LMucko/crystallography-open-database huggingface dataset:
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000040
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'H2 O26 P6 Pb10'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.8612
_cell_length_b                   9.8612
_cell_length_c                   7.4242
_cell_volume                     625.23
_cod_database_code               6000040
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000041
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'F2 O24 P6 Pb10'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.7547
_cell_length_b                   9.7547
_cell_length_c                   7.2832
_cell_volume                     600.18
_cod_database_code               6000041
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000042
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'Cl2 O24 P6 Pb10'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.9767
_cell_length_b                   9.9767
_cell_length_c                   7.3255
_cell_volume                     631.45
_cod_database_code               6000042
Powder diffraction studies of synthetic calcium and lead apatites
Kim, J. Y.; Fenton, R. R.; Hunter, B. A.; Kennedy, B. J.; Australian Journal of Chemistry 53 (2000) 679–686; doi:10.1071/CH00060

data_6000043
_publ_section_title
;
 Powder diffraction studies of synthetic calcium and lead apatites
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              679
_journal_page_last               686
_journal_paper_doi               10.1071/CH00060
_journal_volume                  53
_journal_year                    2000
_chemical_formula_sum            'Br2 O24 P6 Pb10'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.0618
_cell_length_b                   10.0618
_cell_length_c                   7.3792
_cell_volume                     646.98
_cod_database_code               6000043
Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3, HfPdSb, and Nb5Pd4P4
Wang, M. T.; Mcdonald, R.; Mar, A.; Inorganic Chemistry 39 (2000) 4936–4941; doi:10.1021/ic0006551

data_6000044
_publ_section_title
;
 Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3,
 HfPdSb, and Nb5Pd4P4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4936
_journal_page_last               4941
_journal_paper_doi               10.1021/ic0006551
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'P3 Pd4 Zr3'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   16.3870
_cell_length_b                   3.8258
_cell_length_c                   9.9790
_cell_volume                     625.62
_cod_database_code               6000044
Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3, HfPdSb, and Nb5Pd4P4
Wang, M. T.; Mcdonald, R.; Mar, A.; Inorganic Chemistry 39 (2000) 4936–4941; doi:10.1021/ic0006551

data_6000045
_publ_section_title
;
 Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3,
 HfPdSb, and Nb5Pd4P4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4936
_journal_page_last               4941
_journal_paper_doi               10.1021/ic0006551
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'H3 P3 Pd4'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   16.3400
_cell_length_b                   3.7867
_cell_length_c                   9.9540
_cell_volume                     615.90
_cod_database_code               6000045
Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3, HfPdSb, and Nb5Pd4P4
Wang, M. T.; Mcdonald, R.; Mar, A.; Inorganic Chemistry 39 (2000) 4936–4941; doi:10.1021/ic0006551

data_6000046
_publ_section_title
;
 Ternary early-transition-metal palladium pnictides Zr3Pd4P3, Hf3Pd4P3,
 HfPdSb, and Nb5Pd4P4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4936
_journal_page_last               4941
_journal_paper_doi               10.1021/ic0006551
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Hf Pd Sb'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.7540
_cell_length_b                   4.2040
_cell_length_c                   7.7010
_cell_volume                     218.66
_cod_database_code               6000046
Crystal growth and refinement of the crystal structure of mercury(II) amide chloride - HgClNH2
Leineweber, A.; Jacobs, H.; Zeitschrift Fur Anorganische Und Allgemeine Chemie 626 (2000) 2143–2145; doi:10.1002/1521-3749(200010)626:10<2143::AID-ZAAC2143>3.0.CO;2-Z

data_6000048
_publ_section_title
;
 Crystal growth and refinement of the crystal structure of mercury(II)
 amide chloride - HgClNH2
;
_journal_name_full
'Zeitschrift Fur Anorganische Und Allgemeine Chemie'
_journal_page_first              2143
_journal_page_last               2145
_journal_paper_doi
10.1002/1521-3749(200010)626:10<2143::AID-ZAAC2143>3.0.CO;2-Z
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'Cl H2 Hg N'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.7090
_cell_length_b                   4.3510
_cell_length_c                   5.1540
_cell_volume                     150.45
_cod_database_code               6000048
Crystal structure of Ni(NH3)Cl-2 and Ni(NH3)Br-2
Leineweber, A.; Jacobs, H.; Ehrenberg, H.; Zeitschrift Fur Anorganische Und Allgemeine Chemie 626 (2000) 2146–2152; doi:10.1002/1521-3749(200010)626:10<2146::AID-ZAAC2146>3.0.CO;2-H

