LMucko/crystallography-open-database huggingface dataset:
Synthesis and resolution of a chiral analogue of 2,2,6,6-tetramethylpiperidine and of its corresponding nitroxide
Einhorn, Jacques; Einhorn, Cathy; Ratajczak, Fabien; Durif, André; Averbuch, Marie-Thérèse; Pierre, Jean-Louis; Tetrahedron Letters 39 (1998) 2565–2568; doi:10.1016/S0040-4039(98)00244-5

data_2000104
_publ_section_title
;
 Synthesis and resolution of a chiral analogue of 2,2,6,6-tetramethylpiperidine
 and of its corresponding nitroxide
;
_journal_issue                   17
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              2565
_journal_page_last               2568
_journal_paper_doi               10.1016/S0040-4039(98)00244-5
_journal_volume                  39
_journal_year                    1998
_chemical_formula_sum            'C19 H22 N O'
_chemical_melting_point          400.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.843(2)
_cell_length_b                   18.315(4)
_cell_length_c                   10.731(3)
_cell_volume                     1585.627
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.174
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.034
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H22 N1 O1'
_cod_database_code               2000104
Structure of tris(ethylenediammonium) bis(cyclo-triphosphate)
Averbuch-Pouchot, M. T.; Durif, A.; Guitel, J. C.; Acta Crystallographica, Section C: Crystal Structure Communications 45 (1989) 1320–1322; doi:10.1107/s0108270189000909

data_2000105
_publ_section_title
;
 Structure of tris(ethylenediammonium) bis(cyclo-triphosphate)
;
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1320
_journal_page_last               1322
_journal_paper_doi               10.1107/s0108270189000909
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'C6 H30 N6 O18 P6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.14(5)
_cell_angle_beta                 102.73(5)
_cell_angle_gamma                86.71(5)
_cell_formula_units_Z            2
_cell_length_a                   15.558(8)
_cell_length_b                   10.450(6)
_cell_length_c                   7.639(4)
_cell_volume                     1174.716
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.862
_refine_ls_R_factor_gt           0.027
_refine_ls_wR_factor_gt          0.027
_cod_database_code               2000105
Structure of a pyridyl-containing macrobicyclic molecule, potential transition-metal complexing agent and NADH model precursor
Dutasta, J. P.; Gellon, G.; Pierre, J. L.; Averbuch-Pouchot, M. T.; Durif, A.; Acta Crystallographica, Section C: Crystal Structure Communications 46 (1990) 259–261; doi:10.1107/s0108270189006189

data_2000106
_publ_section_title
;
 Structure of a pyridyl-containing macrobicyclic molecule, potential
 transition-metal complexing agent and NADH model precursor
;
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              259
_journal_page_last               261
_journal_paper_doi               10.1107/s0108270189006189
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C17 H25 N5 O2'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.734(9)
_cell_length_b                   20.806(10)
_cell_length_c                   7.625(6)
_cell_volume                     1702.903
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.293
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_gt          0.055
_cod_database_code               2000106
Chemical preparation and structural investigation of a new cyclohexaphosphate: (C~6~H~5~NH~3~)~6~P~6~O~18~ · 6H~2~O
Elmokhtar, O. S. M.; Abid, S.; Rzaigui, M.; Durif, A.; Materials Chemistry and Physics 42 (1995) 225–230; doi:10.1016/0254-0584(95)01594-9

data_2000107
_publ_section_title
;
 Chemical preparation and structural investigation of a new cyclohexaphosphate:
 (C~6~H~5~NH~3~)~6~P~6~O~18~ &#x00B7; 6H~2~O
;
_journal_issue                   3
_journal_name_full               'Materials Chemistry and Physics'
_journal_page_first              225
_journal_page_last               230
_journal_paper_doi               10.1016/0254-0584(95)01594-9
_journal_volume                  42
_journal_year                    1995
_chemical_formula_sum            'C36 H60 N6 O24 P6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.91(5)
_cell_angle_beta                 110.82(5)
_cell_angle_gamma                79.04(5)
_cell_formula_units_Z            2
_cell_length_a                   12.353(8)
_cell_length_b                   11.944(8)
_cell_length_c                   10.154(5)
_cell_volume                     1268.620
_exptl_crystal_density_diffrn    3.0
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.042
_cod_database_code               2000107
Determination des liaisons hydrogene dans le compose d'addition uree- acide tellurique: Te(OH)~6~(CO(NH~2~)~2~)~2~
Averbuch-Pouchot, M.-T.; Durif, A.; Comptes Rendus des Seances de l'Academie des Sciences, Serie 2: Mecanique-Physique, Chimie, Sciences de l'Univers, Sciences de la Terre 309 (1989) 25–28; doi:

data_2000108
_publ_section_title
;
 Determination des liaisons hydrogene dans le compose d'addition uree-
 acide tellurique: Te(OH)~6~(CO(NH~2~)~2~)~2~
;
_journal_coden_ASTM              CRAMED
_journal_name_full
;
 Comptes Rendus des Seances de l'Academie des Sciences, Serie 2:
 Mecanique-Physique, Chimie, Sciences de l'Univers, Sciences de la Terre
;
_journal_page_first              25
_journal_page_last               28
_journal_volume                  309
_journal_year                    1989
_chemical_formula_structural     'Te(OH)6 (CO(NH2)2)2'
_chemical_formula_sum            'C2 H14 N4 O8 Te'
_chemical_name_systematic        'Telluric acid urea (1/2)'
_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                 129.15(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.815(8)
_cell_length_b                   8.882(5)
_cell_length_c                   10.020(5)
_cell_volume                     1022.5(12)
_diffrn_ambient_temperature      ?
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.031
_cod_duplicate_entry             1007188
_cod_original_cell_volume        1022.491
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C2 H14 N4 O8 Te1'
_cod_database_code               2000108
Structure of a strontium ethylenediammonium cyclo-tetraphosphate hydrate
M. Bagieu-Beucher; A. Durif; J. C. Guitel; Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. 44 (1988) 2063–2065; doi:10.1107/S0108270188008479

data_2000109
_publ_section_title
;
 Structure of a strontium ethylenediammonium cyclo-tetraphosphate hydrate
;
_journal_name_full
'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
_journal_page_first              2063
_journal_page_last               2065
_journal_paper_doi               10.1107/S0108270188008479
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'C2 H20 N2 O17 P4 Sr'
_chemical_name_systematic
'strontium ethylenediammonium cyclo-tetraphosphate hydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.863(15)
_cell_length_b                   15.317(13)
_cell_length_c                   13.109(10)
_cell_volume                     3586.722
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    2.058
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.034
_cod_depositor_comments
;

  1. Removing atoms marked with stars from the atom list. These atoms
  were symmetry equivalent of some other atoms provided in this entry;
  thus the entry contained more than an asymmetric unit, which
  prevented correct molecule generation and composition
  computations. With the atoms removed, the calculated summary formula
  now matches that declared by the authors.

  2. Updating the bibliography record (checking against the IUCr
  site).

  Saulius Gra\<zulis
  2013-11-01
;
_cod_original_formula_sum        'C2 H20 N2 O17 P4 Sr1'
_cod_database_code               2000109
Structure of bis(ethylenediammonium) cyclo-tetraphosphate monohydrate
Averbuch-Pouchot, M. T.; Durif, A.; Guitel, J. C.; Acta Crystallographica, Section C: Crystal Structure Communications 45 (1989) 428–430; doi:10.1107/s0108270188011989

data_2000110
_publ_section_title
;
 Structure of bis(ethylenediammonium) cyclo-tetraphosphate monohydrate
;
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              428
_journal_page_last               430
_journal_paper_doi               10.1107/s0108270188011989
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'C4 H22 N4 O13 P4'
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.168(9)
_cell_length_b                   8.599(6)
_cell_length_c                   15.152(10)
_cell_volume                     1715.686
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.786
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.033
_cod_database_code               2000110
Structure of an antipyrine-monophosphoric acid complex
Tordjman, I.; Durif, A.; Masse, R.; Acta Crystallographica, Section C: Crystal Structure Communications 47 (1991) 351–353; doi:10.1107/s010827019000511x

