LMucko/crystallography-open-database huggingface dataset:
Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Acta Crystallographica, Section B: Structural Science 56 (2000) 419–425; doi:10.1107/S0108768100000252

data_6000117
_publ_section_title
;
 Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical
 transformation in the solid state
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              419
_journal_page_last               425
_journal_paper_doi               10.1107/S0108768100000252
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'beta-trans-[Pd (N H3)2 I2]'
_chemical_formula_moiety         'H6 I2 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 I2)'
_chemical_formula_sum            'H6 I2 N2 Pd'
_chemical_formula_weight         394.29
_chemical_name_systematic        'beta-trans-diammine diiodide palladium(II)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'DBW3.2S, Young, et al, 1977'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.8347(5)
_cell_length_b                   8.8410(5)
_cell_length_c                   8.6081(2)
_cell_measurement_temperature    293
_cell_volume                     672.36(5)
_computing_cell_refinement       'Modified Rietveld program DBWM'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG home program'
_computing_publication_material  ?
_computing_structure_refinement  'Modified Rietveld program DBWM'
_computing_structure_solution    'Patterson & Fourier synth. (home progr.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_process_details   none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_duplicate_entry             2102061
_cod_database_code               6000117
The tetragonal phase of Na0.5Bi0.5TiO3 - a new variant of the perovskite structure
Jones, G. O.; Thomas, P. A.; Acta Crystallographica B 56 (2000) 426–430; doi:10.1107/S0108768100001166

data_6000118
_publ_section_title
;
 The tetragonal phase of Na0.5Bi0.5TiO3 -
 a new variant of the perovskite structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              426
_journal_page_last               430
_journal_paper_doi               10.1107/S0108768100001166
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Bi0.5 Na0.5 O3 Ti'
_space_group_name_H-M_alt        'P 4 b m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.5191
_cell_length_b                   5.5191
_cell_length_c                   3.9085
_cell_volume                     119.05
_diffrn_ambient_temperature      698
_cod_duplicate_entry             2102068
_cod_database_code               6000118
Terephthalate salts: salts of monopositive cations
Kaduk, J. A.; Acta Crystallographica B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_6000119
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H4 Li2 O4'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 93.155
_cell_angle_gamma                90.000
_cell_length_a                   8.3592
_cell_length_b                   5.1321
_cell_length_c                   8.4849
_cell_volume                     363.45
_cod_duplicate_entry             2102067
_cod_database_code               6000119
Terephthalate salts: salts of monopositive cations
Kaduk, J. A.; Acta Crystallographica B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_6000120
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H4 Na2 O4'
_space_group_name_H-M_alt        Pbc2
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.5480
_cell_length_b                   10.8160
_cell_length_c                   18.9943
_cell_volume                     728.92
_cod_duplicate_entry             2102062
_cod_database_code               6000120
Terephthalate salts: salts of monopositive cations
Kaduk, J. A.; Acta Crystallographica B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_6000121
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H12 N2 O4'
_space_group_name_H-M_alt        Pbc2
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.0053
_cell_length_b                   11.8136
_cell_length_c                   20.1857
_cell_volume                     955.13
_cod_duplicate_entry             2102063
_cod_database_code               6000121
Terephthalate salts: salts of monopositive cations
Kaduk, J. A.; Acta Crystallographica B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_6000122
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H4 K2 O2'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.080
_cell_angle_gamma                90.000
_cell_length_a                   10.5610
_cell_length_b                   3.9440
_cell_length_c                   11.5350
_cell_volume                     442.01
_cod_duplicate_entry             2102064
_cod_database_code               6000122
Terephthalate salts: salts of monopositive cations
Kaduk, J. A.; Acta Crystallographica B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_6000123
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H5 K O4'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 98.040
_cell_angle_gamma                90.000
_cell_length_a                   18.8250
_cell_length_b                   3.7700
_cell_length_c                   11.1790
_cell_volume                     785.58
_cod_duplicate_entry             2102065
_cod_database_code               6000123
Terephthalate salts: salts of monopositive cations
Kaduk, J. A.; Acta Crystallographica B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_6000124
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H9 N O4'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.560
_cell_angle_gamma                90.000
_cell_length_a                   18.9240
_cell_length_b                   3.7967
_cell_length_c                   11.4810
_cell_volume                     822.28
_cod_duplicate_entry             2102066
_cod_database_code               6000124
Crystal structure determination of 2-oxo-3-benzoyloxazolo[3,Z-a]pyridine from X-ray powder data
Zhukov, S. G.; Babaev, E. V.; Chernyshev, V. V.; Rybakov, V. B.; Sonneveld, E. J.; Schenk, H.; Zeitschrift für Kristallographie 215 (2000) 306–308; doi:10.1524/zkri.2000.215.5.306

