LMucko/crystallography-open-database huggingface dataset:
Observation of orientational disorder in the hexagonal stuffed tridymite Sr~0.864~Eu~0.136~Al~2~O~4~ by the maximum-entropy method
Chao-Nan, Xu; Wen-Sheng Shi; Journal of Applied Crystallography 37 (2004) 698–702; doi:10.1107/S002188980401430X

data_2300101
_publ_section_title
;
 Observation of orientational disorder in the hexagonal stuffed
 tridymite Sr~0.864~Eu~0.136~Al~2~O~4~ by the maximum-entropy method
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              698
_journal_page_last               702
_journal_paper_doi               10.1107/S002188980401430X
_journal_volume                  37
_journal_year                    2004
_chemical_formula_analytical     'Sr0.864(3) Eu0.136 Al2 O4'
_chemical_formula_moiety         'Al2 Eu0.136 O4 Sr0.864'
_chemical_formula_structural     '(Sr0.864 Eu0.136 O) (Al2O3)'
_chemical_formula_sum            'Al2 Eu0.136 O4 Sr0.864'
_chemical_formula_weight         214.3309
_chemical_name_common            'strontium europium aluminate'
_chemical_name_systematic
;
strontium europium aluminate
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.11635(10)
_cell_length_b                   5.11635(10)
_cell_length_c                   8.3673(2)
_cell_measurement_temperature    297
_cell_volume                     189.687(7)
_computing_cell_refinement       'PowderX (Dong, 1999) developed by C. Dong'
_computing_molecular_graphics
'VENUS (Izumi & Dilanian, 2002) developed by F. Izumi et al.'
_computing_structure_refinement
'RIETAN-2000 (Izumi et al., 2000) developed by F. Izumi'
_diffrn_ambient_temperature      297
_diffrn_radiation_monochromator  'Si(111) double-crystal monochrometor'
_diffrn_radiation_wavelength     0.77571
_exptl_absorpt_coefficient_mu    4.8
_exptl_crystal_density_diffrn    3.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.80
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    1
_refine_ls_number_parameters     28
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            pd5014.cif
_cod_data_source_block           SEAO
_cod_original_cell_volume        189.689(6)
_cod_original_sg_symbol_Hall     'P6c 2c'
_cod_database_code               2300101
<i>Ab</i> <i>initio</i> structure determination of triphenyl phosphite by powder synchrotron X-ray diffraction
Hernandez, Olivier; Hédoux, Alain; Lefebvre, Jacques; Guinet, Yannick; Descamps, Marc; Papoular, Robert; Masson, Olivier; Journal of Applied Crystallography 35 (2002) 212–219; doi:10.1107/S0021889802000511

data_2300102
_publ_section_title
;
 <i>Ab</i> <i>initio</i> structure determination of triphenyl phosphite
 by powder synchrotron X-ray diffraction
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              212
_journal_page_last               219
_journal_paper_doi               10.1107/S0021889802000511
_journal_volume                  35
_journal_year                    2002
_chemical_formula_iupac          'C18 H15 O3 P1'
_chemical_formula_moiety         'C18 H15 O3 P1'
_chemical_formula_structural     'P1 (C6 H5 O1)3'
_chemical_formula_sum            'C18 H15 O3 P'
_chemical_formula_weight         310.27
_chemical_name_systematic
;
triphenyl phosphite
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   37.7660(10)
_cell_length_b                   37.7660(10)
_cell_length_c                   5.7286(2)
_cell_measurement_temperature    110.0(10)
_cell_volume                     7075.9(4)
_computing_cell_refinement       JANA2000
_computing_data_collection       NICE
_computing_molecular_graphics    CAMERON
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    DASH
_diffrn_ambient_temperature      110
_diffrn_measurement_device_type  'ESRF beamline BM16'
_diffrn_radiation_monochromator  'Si 111'
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_density_diffrn    1.3107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     66
_refine_ls_number_restraints     6
_refine_ls_shift/su_max          0.0058
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            vi0154.cif
_cod_data_source_block           tpp110kdata
_cod_original_cell_volume        7075.7(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C18 H15 O3 P1'
_cod_database_code               2300102
Structure determination of nitrato-κ<i>O</i>-bis[2-(2-pyridyl-κ<i>N</i>)amino-5,6-dihydro-4<i>H</i>-1,3-thiazine-κ<i>N</i>]copper(II) nitrate <i>via</i> molecular modelling coupled with X-ray powder diffractometry
García-Cuesta, M. C.; Lozano, A. M.; Meléndez-Martínez, J. J.; Luna-Giles, F.; Ortiz, A. L.; González-Méndez, L. M.; Cumbrera, F. L.; Journal of Applied Crystallography 37 (2004) 993–999; doi:10.1107/S0021889804024653

