8396(10)
_cell_length_b                   12.8396
_cell_length_c                   6.1628(7)
_cell_volume                     879.86(12)
_pd_block_id                     2009-09-03T13:32|45470_81B_phase6|dom||
_pd_phase_name                   'ice II'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           45470_81B_phase_6
_cod_original_cell_volume        879.85(13)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2300254
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300255
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'D10 O5'
_chemical_formula_weight         100.13
_chemical_name_systematic        ' ?'
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.1860(8)
_cell_length_b                   6.186
_cell_length_c                   5.7157(16)
_cell_volume                     218.72(7)
_pd_block_id                     2009-09-03T13:32|45470_81B_phase1|dom||
_pd_phase_name                   'Ice VI'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           45470_81B_phase_1
_cod_original_cell_volume        218.72(5)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'D10.00 O5'
_cod_database_code               2300255
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300256
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            Pb
_chemical_formula_weight         203.97
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.9108(2)
_cell_length_b                   4.91075
_cell_length_c                   4.91075
_cell_volume                     118.426(5)
_pd_block_id                     2009-09-03T13:32|45470_81B_phase2|dom||
_pd_phase_name                   'Lead pressure calibrant'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           45470_81B_phase_2
_cod_original_cell_volume        118.425(14)
_cod_database_code               2300256
Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.; Journal of Applied Crystallography 42 (2009) 846–866; doi:10.1107/S0021889809027897

data_2300257
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.15
_cell_length_b                   8.15
_cell_length_c                   4.0
_cell_volume                     265.690
_pd_block_id                     2009-09-03T13:32|45470_81B_phase5|dom||
_pd_phase_name                   'ice XII'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           45470_81B_phase_5
_cod_original_cell_volume        265.68997
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               2300257
Neutron powder diffraction in materials with incoherent scattering: an illustration of Rietveld refinement quality from nondeuterated gypsum
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 42 (2009) 1176–1188; doi:10.1107/S0021889809043210

data_2300258
_publ_section_title
;
 Neutron powder diffraction in materials with incoherent scattering: an
 illustration of Rietveld refinement quality from nondeuterated gypsum
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1176
_journal_page_last               1188
_journal_paper_doi               10.1107/S0021889809043210
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         CaSO4.2H2O
_chemical_formula_sum            'Ca H4 O6 S'
_chemical_formula_weight         172.17
_chemical_name_common            Gypsum
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 127.4304(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.28689(13)
_cell_length_b                   15.2131(4)
_cell_length_c                   6.52996(14)
_cell_measurement_temperature    300
_cell_volume                     495.95(2)
_pd_block_id                     2009-03-18T13:13|MULTI_16_phase1|Paul_F_Henry||
_pd_phase_name                   Gypsum
_cod_data_source_file            cg5117.cif
_cod_data_source_block           MULTI_16_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (69 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (69 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        495.948(19)
_cod_database_code               2300258