data_6000049
_publ_section_title
;
 Crystal structure of Ni(NH3)Cl-2 and Ni(NH3)Br-2
;
_journal_name_full
'Zeitschrift Fur Anorganische Und Allgemeine Chemie'
_journal_page_first              2146
_journal_page_last               2152
_journal_paper_doi
10.1002/1521-3749(200010)626:10<2146::AID-ZAAC2146>3.0.CO;2-H
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'Cl2 H3 N Ni'
_space_group_name_H-M_alt        I2/m
_cell_angle_alpha                90.000
_cell_angle_beta                 106.301
_cell_angle_gamma                90.000
_cell_length_a                   14.8976
_cell_length_b                   3.5625
_cell_length_c                   13.9229
_cell_volume                     709.22
_cod_database_code               6000049
Crystal structure of Ni(NH3)Cl-2 and Ni(NH3)Br-2
Leineweber, A.; Jacobs, H.; Ehrenberg, H.; Zeitschrift Fur Anorganische Und Allgemeine Chemie 626 (2000) 2146–2152; doi:10.1002/1521-3749(200010)626:10<2146::AID-ZAAC2146>3.0.CO;2-H

data_6000050
_publ_section_title
;
 Crystal structure of Ni(NH3)Cl-2 and Ni(NH3)Br-2
;
_journal_name_full
'Zeitschrift Fur Anorganische Und Allgemeine Chemie'
_journal_page_first              2146
_journal_page_last               2152
_journal_paper_doi
10.1002/1521-3749(200010)626:10<2146::AID-ZAAC2146>3.0.CO;2-H
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'Br2 H3 N Ni'
_space_group_name_H-M_alt        I2/m
_cell_angle_alpha                90.000
_cell_angle_beta                 105.894
_cell_angle_gamma                90.000
_cell_length_a                   15.5764
_cell_length_b                   3.7435
_cell_length_c                   14.4224
_cell_volume                     808.82
_cod_database_code               6000050
Structural study of Ba11Fe8Ti9O41 by X-ray diffraction
Siegrist, Theo; Svensson, Christer; Vanderah, Terreil A.; Roth, Robert S.; Solid State Sciences 2 (2000) 539–544; doi:10.1016/S1293-2558(00)01073-6

data_6000051
_publ_section_title
;
 Structural study of Ba11Fe8Ti9O41 by X-ray diffraction
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              539
_journal_page_last               544
_journal_paper_doi               10.1016/S1293-2558(00)01073-6
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Ba11 Fe8 O41 Ti9'
_chemical_formula_weight         3044.14
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.7506(3)
_cell_length_b                   5.7506(3)
_cell_length_c                   61.413(2)
_cell_volume                     1758.8(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    17.99
_exptl_crystal_density_diffrn    5.75
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1925
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.0584
_cod_depositor_comments
;
 The contrast between Fe and Ti by X-ray diffraction is small,
 therefore no attempt was made to directly refine their relative
 occupancies. However, systematic assignment of Fe to tetrahedral
 sites, followed by least-squares refinements permitted
 determination of sites that are preferentially occupied by Fe.
;
_cod_database_code               6000051
VO(ReO4)(2): solid state and structural chemistry
Bastide, Beatrice; Enjalbert, Renee; Fuess, Hartmut; Galy, Jean; Solid State Sciences 2 (2000) 545–552; doi:10.1016/S1293-2558(00)01058-X

