LMucko/crystallography-open-database huggingface dataset:
Nuclear quadrupole moment of the 99Tc ground state
Errico, Leonardo; Darriba, German; Renteria, Mario; Zhengning, Tang; Emmerich, Heike; Cottenier, Stefaan; Physical Review B 77 (2008) 195118–; doi:10.1103/PhysRevB.77.195118

data_1501467
_publ_section_title
;
 Nuclear quadrupole moment of the 99Tc ground state
;
_journal_name_full               'Physical Review B'
_journal_page_first              195118
_journal_paper_doi               10.1103/PhysRevB.77.195118
_journal_volume                  77
_journal_year                    2008
_chemical_formula_sum            'K O4 Tc'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.630
_cell_length_b                   5.630
_cell_length_c                   12.867
_cell_volume                     407.844
_cod_data_source_file            KTcO4-COD.cif
_cod_data_source_block           KTcO4
_cod_depositor_comments
;
 This is a density functional theory prediction for the atomic positions 
 in the KTcO4 crystal, using the experimental lattice constants.
;
_cod_database_code               1501467
Structure of 11-(4-bromophenyl)-1,2,3,4,5,6-hexahydro-1,6-methano-1,6-benzodiazocine
Dunaj-Jurčo, M.; Mikloš, D.; Jendrichovský, J.; Acta Crystallographica Section C 49 (1993) 765–766; doi:10.1107/S0108270192007145

data_2001800
_publ_section_title
;
 Structure of
 11-(4-bromophenyl)-1,2,3,4,5,6-hexahydro-1,6-methano-1,6-benzodiazocine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              765
_journal_page_last               766
_journal_paper_doi               10.1107/S0108270192007145
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H17 Br N2'
_chemical_formula_weight         329.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.15(8)
_cell_angle_beta                 85.75(9)
_cell_angle_gamma                74.13(7)
_cell_formula_units_Z            2
_cell_length_a                   6.981(7)
_cell_length_b                   11.443(9)
_cell_length_c                   9.255(11)
_cell_volume                     690.4(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.14
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      1.57(6)
_exptl_crystal_F_000             336
_cod_data_source_file            mu0296.cif
_cod_data_source_block           mu0296_structure_1_of_1
_cod_original_formula_sum        'C17 H17 Br1 N2'
_cod_database_code               2001800
Tetra-<i>n</i>-propyl-1,2-dithioxodi-λ^5^-phosphane
Sillanpää, R.; Ergin, Ö.; Çelebi, S.; Acta Crystallographica Section C 49 (1993) 767–768; doi:10.1107/S0108270192007625

data_2001801
_publ_section_title
;
 Tetra-<i>n</i>-propyl-1,2-dithioxodi-\l^5^-phosphane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              767
_journal_page_last               768
_journal_paper_doi               10.1107/S0108270192007625
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H28 P2 S2'
_chemical_formula_weight         298.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 100.740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.491(2)
_cell_length_b                   10.1520(10)
_cell_length_c                   13.3580(10)
_cell_volume                     864.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.458
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      1.135
_exptl_crystal_F_000             324
_cod_data_source_file            al1010.cif
_cod_data_source_block           al1010_structure_1_of_1
_cod_original_cell_volume        864.8(4)
_cod_database_code               2001801
Structure of ethyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylhydrazonoethanoate
Bardi, R.; Piazzesi, A. M.; Del Pra, A.; Acta Crystallographica Section C 49 (1993) 768–770; doi:10.1107/S0108270192009806

data_2001802
_publ_section_title
;
 Structure of ethyl
 2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylhydrazonoethanoate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              768
_journal_page_last               770
_journal_paper_doi               10.1107/S0108270192009806
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H14 N4 O3'
_chemical_formula_weight         274.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.048(6)
_cell_length_b                   10.507(4)
_cell_length_c                   6.691(4)
_cell_volume                     1339.1(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.0933
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      1.36
_exptl_crystal_F_000             576
_cod_data_source_file            hu1003.cif
_cod_data_source_block           hu1003_structure_1_of_1
_cod_original_cell_volume        1339.1
_cod_original_sg_symbol_H-M      'P na21'
_cod_database_code               2001802
Structure of a 2'-oxo-8.1'-neolignan
Galinis, D. L.; Swenson, D. C.; Wiemer, D. F.; Acta Crystallographica Section C 49 (1993) 770–772; doi:10.1107/S0108270192009557

