LMucko/crystallography-open-database huggingface dataset:
Powder neutron diffraction of Tl~2~BeF~4~ at six temperatures from room temperature to 1.5K
da Silva, Iván; González-Silgo, Cristina; González-Platas, Javier; Rodríguez-Carvajal, Juan; Martínez-Sarrión, María Luisa; Mestres, Lourdes; Acta Crystallographica Section C 61 (2005) i113–i116; doi:10.1107/S010827010503249X

data_2015124
_publ_section_title
;
 Powder neutron diffraction of Tl~2~BeF~4~ at six temperatures from
 room temperature to 1.5K
;
_journal_coeditor_code           FA1150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i113
_journal_page_last               i116
_journal_paper_doi               10.1107/S010827010503249X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Tl2 Be F4'
_chemical_formula_moiety         'Tl2, Be F4'
_chemical_formula_sum            'Be F4 Tl2'
_chemical_formula_weight         493.77
_chemical_name_systematic
;
Thallium Fluoroberyllate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.69020(13)
_cell_length_b                   5.84889(9)
_cell_length_c                   10.37848(17)
_cell_measurement_temperature    150
_cell_volume                     466.815(13)
_computing_cell_refinement       'FULLPROF (Rodr\'iguez-Carvajal, 2005)'
_computing_molecular_graphics    'Diamond (Brandenburg & Berndt, 1999)'
_computing_publication_material  FULLPROF
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  '3T2 Line'
_diffrn_radiation_monochromator  'Ge 335'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2251
_exptl_crystal_density_diffrn    7.025
_refine_ls_goodness_of_fit_all   0.8259
_refine_ls_number_parameters     35
_refine_ls_number_reflns         918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fa1150.cif
_cod_data_source_block           I_150K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2015124
PbZn~1/3~Nb~2/3~O~3~ at 4.2 and 295K
Kisi, Erich H.; Forrester, Jennifer S.; Knight, Kevin S.; Acta Crystallographica Section C 62 (2006) i46–i48; doi:10.1107/S0108270106011991

data_2015348
_publ_section_title
;
 PbZn~1/3~Nb~2/3~O~3~ at 4.2 and 295K
;
_journal_coeditor_code           FA1185
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i46
_journal_page_last               i48
_journal_paper_doi               10.1107/S0108270106011991
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Nb0.61 O3 Pb Zn0.39'
_chemical_formula_weight         337.40
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3* -2'
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.8693(4)
_cell_angle_beta                 89.8693
_cell_angle_gamma                89.8693
_cell_formula_units_Z            1
_cell_length_a                   4.06048(6)
_cell_length_b                   4.06048
_cell_length_c                   4.06048
_cell_measurement_temperature    4.2
_cell_volume                     66.9466(10)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'HRPD, ISIS, Didcot'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'time-of-flight neutron'
_diffrn_radiation_wavelength     0.65-2.45
_exptl_crystal_density_diffrn    8.367
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   2.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_number_total             100
_cod_data_source_file            fa1185.cif
_cod_data_source_block           PZN4K
_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 (7
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 (8 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 (7
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 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        66.947(3)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               2015348
PbZn~1/3~Nb~2/3~O~3~ at 4.2 and 295K
Kisi, Erich H.; Forrester, Jennifer S.; Knight, Kevin S.; Acta Crystallographica Section C 62 (2006) i46–i48; doi:10.1107/S0108270106011991

data_2015349
_publ_section_title
;
 PbZn~1/3~Nb~2/3~O~3~ at 4.2 and 295K
;
_journal_coeditor_code           FA1185
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i46
_journal_page_last               i48
_journal_paper_doi               10.1107/S0108270106011991
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Nb0.61 O3 Pb Zn0.39'
_chemical_formula_weight         338.93
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3* -2'
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.9226(5)
_cell_angle_beta                 89.9226
_cell_angle_gamma                89.9226
_cell_formula_units_Z            1
_cell_length_a                   4.06240(8)
_cell_length_b                   4.0624
_cell_length_c                   4.0624
_cell_measurement_temperature    295
_cell_volume                     67.0420(13)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'HRPD beamline, ISIS, Didcot'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'time-of-flight neutron'
_diffrn_radiation_wavelength     0.65-2.45
_exptl_crystal_density_diffrn    8.396
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            fa1185.cif
_cod_data_source_block           295K
_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 (7
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 (8 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 (7
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 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        67.042(4)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               2015349
Structure of potassium isocyanato[<i>N</i>-salicylidene-<small>DL</small>-alaninato(2-)]cuprate(II)
Kettmann, V.; Krätsmár-Smogrovic, J.; Svajlenová, O.; Acta Crystallographica Section C 46 (1990) 1119–1121; doi:10.1107/S0108270189014277