data_2300103
_publ_section_title
;Structure determination of
 nitrato-\k<i>O</i>-bis[2-(2-pyridyl-\k<i>N</i>)amino-5,6-dihydro-4<i>H</i>-1,3-thiazine-\k<i>N</i>]copper(II)
 nitrate <i>via</i> molecular modelling coupled with X-ray powder
 diffractometry
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              993
_journal_page_last               999
_journal_paper_doi               10.1107/S0021889804024653
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C18 H22 Cu N7 O3 S2, N O3'
_chemical_formula_sum            'C18 H22 Cu N8 O6 S2'
_chemical_formula_weight         574.10
_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                90.00000
_cell_angle_beta                 112.090(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   20.695(7)
_cell_length_b                   8.054(2)
_cell_length_c                   15.157(4)
_cell_measurement_temperature    291(2)
_cell_volume                     2340.9(12)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_monochromator  'C 111'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54183
_refine_ls_number_parameters     54
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     13
_cod_data_source_file            zm5020.cif
_cod_data_source_block           Modelo_Polak
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300103
A systematic topological search for the framework of ZSM-10
Foster, M. D.; Treacy, M. M. J.; Higgins, J. B.; Rivin, I.; Balkovsky, E.; Randall, K. H.; Journal of Applied Crystallography 38 (2005) 1028–1030; doi:10.1107/S0021889805026038

data_2300110
_publ_section_title
;
 A systematic topological search for the framework of ZSM-10
;
_journal_coeditor_code           ZM5033
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1028
_journal_page_last               1030
_journal_paper_doi               10.1107/S0021889805026038
_journal_volume                  38
_journal_year                    2005
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_length_a                   30.960745
_cell_length_b                   30.960745
_cell_length_c                   7.519782
_cell_volume                     6242.502
_cod_data_source_file            zm5033.cif
_cod_data_source_block           191_6_558937s_gulpmin.cif
_cod_database_code               2300110
Chlorartinite, a volcanic exhalation product also found in industrial magnesia screed
Sugimoto, Kunihisa; Dinnebier, Robert E.; Schlecht, Thomas; Journal of Applied Crystallography 39 (2006) 739–744; doi:10.1107/S0021889806032109

data_2300118
_publ_section_title
;
 Chlorartinite, a volcanic exhalation product also found in industrial
 magnesia screed
;
_journal_coeditor_code           DB5003
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              739
_journal_page_last               744
_journal_paper_doi               10.1107/S0021889806032109
_journal_volume                  39
_journal_year                    2006
_chemical_formula_structural     '(Mg2  (C O3) (H2 O) O H) Cl H2 O '
_chemical_formula_sum            'C H5 Cl Mg2 O6'
_chemical_formula_weight         197.11
_chemical_name_common            Chlorartinite
_chemical_name_systematic        'Magnesium chloride aqua carbonete hydrate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   23.14422(16)
_cell_length_b                   23.14422(16)
_cell_length_c                   7.22333(5)
_cell_volume                     3350.84(4)
_diffrn_ambient_temperature      295.0
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.64889
_exptl_crystal_density_diffrn    1.758
_cod_data_source_file            db5003.cif
_cod_data_source_block           publication_text
_cod_original_cell_volume        3350.84(5)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'H5 C1 O6  Mg2 Cl1'
_cod_database_code               2300118
New solutions to the problems of chain orientation and chain continuity in structure analysis of fibrous polymers. A reconsideration of the structure of polyisobutene
Immirzi, Attilio; Alfano, Davide; Tedesco, Consiglia; Journal of Applied Crystallography 40 (2007) 10–15; doi:10.1107/S0021889806044955

data_2300119
_publ_section_title
;
 New solutions to the problems of chain orientation and chain
 continuity in structure analysis of fibrous polymers. A
 reconsideration of the structure of polyisobutene
;
_journal_coeditor_code           DB5009
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              10
_journal_page_last               15
_journal_paper_doi               10.1107/S0021889806044955
_journal_volume                  40
_journal_year                    2007
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           TRY
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   6.880
_cell_length_b                   11.910
_cell_length_c                   18.600
_cell_volume                     1524.099
_cod_data_source_file            db5009.cif
_cod_data_source_block           yill
_cod_original_sg_symbol_H-M      '    '
_cod_database_code               2300119
Crystal structures and thermal expansion of α-MgSO~4~ and β-MgSO~4~ from 4.2 to 300K by neutron powder diffraction
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Brand, H. E. A.; Knight, K. S.; Journal of Applied Crystallography 40 (2007) 761–770; doi:10.1107/S0021889807029937