data_6000052
_publ_section_title
;
 VO(ReO4)(2): solid state and structural chemistry
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              545
_journal_page_last               552
_journal_paper_doi               10.1016/S1293-2558(00)01058-X
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'O9 Re2 V'
_chemical_formula_weight         567.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7110(4)
_cell_length_b                   14.699(1)
_cell_length_c                   8.8230(4)
_cell_volume                     740.66(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    33.86
_exptl_crystal_density_diffrn    5.088
_exptl_crystal_F_000             980
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1052
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.093
_cod_database_code               6000052
Synthesis, crystal structure and magnetic properties of a (μ-hydroxo)(μ-pyrazolato) dicopper(II) complex
Kara, H.; Elerman, Y.; Prout, K.; Zeitschrift für Naturforschung B 55 (2000) 796–802; doi:10.1515/znb-2000-0903

data_6000053
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a
 (\m-hydroxo)(\m-pyrazolato) dicopper(II) complex
;
_journal_issue                   9
_journal_name_full               'Zeitschrift f\"ur Naturforschung B'
_journal_page_first              796
_journal_page_last               802
_journal_paper_doi               10.1515/znb-2000-0903
_journal_volume                  55
_journal_year                    2000
_chemical_formula_sum            'C22 H20 Cl2 Cu2 N4 O3'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.730
_cell_angle_beta                 94.040
_cell_angle_gamma                108.080
_cell_length_a                   9.6220
_cell_length_b                   10.9210
_cell_length_c                   11.4200
_cell_volume                     1110.22
_cod_database_code               6000053
Li4MgReO6: An S=1/2 antiferromagnet exhibiting spin-glass behavior
Bieringer, M.; Greedan, J. E.; Luke, G. M.; Physical Review B 62 (2000) 6521–6529; doi:10.1103/PhysRevB.62.6521

data_6000054
_publ_section_title
;
 Li4MgReO6: An S=1/2 antiferromagnet exhibiting spin-glass behavior
;
_journal_name_full               'Physical Review B'
_journal_page_first              6521
_journal_page_last               6529
_journal_paper_doi               10.1103/PhysRevB.62.6521
_journal_volume                  62
_journal_year                    2000
_chemical_formula_sum            'Li4 Mg O6 Re'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 109.835
_cell_angle_gamma                90.000
_cell_length_a                   5.0978
_cell_length_b                   8.8163
_cell_length_c                   5.0815
_cell_volume                     214.83
_cod_database_code               6000054
Superstructure of tetragonal BaGd2Mn2O7
Kamegashira, N.; Satoh, H.; Mikami, T.; Journal of Alloys and Compounds 311 (2000) 69–73; doi:10.1016/S0925-8388(00)00864-1

data_6000055
_publ_section_title
;
 Superstructure of tetragonal BaGd2Mn2O7
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              69
_journal_page_last               73
_journal_paper_doi               10.1016/S0925-8388(00)00864-1
_journal_volume                  311
_journal_year                    2000
_chemical_formula_sum            'Ba Gd2 Mn2 O7'
_space_group_name_H-M_alt        'P 42/m n m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.5014
_cell_length_b                   5.5014
_cell_length_c                   20.2457
_cell_volume                     612.74
_cod_database_code               6000055
The magnetic structure of TbNiAlD1.1
Brinks, H. W.; Yartys, V. A.; Hauback, B. C.; Fjellvag, H.; Yvon, K.; Gingl, F.; Vogt, T.; Journal of Alloys and Compounds 311 (2000) 114–119; doi:10.1016/S0925-8388(00)01034-3

data_6000056
_publ_section_title
;
 The magnetic structure of TbNiAlD1.1
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              114
_journal_page_last               119
_journal_paper_doi               10.1016/S0925-8388(00)01034-3
_journal_volume                  311
_journal_year                    2000
_chemical_formula_sum            'Al D1.1 Ni Tb'
_space_group_name_H-M_alt        'A m m 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.6554
_cell_length_b                   12.3954
_cell_length_c                   7.6316
_cell_volume                     345.79
_diffrn_ambient_temperature      3.8
_cod_database_code               6000056
Mercury(I) molybdates and tungstates: Hg2WO4 and two modifications of Hg2MoO4
Mormann, T. J.; Jeitschko, W.; Inorganic Chemistry 39 (2000) 4219–4223; doi:10.1021/ic000331c

