LMucko/crystallography-open-database huggingface dataset:
Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN2
Grigori V. Vajenine; Gudrun Auffermann; Yurii Prots; Walter Schnelle; Reinhard K. Kremer; Arndt Simon; Rüdiger Kniep; Inorganic Chemistry 40 (2001) 4866–4870; doi:10.1021/ic010263+

data_4327589
_publ_contact_author             'R. Kniep'
_publ_contact_author_email       kniep@cpfs.mpg.de
_publ_contact_author_fax         +49-351-46463002
_publ_contact_author_phone       +49-351-46463001
_publ_section_title
;
 Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4866
_journal_page_last               4870
_journal_paper_doi               10.1021/ic010263+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ba N2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2001-03-15T19:18
_audit_update_record             ' 2001-03-15T19:18:56   ?'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.876(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1745(1)
_cell_length_b                   4.3963(1)
_cell_length_c                   7.2393(1)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    295
_cell_volume                     220.684(7)
_diffrn_ambient_temperature      295
_diffrn_detector                 3He-detectos
_diffrn_measurement_device
'POLARIS, ISIS, Rutherford Appleton Laboratory, Chilton, U.K.'
_diffrn_measurement_method       '58 3He-detectors, backscattering bank'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     'time-of-flight experiments'
_pd_block_id                     BaN2
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        .0444
_reflns_d_resolution_high        0.5
_reflns_d_resolution_low         3.2
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_cod_data_source_file            ic0102632B_2.cif
_cod_data_source_block           BaN2_publ
_cod_original_cell_volume        220.68(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327589
_cell_measurement_d_min          0.5
_cell_measurement_d_max          3.2
_pd_instr_radiation_probe        neutron
_pd_proc_ls_prof_r_factor_on_i   .0235
_pd_meas_d_range_min             0.3
_pd_meas_d_range_max             8.5
_pd_proc_d_range_min             0.5
_pd_proc_d_range_max             3.2
Thermodiffractometry and crystal structures of the hexagonal-tungsten-bronze-related K3Al3F12.nH2O (n=2,1)
Le Bail, A; Powder Diffraction 24 (2009) 292–300; doi:10.1154/1.3257585

data_1507768
_publ_section_title
;
 Thermodiffractometry and crystal structures of the
 hexagonal-tungsten-bronze-related K3Al3F12.nH2O (n=2,1)
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              292
_journal_page_last               300
_journal_paper_doi               10.1154/1.3257585
_journal_volume                  24
_journal_year                    2009
_chemical_formula_sum            'Al3 F12 H4 K3 O2'
_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                   13.51350(16)
_cell_length_b                   7.04327(13)
_cell_length_c                   12.2253(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1163.59(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            K3Al3F12-2H2O.cif
_cod_data_source_block           K3Al2F12-2H2O
_cod_original_cell_volume        1163.60(3)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'H4 Al3 F12 K3 O2'
_cod_database_code               1507768
Thermodiffractometry and crystal structures of the hexagonal-tungsten-bronze-related K3Al3F12.nH2O (n=2,1)
Le Bail, A; Powder Diffraction 24 (2009) 292–300; doi:10.1154/1.3257585

data_1507769
_publ_section_title
;
 Thermodiffractometry and crystal structures of the
 hexagonal-tungsten-bronze-related K3Al3F12.nH2O (n=2,1)
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              292
_journal_page_last               300
_journal_paper_doi               10.1154/1.3257585
_journal_volume                  24
_journal_year                    2009
_chemical_formula_sum            'Al3 F12 H2 K3 O'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.0523(5)
_cell_length_b                   12.1005(9)
_cell_length_c                   6.7057(5)
_cell_measurement_temperature    443(2)
_cell_volume                     572.24(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      443(2)
_cod_data_source_file            K3Al3F12-H2O.cif
_cod_data_source_block           K3Al2F12-H2O
_cod_original_sg_symbol_H-M      Pmmn
_cod_original_formula_sum        'H2 Al3 F12 K3 O1'
_cod_database_code               1507769
Evolution of Guanazolium Fluoroaluminates within the Composition-Space Diagram and with the Temperature
Cadiau, A; Le Bail, A; Hemon-Ribaud, A; Leblanc, M; Body, M; Fayon, F; Durand, E; Boulou, J C; Maisonneuve, V; Crystal Growth & Design 10 (2010) 5159–5168; doi:10.1021/cg100909x