data_2001803
_publ_section_title
;
 Structure of a 2'-oxo-8.1'-neolignan
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              770
_journal_page_last               772
_journal_paper_doi               10.1107/S0108270192009557
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H20 O5'
_chemical_formula_weight         340.38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.628(4)
_cell_length_b                   12.604(6)
_cell_length_c                   20.774(11)
_cell_volume                     1735.4(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.0876
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             720
_cod_data_source_file            gr0196.cif
_cod_data_source_block           gr0196_structure_1_of_1
_cod_original_cell_volume        1735(3)
_cod_database_code               2001803
Nuclear quadrupole moment of the 99Tc ground state
Errico, Leonardo; Darriba, German; Renteria, Mario; Zhengning, Tang; Emmerich, Heike; Cottenier, Stefaan; Physical Review B 77 (2008) 195118–; doi:10.1103/PhysRevB.77.195118

data_1501466
_publ_section_title
;
 Nuclear quadrupole moment of the 99Tc ground state
;
_journal_name_full               'Physical Review B'
_journal_page_first              195118
_journal_paper_doi               10.1103/PhysRevB.77.195118
_journal_volume                  77
_journal_year                    2008
_chemical_formula_sum            'Tc2 Zr'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.2185
_cell_length_b                   5.2185
_cell_length_c                   8.6527
_cell_volume                     204.067
_cod_data_source_file            ZrTc2-COD.cif
_cod_data_source_block           ZrTc2
_cod_depositor_comments
;
 This is a density functional theory prediction for the atomic positions 
 in the ZrTc2 crystal, using the experimental lattice constants.

 The entry has been updated according to the author's e-mail:

 From: Stefaan Cottenier <Stefaan.Cottenier@xxxx.be>
 To:   Saulius Grazulis <grazulis@xxxx.lt>
 Date: 2011-06-22 17:26

 /.../
 The last blocks should read:
 /.../

 for ZrTc2:

 _atom_site_label
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 Zr1 Zr 4 f 0.33333333 0.66666667 0.06243 1
 Tc1 Tc 2 a 0 0 0 1
 Tc2 Tc 6 h 0.82895 0.65790 0.25 1

 Saulius Gra\<zulis
 2011.06.23
;
_cod_database_code               1501466
1,1,4-Trimethylsilacyclohexan-4-ol
Negron, A.; Barnes, C. L.; Soderquist, J. A.; Acta Crystallographica Section C 49 (1993) 772–774; doi:10.1107/S010827019200965X

data_2001804
_publ_section_title
;
 1,1,4-Trimethylsilacyclohexan-4-ol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              772
_journal_page_last               774
_journal_paper_doi               10.1107/S010827019200965X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H18 O Si'
_chemical_formula_weight         158.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 132.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   40.880(10)
_cell_length_b                   6.733(4)
_cell_length_c                   30.160(10)
_cell_volume                     6161(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.168
_exptl_crystal_density_diffrn    1.02
_exptl_crystal_F_000             2112
_cod_data_source_file            gr0205.cif
_cod_data_source_block           gr0205_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        6161
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H18 O1 Si1'
_cod_database_code               2001804
Structure of galphimine B
Toscano, R. A.; Ortega, A.; Maldonado, E.; Gaviño, R.; Lozoya, X.; Tortoriello, J.; Acta Crystallographica Section C 49 (1993) 774–776; doi:10.1107/S0108270192006644

data_2001805
_publ_section_title
;
 Structure of galphimine B
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              774
_journal_page_last               776
_journal_paper_doi               10.1107/S0108270192006644
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C30 H44 O7,0.898(C H2 Cl2)'
_chemical_formula_sum            'C31 H46 Cl2 O7'
_chemical_formula_weight         601.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.797(4)
_cell_length_b                   15.039(7)
_cell_length_c                   20.135(8)
_cell_volume                     2967(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.366
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1288
_cod_data_source_file            hh0595.cif
_cod_data_source_block           hh0595_structure_1_of_1
_cod_original_cell_volume        2966.5(8)
_cod_database_code               2001805
Structure of a coupled carbohydrate and terpene
Abboud, K. A.; Jiang, S.; Enholm, E. J.; Acta Crystallographica Section C 49 (1993) 776–778; doi:10.1107/S0108270192010655

data_2001806
_publ_section_title
;
 Structure of a coupled carbohydrate and terpene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              776
_journal_page_last               778
_journal_paper_doi               10.1107/S0108270192010655
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C30 H34 O7'
_chemical_formula_weight         506.3
_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                 93.000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7800(10)
_cell_length_b                   6.4780(10)
_cell_length_c                   16.832(2)
_cell_volume                     1391.6(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             540
_cod_data_source_file            st1029.cif
_cod_data_source_block           st1029_structure_1_of_1
_cod_database_code               2001806
Structure of 1<i>H</i>-indazole-3-carboxylic acid
Benetollo, F.; Del Pra, A.; Acta Crystallographica Section C 49 (1993) 779–781; doi:10.1107/S0108270192010618