data_6000125
_publ_section_title
;
 Crystal structure determination of 2-oxo-3-benzoyloxazolo[3,Z-a]pyridine
 from X-ray powder data
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   5
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              306
_journal_page_last               308
_journal_paper_doi               10.1524/zkri.2000.215.5.306
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C14 H9 N O3'
_space_group_name_H-M_alt        'P n a 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.9400
_cell_length_b                   24.5620
_cell_length_c                   5.4020
_cell_volume                     1053.51
_cod_database_code               6000125
NiGe2: a new intermetallic compound synthesized under high-pressure
Takizawa, H.; Uheda, K.; Endo, T.; Journal of Alloys and Compounds 305 (2000) 306–310; doi:10.1016/S0925-8388(00)00733-7

data_6000126
_publ_section_title
;
 NiGe2: a new intermetallic compound synthesized under high-pressure
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              306
_journal_page_last               310
_journal_paper_doi               10.1016/S0925-8388(00)00733-7
_journal_volume                  305
_journal_year                    2000
_chemical_formula_sum            'Ge2 Ni'
_space_group_name_H-M_alt        'C m c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.8300
_cell_length_b                   5.7630
_cell_length_c                   5.7620
_cell_volume                     359.63
_cod_database_code               6000126
The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k
Ibberson, R. M.; David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K.; Journal of Molecular Structure 524 (2000) 121–128; doi:10.1016/S0022-2860(99)00448-2

data_6000130
_publ_section_title
;
 The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              121
_journal_page_last               128
_journal_paper_doi               10.1016/S0022-2860(99)00448-2
_journal_volume                  524
_journal_year                    2000
_chemical_formula_sum            'C8 D10'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.1550
_cell_length_b                   7.4649
_cell_length_c                   16.8814
_cell_volume                     1279.71
_diffrn_ambient_temperature      4.5
_cod_database_code               6000130
The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k
Ibberson, R. M.; David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K.; Journal of Molecular Structure 524 (2000) 121–128; doi:10.1016/S0022-2860(99)00448-2

data_6000131
_publ_section_title
;
 The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              121
_journal_page_last               128
_journal_paper_doi               10.1016/S0022-2860(99)00448-2
_journal_volume                  524
_journal_year                    2000
_chemical_formula_sum            'C8 D10'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.713
_cell_angle_gamma                90.000
_cell_length_a                   5.7337
_cell_length_b                   4.9485
_cell_length_c                   11.1385
_cell_volume                     310.53
_diffrn_ambient_temperature      4.5
_cod_database_code               6000131
Crystal structures and semiconductor properties of alkline metal selenides MHgSbSe~3~ (M = K, Rb, Cs)
Chen, Z.; Wang, R.-J.; Acta Chimica Sinica 58 (2000) 326–331; doi:

data_6000132
_publ_section_title
;
 Crystal structures and semiconductor properties of alkline metal
 selenides MHgSbSe~3~ (M = K, Rb, Cs)
;
_journal_issue                   3
_journal_name_full               'Acta Chimica Sinica'
_journal_page_first              326
_journal_page_last               331
_journal_volume                  58
_journal_year                    2000
_chemical_formula_sum            'Cs Hg Sb Se3'
_space_group_name_H-M_alt        'C m c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.444(1)
_cell_length_b                   15.514(6)
_cell_length_c                   11.261(7)
_cell_volume                     776.38
_refine_ls_R_factor_all          0.0605
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.1234
_cod_database_code               6000132
Crystal structures and semiconductor properties of alkaline metal selenides MHgSbSe~3~ (M = K, Rb, Cs)
Chen, Z.; Wang, R.-J.; Acta Chimica Sinica 58 (2000) 326–331; doi:

data_6000133
_publ_section_title
;
 Crystal structures and semiconductor properties of alkaline metal
 selenides MHgSbSe~3~ (M = K, Rb, Cs)
;
_journal_issue                   3
_journal_name_full               'Acta Chimica Sinica'
_journal_page_first              326
_journal_page_last               331
_journal_volume                  58
_journal_year                    2000
_chemical_formula_sum            'Hg Rb Sb Se3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 106.600
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.7580
_cell_length_b                   11.2340
_cell_length_c                   8.8490
_cell_volume                     739.08
_refine_ls_R_factor_all          0.0552
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.1198
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_database_code               6000133
Crystal structures and semiconductor properties of alkaline metal selenides MHgSbSe~3~ (M = K, Rb, Cs)
Chen, Z.; Wang, R.-J.; Acta Chimica Sinica 58 (2000) 326–331; doi:

data_6000134
_publ_section_title
;
 Crystal structures and semiconductor properties of alkaline metal
 selenides MHgSbSe~3~ (M = K, Rb, Cs)
;
_journal_issue                   3
_journal_name_full               'Acta Chimica Sinica'
_journal_page_first              326
_journal_page_last               331
_journal_volume                  58
_journal_year                    2000
_chemical_formula_sum            'Hg K Sb Se3'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_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_formula_units_Z            8
_cell_length_a                   19.4820
_cell_length_b                   8.5230
_cell_length_c                   9.8300
_cell_volume                     1632.22
_refine_ls_R_factor_all          0.077
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.118
_cod_duplicate_entry             1520940
_cod_database_code               6000134
Hybrid open-frameworks: hydrothermal synthesis, structure determinations and magnetic properties of MIL-29, two copper diphosphonates (Cu-II(H2O))(2){O3P-X-PO3} with X=C2H4, CH2-C6H4-CH2
Riou, D.; Belier, F.; Serre, C.; Nogues, M.; Vichard, D.; Ferey, G.; International Journal of Inorganic Materials 2 (2000) 29–33; doi:10.1016/S1466-6049(99)00066-5