data_4506123
_publ_section_title
;
 Evolution of Guanazolium Fluoroaluminates within the Composition-Space
 Diagram and with the Temperature
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5159
_journal_page_last               5168
_journal_paper_doi               10.1021/cg100909x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C4 H18 Al F5 N10 O3'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.539(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4027(6)
_cell_length_b                   6.2754(3)
_cell_length_c                   12.4023(7)
_cell_volume                     723.69(7)
_diffrn_ambient_temperature      173
_cod_data_source_file            guana-1.cif
_cod_data_source_block           guana-1
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C4 H18 Al1 F5 N10 O3'
_cod_database_code               4506123
Evolution of Guanazolium Fluoroaluminates within the Composition-Space Diagram and with the Temperature
Cadiau, A; Le Bail, A; Hemon-Ribaud, A; Leblanc, M; Body, M; Fayon, F; Durand, E; Boulou, J C; Maisonneuve, V; Crystal Growth & Design 10 (2010) 5159–5168; doi:10.1021/cg100909x

data_4506124
_publ_section_title
;
 Evolution of Guanazolium Fluoroaluminates within the Composition-Space
 Diagram and with the Temperature
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5159
_journal_page_last               5168
_journal_paper_doi               10.1021/cg100909x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C4 H12 Al F5 N10'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.749(3)
_cell_length_b                   20.7268(19)
_cell_length_c                   3.6309(3)
_cell_volume                     2238.8(4)
_diffrn_ambient_temperature      293
_cod_data_source_file            guana-2.cif
_cod_data_source_block           guana-2
_cod_original_formula_sum        'C4 H12 Al1 F5 N10'
_cod_database_code               4506124
Evolution of Guanazolium Fluoroaluminates within the Composition-Space Diagram and with the Temperature
Cadiau, A; Le Bail, A; Hemon-Ribaud, A; Leblanc, M; Body, M; Fayon, F; Durand, E; Boulou, J C; Maisonneuve, V; Crystal Growth & Design 10 (2010) 5159–5168; doi:10.1021/cg100909x

data_4506125
_publ_section_title
;
 Evolution of Guanazolium Fluoroaluminates within the Composition-Space
 Diagram and with the Temperature
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5159
_journal_page_last               5168
_journal_paper_doi               10.1021/cg100909x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C4 H12 Al2 F8 N10'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.934(15)
_cell_length_b                   20.746(8)
_cell_length_c                   3.590(3)
_cell_volume                     2676(3)
_diffrn_ambient_temperature      293
_cod_data_source_file            guana-3.cif
_cod_data_source_block           guana-3
_cod_database_code               4506125
Evolution of Guanazolium Fluoroaluminates within the Composition-Space Diagram and with the Temperature
Cadiau, A; Le Bail, A; Hemon-Ribaud, A; Leblanc, M; Body, M; Fayon, F; Durand, E; Boulou, J C; Maisonneuve, V; Crystal Growth & Design 10 (2010) 5159–5168; doi:10.1021/cg100909x

data_4506126
_publ_section_title
;
 Evolution of Guanazolium Fluoroaluminates within the Composition-Space
 Diagram and with the Temperature
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5159
_journal_page_last               5168
_journal_paper_doi               10.1021/cg100909x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C4 H12 Al5 F17 N10'
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.6143(10)
_cell_length_b                   9.5626(3)
_cell_length_c                   3.57960(12)
_cell_volume                     911.02(5)
_diffrn_ambient_temperature      293
_cod_data_source_file            guana-4.cif
_cod_data_source_block           guana-4
_cod_database_code               4506126
The anion-excess fluorite structure of beta-Pb1-xFexF2-x (0.25 < x < 0.27)
Le Bail, A; Powder Diffraction 26 (2011) 303–307; doi:10.1154/1.3659491