data_2300128
_publ_section_title
;
 Crystal structures and thermal expansion of \a-MgSO~4~ and \b-MgSO~4~
 from 4.2 to 300K by neutron powder diffraction
;
_journal_coeditor_code           DB5013
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              761
_journal_page_last               770
_journal_paper_doi               10.1107/S0021889807029937
_journal_volume                  40
_journal_year                    2007
_chemical_compound_source
;Formed by reacting MgO with H2SO4 in excess then drying for 24 hr at 
400 deg C.
;
_chemical_formula_moiety         'SO4 2-, MgO6 2+'
_chemical_formula_structural     MgSO4
_chemical_formula_sum            'Mg O4 S'
_chemical_formula_weight         120.37
_chemical_melting_point          1200
_chemical_name_common            'magnesium sulfate'
_chemical_name_systematic        'alpha-magnesium sulfate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.174713(29)
_cell_length_b                   7.87563(5)
_cell_length_c                   6.49517(5)
_cell_measurement_temperature    300
_cell_volume                     264.705(3)
_pd_block_id
2006-08-30T22:41|ALPHAMGSO4_300KNEW_phase1|A_D_Fortes||
_pd_phase_name                   'alpha-MgSO4 300K'
_cod_data_source_file            db5013.cif
_cod_data_source_block           ALPHAMGSO4_300KNEW_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 (21
time).

'_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 (25 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 (21
time).

'_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 (25 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        264.7050(20)
_cod_database_code               2300128
Crystal structures and thermal expansion of α-MgSO~4~ and β-MgSO~4~ from 4.2 to 300K by neutron powder diffraction
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Brand, H. E. A.; Knight, K. S.; Journal of Applied Crystallography 40 (2007) 761–770; doi:10.1107/S0021889807029937

data_2300129
_publ_section_title
;
 Crystal structures and thermal expansion of \a-MgSO~4~ and \b-MgSO~4~
 from 4.2 to 300K by neutron powder diffraction
;
_journal_coeditor_code           DB5013
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              761
_journal_page_last               770
_journal_paper_doi               10.1107/S0021889807029937
_journal_volume                  40
_journal_year                    2007
_chemical_compound_source
'Formed by reacting MgO with H2SO4 in excess then drying for 24 hr at 400C.'
_chemical_formula_moiety         'SO4 2-, MgO6 2+'
_chemical_formula_structural     MgSO4
_chemical_formula_sum            'Mg O4 S'
_chemical_formula_weight         120.37
_chemical_melting_point          1200
_chemical_name_common            'magnesium sulfate'
_chemical_name_systematic        'alpha-magnesium sulfate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.168629(33)
_cell_length_b                   7.86781(5)
_cell_length_c                   6.46674(5)
_cell_measurement_temperature    4
_cell_volume                     262.975(3)
_pd_block_id
2006-08-30T22:37|ALPHAMGSO4BEST4KFIT_phase1|Dominic_Fortes||
_pd_phase_name                   'alpha-MgSO4 4.2 K'
_cod_data_source_file            db5013.cif
_cod_data_source_block           ALPHAMGSO4BEST4KFIT_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 (29
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 (25 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 (29
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 (25 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        262.9750(20)
_cod_database_code               2300129
Crystal structures and thermal expansion of α-MgSO~4~ and β-MgSO~4~ from 4.2 to 300K by neutron powder diffraction
Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Brand, H. E. A.; Knight, K. S.; Journal of Applied Crystallography 40 (2007) 761–770; doi:10.1107/S0021889807029937

data_2300130
_publ_section_title
;
 Crystal structures and thermal expansion of \a-MgSO~4~ and \b-MgSO~4~
 from 4.2 to 300K by neutron powder diffraction
;
_journal_coeditor_code           DB5013
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              761
_journal_page_last               770
_journal_paper_doi               10.1107/S0021889807029937
_journal_volume                  40
_journal_year                    2007
_chemical_compound_source
'Sigma Ultra MgSO4 M7506 dried at 400 deg C for 24 hr.'
_chemical_formula_moiety         'SO4 2-, MgO6 2+'
_chemical_formula_structural     MgSO4
_chemical_formula_sum            'Mg O4 S'
_chemical_formula_weight         120.37
_chemical_melting_point          1200
_chemical_name_common            'magnesium sulfate'
_chemical_name_systematic        'alpha-magnesium sulfate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.74599(7)
_cell_length_b                   8.58310(10)
_cell_length_c                   6.70934(10)
_cell_measurement_temperature    300
_cell_volume                     273.307(7)
_pd_block_id
2006-08-30T22:47|BETAMGSO4_300KPROFIL_phase1|ADF||
_pd_phase_name                   'BETA MGSO4 300K'
_cod_data_source_file            db5013.cif
_cod_data_source_block           BETAMGSO4_300KPROFIL_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 (28
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 (28 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 (28
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 (28 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        273.307(4)
_cod_database_code               2300130