data_6000135
_publ_section_title
;
 Hybrid open-frameworks: hydrothermal synthesis, structure determinations
 and magnetic properties of MIL-29, two copper diphosphonates
 (Cu-II(H2O))(2){O3P-X-PO3} with X=C2H4, CH2-C6H4-CH2
;
_journal_name_full
;
 International Journal of Inorganic Materials
;
_journal_page_first              29
_journal_page_last               33
_journal_paper_doi               10.1016/S1466-6049(99)00066-5
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C2 H8 Cu2 O8 P2'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 116.281
_cell_angle_gamma                90.000
_cell_length_a                   8.0670
_cell_length_b                   7.5889
_cell_length_c                   7.3997
_cell_volume                     406.18
_cod_database_code               6000135
Hybrid open-frameworks: hydrothermal synthesis, structure determinations and magnetic properties of MIL-29, two copper diphosphonates (Cu-II(H2O))(2){O3P-X-PO3} with X=C2H4, CH2-C6H4-CH2
Riou, D.; Belier, F.; Serre, C.; Nogues, M.; Vichard, D.; Ferey, G.; International Journal of Inorganic Materials 2 (2000) 29–33; doi:10.1016/S1466-6049(99)00066-5

data_6000136
_publ_section_title
;
 Hybrid open-frameworks: hydrothermal synthesis, structure determinations
 and magnetic properties of MIL-29, two copper diphosphonates
 (Cu-II(H2O))(2){O3P-X-PO3} with X=C2H4, CH2-C6H4-CH2
;
_journal_name_full
;
 International Journal of Inorganic Materials
;
_journal_page_first              29
_journal_page_last               33
_journal_paper_doi               10.1016/S1466-6049(99)00066-5
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C8 H12 Cu2 O8 P2'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 92.340
_cell_angle_gamma                90.000
_cell_length_a                   10.8120
_cell_length_b                   7.5770
_cell_length_c                   7.4120
_cell_volume                     606.70
_cod_database_code               6000136
Subsolidus phase relations and dielectric properties in the SrO-Al2O3-Nb2O5 system
Chan, J. Y.; Levin, I.; Vanderah, T. A.; Geyer, R. G.; Roth, R. S.; International Journal of Inorganic Materials 2 (2000) 107–114; doi:10.1016/S1466-6049(00)00014-3

data_6000137
_publ_section_title
;
 Subsolidus phase relations and dielectric properties in the
 SrO-Al2O3-Nb2O5 system
;
_journal_name_full
;
 International Journal of Inorganic Materials
;
_journal_page_first              107
_journal_page_last               114
_journal_paper_doi               10.1016/S1466-6049(00)00014-3
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Al Nb O6 Sr2'
_space_group_name_H-M_alt        Fm3m
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.7791
_cell_length_b                   7.7791
_cell_length_c                   7.7791
_cell_volume                     470.75
_cod_database_code               6000137
Subsolidus phase relations and dielectric properties in the SrO-Al2O3-Nb2O5 system
Chan, J. Y.; Levin, I.; Vanderah, T. A.; Geyer, R. G.; Roth, R. S.; International Journal of Inorganic Materials 2 (2000) 107–114; doi:10.1016/S1466-6049(00)00014-3

data_6000138
_publ_section_title
;
 Subsolidus phase relations and dielectric properties in the
 SrO-Al2O3-Nb2O5 system
;
_journal_name_full
;
 International Journal of Inorganic Materials
;
_journal_page_first              107
_journal_page_last               114
_journal_paper_doi               10.1016/S1466-6049(00)00014-3
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Al Nb O8 Sr4'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 97.332
_cell_angle_gamma                90.000
_cell_length_a                   7.1728
_cell_length_b                   5.8024
_cell_length_c                   19.7330
_cell_volume                     814.56
_cod_database_code               6000138
Subsolidus phase relations and dielectric properties in the SrO-Al2O3-Nb2O5 system
Chan, J. Y.; Levin, I.; Vanderah, T. A.; Geyer, R. G.; Roth, R. S.; International Journal of Inorganic Materials 2 (2000) 107–114; doi:10.1016/S1466-6049(00)00014-3

data_6000139
_publ_section_title
;
 Subsolidus phase relations and dielectric properties in the
 SrO-Al2O3-Nb2O5 system
;
_journal_name_full
;
 International Journal of Inorganic Materials
;
_journal_page_first              107
_journal_page_last               114
_journal_paper_doi               10.1016/S1466-6049(00)00014-3
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Al0.7 Nb9.3 O30 Sr5.7'
_space_group_name_H-M_alt        'P 4 b m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.3740
_cell_length_b                   12.3740
_cell_length_c                   3.8785
_cell_volume                     593.86
_cod_database_code               6000139