data_1507770
_publ_section_title
;
 The anion-excess fluorite structure of beta-Pb1-xFexF2-x (0.25 < x <
 0.27)
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              303
_journal_page_last               307
_journal_paper_doi               10.1154/1.3659491
_journal_volume                  26
_journal_year                    2011
_chemical_formula_sum            'F2.26 Fe0.26 Pb0.74'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   5.99259(13)
_cell_length_b                   5.57807(12)
_cell_length_c                   11.5208(3)
_cell_measurement_temperature    293(2)
_cell_volume                     385.107(15)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            beta-Pb1-xFexF2x.cif
_cod_data_source_block           beta-Pb1-xFexF2+x
_cod_depositor_comments          'Error in the paper title corrected'
_cod_original_cell_volume        385.105(15)
_cod_database_code               1507770
Structure determination of the silver carboxylate dimer [Ag(O2C20H39)]2, silver arachidate, using powder X-ray diffraction methods
Stephens, P W; Kaduk, J A; Blanton, T N; Whitcomb, D R; Misture, S T; Rajeswraran, M; Powder Diffraction 27 (2012) 99–103; doi:10.1017/S0885715612000309

data_1507771
_publ_section_title
;
 Structure determination of the silver carboxylate dimer [Ag(O2C20H39)]2,
 silver arachidate, using powder X-ray diffraction methods
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              99
_journal_page_last               103
_journal_paper_doi               10.1017/S0885715612000309
_journal_volume                  27
_journal_year                    2012
_chemical_formula_sum            'C20 H39 Ag O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.473(15)
_cell_angle_beta                 87.617(5)
_cell_angle_gamma                76.329(5)
_cell_formula_units_Z            2
_cell_length_a                   4.1519(10)
_cell_length_b                   4.7055(10)
_cell_length_c                   53.555(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1015.8(3)
_diffrn_ambient_temperature      293(2)
_cod_data_source_file            AgAra.cif
_cod_data_source_block           AgAra
_cod_database_code               1507771
X-ray powder diffraction analysis of a new magnesium chromate hydrate, MgCrO4.11H2O
Fortes, A D; Wood, I G; Powder Diffraction 27 (2012) 8–11; doi:10.1017/S088571561200005X

data_1507772
_publ_section_title
;
 X-ray powder diffraction analysis of a new magnesium chromate hydrate,
 MgCrO4.11H2O
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              8
_journal_page_last               11
_journal_paper_doi               10.1017/S088571561200005X
_journal_volume                  27
_journal_year                    2012
_chemical_formula_sum            'Cr H22 Mg O15'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.920(1)
_cell_angle_beta                 89.480(1)
_cell_angle_gamma                62.772(1)
_cell_formula_units_Z            2
_cell_length_a                   6.81133(8)
_cell_length_b                   6.95839(9)
_cell_length_c                   17.3850(2)
_cell_measurement_temperature    288
_cell_volume                     732.166(17)
_diffrn_ambient_temperature      288
_cod_data_source_file            MgCrO4-11H2O.cif
_cod_data_source_block           MgCrO4-11H2O
_cod_original_formula_sum        'Cr1 H22 Mg1 O15'
_cod_database_code               1507772
Structure determination of a novel metal-organic compound synthesized from aluminum and 2,5-pyridinedicarboxylic acid
Stahl, K; Brink, B; Andersen, J; Powder Diffraction  (2011) S44–S46; doi:10.1154/1.3659288

data_1507773
_publ_section_title
;
 Structure determination of a novel metal-organic compound synthesized
 from aluminum and 2,5-pyridinedicarboxylic acid
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              S44
_journal_page_last               S46
_journal_paper_doi               10.1154/1.3659288
_journal_volume                  26(S1)
_journal_year                    2011
_chemical_formula_sum            'C7 H6 Al N O6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.257(1)
_cell_angle_beta                 102.478(1)
_cell_angle_gamma                108.979(1)
_cell_formula_units_Z            2
_cell_length_a                   6.7813(1)
_cell_length_b                   7.4944(1)
_cell_length_c                   8.5013(1)
_cell_measurement_temperature    293
_cell_volume                     392.733(10)
_diffrn_ambient_temperature      293
_cod_data_source_file            PD-2011-26-S1-S44.cif
_cod_data_source_block           C7H6AlNO6
_cod_database_code               1507773
Crystal structure determination of the silver carboxylate dimer [Ag(O2C22H43)]2, silver behenate, using powder X-ray diffraction methods
Blanton, T N; Rajeswraran, M; Stephens, P W; Whitcomb, D R; Misture, S T; Kaduk, J A; Powder Diffraction 26 (2011) 313–320; doi:10.1154/1.3661981