data_2015713
_publ_section_title
;
 Structure of potassium
 isocyanato[<i>N</i>-salicylidene-<small>DL</small>-alaninato(2-)]cuprate(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1119
_journal_page_last               1121
_journal_paper_doi               10.1107/S0108270189014277
_journal_volume                  46
_journal_year                    1990
_chemical_formula_moiety         'C11 H9 Cu1 N2 O4 1-,K1 1+'
_chemical_formula_sum            'C11 H9 Cu K N2 O4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.53(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.925(3)
_cell_length_b                   17.144(8)
_cell_length_c                   9.231(5)
_cell_volume                     1214.1(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    4.76
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      1.840(10)
_exptl_crystal_F_000             676
_cod_data_source_file            ge0118.cif
_cod_data_source_block           ge0118a
_cod_original_cell_volume        1214.0(8)
_cod_original_formula_sum        'C11 H9 Cu1 K1 N2 O4'
_cod_database_code               2015713
Structure of <i>cis</i>-4-hydroxy-<i>N</i>-triphenylmethyl-<small>L</small>-proline methyl ester
Stavropoulos, G.; Papaioannou, D.; Karagiannis, K.; Vlassi, M.; Nastopoulos, V.; Acta Crystallographica Section C 46 (1990) 1461–1464; doi:10.1107/S0108270189012084

data_2015714
_publ_section_title
;
 Structure of
 <i>cis</i>-4-hydroxy-<i>N</i>-triphenylmethyl-<small>L</small>-proline
 methyl ester
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1461
_journal_page_last               1464
_journal_paper_doi               10.1107/S0108270189012084
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C25 H25 N O3'
_chemical_formula_weight         387.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.833
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.788(3)
_cell_length_b                   8.7717(13)
_cell_length_c                   17.5559(19)
_cell_volume                     2066.7(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.658
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             824
_cod_data_source_file            mu0107.cif
_cod_data_source_block           mu0107a
_cod_original_cell_volume        2066.6(6)
_cod_original_formula_sum        'C25 H25 N1 O3'
_cod_database_code               2015714
Structure of a nucleoside analogue, 3'-deoxy-2'-fluorothymidine
Everaert, D. H.; Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Van Aerschot, A.; Herdewijn, P.; Acta Crystallographica Section C 46 (1990) 1934–1936; doi:10.1107/S0108270190004152

data_2015715
_publ_section_title
;
 Structure of a nucleoside analogue, 3'-deoxy-2'-fluorothymidine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1934
_journal_page_last               1936
_journal_paper_doi               10.1107/S0108270190004152
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C10 H13 F N2 O4'
_chemical_formula_weight         244.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.040(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6001(7)
_cell_length_b                   6.18470(10)
_cell_length_c                   16.9227(4)
_cell_volume                     1098.52(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.040
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      1.47
_exptl_crystal_F_000             512
_cod_data_source_file            ge0136.cif
_cod_data_source_block           ge0136a
_cod_original_formula_sum        'C10 H13 F1 N2 O4'
_cod_database_code               2015715
Structure of iminodiacetonitrile
Kaida, S.; Minemoto, H.; Shimizu, T.; Sonoda, N.; Miki, K.; Kasai, N.; Acta Crystallographica Section C 46 (1990) 2269–2270; doi:10.1107/S0108270190005248