data_2001807
_publ_section_title
;
 Structure of 1<i>H</i>-indazole-3-carboxylic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              779
_journal_page_last               781
_journal_paper_doi               10.1107/S0108270192010618
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H6 N2 O2'
_chemical_formula_weight         162.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 96.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.402(2)
_cell_length_b                   15.025(3)
_cell_length_c                   9.467(2)
_cell_volume                     1470.8(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    .102
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      1.45
_exptl_crystal_F_000             672
_cod_data_source_file            na1014.cif
_cod_data_source_block           na1014_structure_1_of_1
_cod_database_code               2001807
Nuclear quadrupole moment of the 99Tc ground state
Errico, Leonardo; Darriba, German; Renteria, Mario; Zhengning, Tang; Emmerich, Heike; Cottenier, Stefaan; Physical Review B 77 (2008) 195118–; doi:10.1103/PhysRevB.77.195118

data_1501465
_publ_section_title
;
 Nuclear quadrupole moment of the 99Tc ground state
;
_journal_name_full               'Physical Review B'
_journal_page_first              195118
_journal_paper_doi               10.1103/PhysRevB.77.195118
_journal_volume                  77
_journal_year                    2008
_chemical_formula_sum            'Tc2 Y'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.373
_cell_length_b                   5.373
_cell_length_c                   8.847
_cell_volume                     221.187
_cod_data_source_file            YTc2-COD.cif
_cod_data_source_block           YTc2
_cod_depositor_comments
;
 This is a density functional theory prediction for the atomic positions 
 in the YTc2 crystal, using the experimental lattice constants.

 The entry has been updated according to the author's e-mail:

 From: Stefaan Cottenier <Stefaan.Cottenier@xxxx.be>
 To:   Saulius Grazulis <grazulis@xxxx.lt>
 Date: 2011-06-22 17:26

 /.../
 The last blocks should read:
 /.../

 for YTc2:

 _atom_site_label
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 Y1 Y 4 f 0.33333333 0.66666667 0.06358 1
 Tc1 Tc 2 a 0 0 0 1
 Tc2 Tc 6 h 0.82920 0.65840 0.25 1

 Saulius Gra\<zulis
 2011.06.23
;
_cod_database_code               1501465
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system
Lejaeghere, Kurt; Cottenier, Stefaan; Claessens, Serge; Waroquier, Michel; Van Speybroeck, Veronique; Physical Review B 83 (2011) 184201–; doi:10.1103/PhysRevB.83.184201

data_1501464
_publ_section_title
;
 Assessment of a low-cost protocol for an ab initio based prediction of
 the mixing enthalpy at elevated temperatures: The Fe-Mo system
;
_journal_issue                   18
_journal_name_full               'Physical Review B'
_journal_page_first              184201
_journal_paper_doi               10.1103/PhysRevB.83.184201
_journal_volume                  83
_journal_year                    2011
_chemical_formula_sum            'Fe2 Mo'
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            4
_cell_length_a                   4.6594
_cell_length_b                   4.6594
_cell_length_c                   7.7433
_cell_volume                     145.585
_cod_data_source_file            femo2.cif
_cod_data_source_block           Fe2Mo
_cod_depositor_comments
;
 This is a density functional theory prediction for the ground state
 structure of FeMo2 (lambda-phase of the Fe-Mo system).
;
_cod_database_code               1501464
Structures of glycinium phosphite and glycylglycinium phosphite
Averbuch-Pouchot, M.-T.; Acta Crystallographica Section C 49 (1993) 815–818; doi:10.1107/S0108270192010771

data_2001823
_publ_section_title
;
 Structures of glycinium phosphite and glycylglycinium phosphite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              815
_journal_page_last               818
_journal_paper_doi               10.1107/S0108270192010771
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C2 H8 N O5 P'
_chemical_formula_weight         157.062
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7920(10)
_cell_length_b                   8.4870(10)
_cell_length_c                   7.411(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     605.71(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3959
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '400 (orientation)'
_diffrn_standards_interval_time  '60 (intensity)'
_diffrn_standards_number         '2 orientation and 2 intensity'
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.317
_refine_ls_number_parameters     611
_refine_ls_number_reflns         2093
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         '0.16 (B of H)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          2093
_reflns_number_total             2154
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            pa1020.cif
_cod_data_source_block           pa1020_structure_1_of_2
_cod_original_cell_volume        607.3(3)
_cod_original_formula_sum        'C2 H8 N1 O5 P1'
_cod_database_code               2001823