data_1507774
_publ_section_title
;
 Crystal structure determination of the silver carboxylate dimer
 [Ag(O2C22H43)]2, silver behenate, using powder X-ray diffraction methods
;
_journal_name_full
;
Powder Diffraction
;
_journal_page_first              313
_journal_page_last               320
_journal_paper_doi               10.1154/1.3661981
_journal_volume                  26
_journal_year                    2011
_chemical_formula_sum            'C22 H43 Ag O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.440(3)
_cell_angle_beta                 89.634(5)
_cell_angle_gamma                75.854(1)
_cell_formula_units_Z            2
_cell_length_a                   4.1769(2)
_cell_length_b                   4.7218(2)
_cell_length_c                   58.3385(1)
_cell_measurement_temperature    293
_cell_volume                     1115.63(7)
_diffrn_ambient_temperature      293
_cod_data_source_file            PD-2011-26-4-313.cif
_cod_data_source_block           C22H43AgO2
_cod_database_code               1507774
A Mo(III) lead phosphate with an intersecting tunnel structure: Pb2Mo(P2O7)(PO4)
Leclaire, A; Raveau, B; Materials Research Bulletin 41 (2006) 967–972; doi:10.1016/j.materresbull.2006.02.006

data_1507775
_publ_section_title
;
 A Mo(III) lead phosphate with an intersecting tunnel structure:
 Pb2Mo(P2O7)(PO4)
;
_journal_name_full
;
Materials Research Bulletin
;
_journal_page_first              967
_journal_page_last               972
_journal_paper_doi               10.1016/j.materresbull.2006.02.006
_journal_volume                  41
_journal_year                    2006
_chemical_formula_sum            'Mo O11 P3 Pb2'
_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                 99.382(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.5454(3)
_cell_length_b                   7.0643(3)
_cell_length_c                   19.9697(5)
_cell_measurement_temperature    294
_cell_volume                     911.02(6)
_diffrn_ambient_temperature      294
_cod_data_source_file            Pb2MoP3O11.cif
_cod_data_source_block           Pb2MoP3O11
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507775
PREPARATION AND CRYSTAL STRUCTURE OF Sr5TiNb4O17
Drews, A R; Wong-Ng, W; Roth, R S; Vanderah, T A; Materials Research Bulletin 31 (1996) 153–163; doi:10.1016/0025-5408(95)00177-8

data_1507776
_publ_section_title
;
 PREPARATION AND CRYSTAL STRUCTURE OF Sr5TiNb4O17
;
_journal_name_full
;
Materials Research Bulletin
;
_journal_page_first              153
_journal_page_last               163
_journal_paper_doi               10.1016/0025-5408(95)00177-8
_journal_volume                  31
_journal_year                    1996
_chemical_formula_sum            'Nb4 O17 Sr5 Ti'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.6614(4)
_cell_length_b                   32.515(7)
_cell_length_c                   3.9525(3)
_cell_measurement_temperature    298
_cell_volume                     727.58(17)
_diffrn_ambient_temperature      298
_cod_data_source_file            Sr5TiNb4O17.cif
_cod_data_source_block           Sr5TiNb4O17
_cod_database_code               1507776
Discovery of a New System Exhibiting Abundant Polymorphism:m-Aminobenzoic Acid
Williams, P. Andrew; Hughes, Colan E.; Lim, Gin Keat; Kariuki, Benson M.; Harris, Kenneth D. M.; Crystal Growth & Design 12 (2012) 3104–; doi:10.1021/cg3003178

data_4506226
_publ_section_title
;
 Discovery of a New System Exhibiting Abundant Polymorphism:m-Aminobenzoic
 Acid
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3104
_journal_paper_doi               10.1021/cg3003178
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C7 H7 N O2'
_chemical_formula_weight         137.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.8240(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.3393(6)
_cell_length_b                   7.29604(16)
_cell_length_c                   3.77733(8)
_cell_volume                     586.02(2)
_pd_block_id                     2011-09-14T15:02|MIII_phase1|||
_pd_phase_name                   'mABA III'
_cod_data_source_file            cg3003178_si_001.cif
_cod_data_source_block           MIII_phase_1
_cod_original_cell_volume        586.018(33)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4506226