data_2015716
_publ_section_title
;
 Structure of iminodiacetonitrile
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2269
_journal_page_last               2270
_journal_paper_doi               10.1107/S0108270190005248
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C4 H5 N3'
_chemical_formula_weight         95.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.494(2)
_cell_length_b                   7.821(2)
_cell_length_c                   5.345(2)
_cell_volume                     247.40(14)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.724
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             100
_cod_data_source_file            as0365.cif
_cod_data_source_block           as0365a
_cod_original_cell_volume        247.40(10)
_cod_database_code               2015716
Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
Kurakevych, Oleksandr O.; Solozhenko, Vladimir L.; Acta Crystallographica Section C 63 (2007) i80–i82; doi:10.1107/S0108270107037353

data_2016169
_publ_section_title
;
 Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
;
_journal_coeditor_code           SQ3084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270107037353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'B Nx'
_chemical_formula_structural     'B Nx'
_chemical_formula_sum            B
_chemical_formula_weight         10.81
_chemical_name_common            'boron-rich nitride'
_chemical_name_systematic        ' boron nitride'
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            50
_cell_length_a                   8.7979(18)
_cell_length_b                   8.7979
_cell_length_c                   5.037(3)
_cell_measurement_temperature    297
_cell_volume                     389.9(2)
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'G3000 TEXT Inel'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    2.21
_exptl_crystal_F_000             240
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.07
_reflns_number_total             310
_cod_data_source_file            sq3084.cif
_cod_data_source_block           phase_2
_cod_original_cell_volume        389.9101
_cod_database_code               2016169
_cod_database_fobs_code          2016169
Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
Kurakevych, Oleksandr O.; Solozhenko, Vladimir L.; Acta Crystallographica Section C 63 (2007) i80–i82; doi:10.1107/S0108270107037353

data_2016170
_publ_section_title
;
 Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
;
_journal_coeditor_code           SQ3084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270107037353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         BN
_chemical_formula_structural     BN
_chemical_formula_sum            'B N'
_chemical_formula_weight         24.82
_chemical_name_common            'hexagonal boron nitride'
_chemical_name_systematic        ' boron nitride'
_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            2
_cell_length_a                   2.49824(8)
_cell_length_b                   2.49824
_cell_length_c                   6.6357(2)
_cell_measurement_temperature    297
_cell_volume                     35.8662(16)
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'G3000 TEXT Inel'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_F_000             24
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.07
_reflns_number_total             310
_cod_data_source_file            sq3084.cif
_cod_data_source_block           phase_3
_cod_original_cell_volume        35.866(2)
_cod_database_code               2016170
Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
Kurakevych, Oleksandr O.; Solozhenko, Vladimir L.; Acta Crystallographica Section C 63 (2007) i80–i82; doi:10.1107/S0108270107037353

data_2016171
_publ_section_title
;
 Rhombohedral boron subnitride, B~13~N~2~, by X-ray powder diffraction
;
_journal_coeditor_code           SQ3084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270107037353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         B
_chemical_formula_structural     B
_chemical_formula_sum            B
_chemical_formula_weight         10.81
_chemical_name_common            'beta-rhombohedral boron'
_chemical_name_systematic        ' boron'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                65.351(3)
_cell_angle_beta                 65.3509
_cell_angle_gamma                65.3509
_cell_formula_units_Z            105
_cell_length_a                   10.1398(3)
_cell_length_b                   10.1398
_cell_length_c                   10.1398
_cell_measurement_temperature    297
_cell_volume                     823.05(3)
_computing_cell_refinement       'program (reference)?'
_computing_data_collection       'program (reference)?'
_computing_data_reduction        'program (reference)?'
_computing_molecular_graphics    'program (reference)?'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  GSAS
_computing_structure_solution    'program (reference)?'
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'G3000 TEXT Inel'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    2.29
_exptl_crystal_F_000             520
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.07
_reflns_number_total             310
_cod_data_source_file            sq3084.cif
_cod_data_source_block           phase_4
_cod_original_cell_volume        823.0498
_cod_original_sg_symbol_Hall     '-P 3 2'
_cod_original_sg_symbol_H-M      'R -3 m r'
_cod_database_code               2016171