data_6000057
_publ_section_title
;
 Mercury(I) molybdates and tungstates: Hg2WO4 and two modifications of
 Hg2MoO4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4219
_journal_page_last               4223
_journal_paper_doi               10.1021/ic000331c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Hg2 Mo O4'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 101.010
_cell_angle_gamma                90.000
_cell_length_a                   5.1131
_cell_length_b                   9.0183
_cell_length_c                   10.860000
_cell_volume                     491.5534
_cod_database_code               6000057
Mercury(I) molybdates and tungstates: Hg2WO4 and two modifications of Hg2MoO4
Mormann, T. J.; Jeitschko, W.; Inorganic Chemistry 39 (2000) 4219–4223; doi:10.1021/ic000331c

data_6000058
_publ_section_title
;
 Mercury(I) molybdates and tungstates: Hg2WO4 and two modifications of
 Hg2MoO4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4219
_journal_page_last               4223
_journal_paper_doi               10.1021/ic000331c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Hg2 Mo O4'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 115.196
_cell_angle_gamma                90.000
_cell_length_a                   8.7352
_cell_length_b                   11.5519
_cell_length_c                   4.9305
_cell_volume                     450.19
_cod_database_code               6000058
Mercury(I) molybdates and tungstates: Hg2WO4 and two modifications of Hg2MoO4
Mormann, T. J.; Jeitschko, W.; Inorganic Chemistry 39 (2000) 4219–4223; doi:10.1021/ic000331c

data_6000059
_publ_section_title
;
 Mercury(I) molybdates and tungstates: Hg2WO4 and two modifications of
 Hg2MoO4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4219
_journal_page_last               4223
_journal_paper_doi               10.1021/ic000331c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Hg2 O4 W'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 114.860
_cell_angle_gamma                90.000
_cell_length_a                   8.7300
_cell_length_b                   11.4760
_cell_length_c                   4.9324
_cell_volume                     448.37
_cod_database_code               6000059
Ab-initio xrpd crystal structure and giant hysteretic effect (H-c=5.9 T) of a new hybrid terephthalate-based cobalt(II) magnet
Huang, Z. L.; Drillon, M.; Masciocchi, N.; Sironi, A.; Zhao, J. T.; Rabu, P.; Panissod, P.; Chemistry of Materials 12 (2000) 2805–2812; doi:10.1021/cm000386c

data_6000060
_publ_section_title
;
 Ab-initio xrpd crystal structure and giant hysteretic effect (H-c=5.9 T)
 of a new hybrid terephthalate-based cobalt(II) magnet
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2805
_journal_page_last               2812
_journal_paper_doi               10.1021/cm000386c
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C8 H6 Co2 O6'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 95.746
_cell_angle_gamma                90.000
_cell_length_a                   19.9430
_cell_length_b                   3.2895
_cell_length_c                   6.2896
_cell_volume                     410.54
_cod_database_code               6000060
High-temperature synthesis and single-crystal X-ray structure determination of Sr10Sm6Si30Al6O7N54 - a layered sialon with an ordered distribution of Si, Al, O, and N
Lauterbach, Rainer; Schnick, Wolfgang; Solid State Sciences 2 (2000) 463–472; doi:10.1016/S1293-2558(00)00147-3

data_6000061
_publ_section_title
;
 High-temperature synthesis and single-crystal X-ray structure
 determination of Sr10Sm6Si30Al6O7N54 - a layered sialon with an ordered
 distribution of Si, Al, O, and N
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              463
_journal_page_last               472
_journal_paper_doi               10.1016/S1293-2558(00)00147-3
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Al6 N54 O7 Si30 Sm6 Sr10'
_chemical_formula_weight         3651.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           42
_space_group_name_Hall           'F 2 -2'
_space_group_name_H-M_alt        'F m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0694(9)
_cell_length_b                   33.324(2)
_cell_length_c                   9.9536(5)
_cell_volume                     5661.8(5)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    16.275
_exptl_crystal_density_diffrn    4.284
_exptl_crystal_F_000             6736
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3850
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_gt          0.1273
_cod_database_code               6000061