data_2000111
_publ_section_title
;
 Structure of an antipyrine-monophosphoric acid complex
;
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              351
_journal_page_last               353
_journal_paper_doi               10.1107/s010827019000511x
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C22 H27 N4 O6 P'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.07(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.14(2)
_cell_length_b                   11.393(7)
_cell_length_c                   18.55(2)
_cell_volume                     4772.526
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.321
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_gt          0.041
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H27 N4 O6 P1'
_cod_database_code               2000111
Structure cristalline de la molécule schématisée par l'équilibre tautomère: amino-2 phényl-5 thiazolinone-4 ⇌ imino-2 phényl-5 thiazolidinone-4
Mornon, J. P.; Raveau, B.; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry 27 (1971) 95–108; doi:10.1107/S0567740871001754

data_2000112
_publ_section_title
;
 Structure cristalline de la mol\'ecule sch\'ematis\'ee par
 l'\'equilibre tautom\`ere: amino-2 ph\'enyl-5 thiazolinone-4
 &#x21CC; imino-2 ph\'enyl-5 thiazolidinone-4
;
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Crystallography and
 Crystal Chemistry
;
_journal_page_first              95
_journal_page_last               108
_journal_paper_doi               10.1107/S0567740871001754
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'C9 H8 N2 O S'
_chemical_name_common            2-Imino-5-phenyl-thiazolidin-4-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.0(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.30(5)
_cell_length_b                   33.25(15)
_cell_length_c                   6.75(4)
_cell_volume                     1807.628
_exptl_crystal_density_diffrn    1.41
_refine_ls_R_factor_gt           0.11
_refine_ls_wR_factor_gt          0.11
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9 H8 N2 O1 S1'
_cod_database_code               2000112
Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~ Clusters
Leclaire, A.; Guesdon, A.; Berrah, F.; Borel, M. M.; Raveau, B.; Journal of Solid State Chemistry 145 (1999) 291–301; doi:10.1006/jssc.1999.8268

data_2000113
_publ_section_title
;
 Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~
 Clusters
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               301
_journal_paper_doi               10.1006/jssc.1999.8268
_journal_volume                  145
_journal_year                    1999
_chemical_formula_sum            'C16 H86 Cd4 Mo12 N4 O72 P8'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.867(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.503(1)
_cell_length_b                   12.267(1)
_cell_length_c                   22.202(2)
_cell_volume                     3879.088
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.057
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000113
Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~ Clusters
Leclaire, A.; Guesdon, A.; Berrah, F.; Borel, M. M.; Raveau, B.; Journal of Solid State Chemistry 145 (1999) 291–301; doi:10.1006/jssc.1999.8268

data_2000114
_publ_section_title
;
 Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~
 Clusters
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               301
_journal_paper_doi               10.1006/jssc.1999.8268
_journal_volume                  145
_journal_year                    1999
_chemical_formula_sum            'C16 H90 Cd2 Mo12 N4 O72 P8'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.620(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.123(1)
_cell_length_b                   12.305(1)
_cell_length_c                   19.264(2)
_cell_volume                     3544.316
_diffrn_ambient_temperature      ?
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.036
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2000114
Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~ Clusters
Leclaire, A.; Guesdon, A.; Berrah, F.; Borel, M. M.; Raveau, B.; Journal of Solid State Chemistry 145 (1999) 291–301; doi:10.1006/jssc.1999.8268

data_2000115
_publ_section_title
;
 Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~
 Clusters
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               301
_journal_paper_doi               10.1006/jssc.1999.8268
_journal_volume                  145
_journal_year                    1999
_chemical_formula_sum            'C24 H98.6 Cd3 Mo12 N6 O73.3 P8'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.593(6)
_cell_angle_beta                 82.067(7)
_cell_angle_gamma                87.372(8)
_cell_formula_units_Z            1
_cell_length_a                   11.820(1)
_cell_length_b                   13.248(1)
_cell_length_c                   14.794(1)
_cell_volume                     2136.126
_diffrn_ambient_temperature      ?
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.036
_cod_database_code               2000115
Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~ Clusters
Leclaire, A.; Guesdon, A.; Berrah, F.; Borel, M. M.; Raveau, B.; Journal of Solid State Chemistry 145 (1999) 291–301; doi:10.1006/jssc.1999.8268

data_2000116
_publ_section_title
;
 Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~
 Clusters
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               301
_journal_paper_doi               10.1006/jssc.1999.8268
_journal_volume                  145
_journal_year                    1999
_chemical_formula_sum            'C8 H58 Mo12 N2 O74 P8 Zn3'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.772(8)
_cell_angle_beta                 71.517(9)
_cell_angle_gamma                76.728(7)
_cell_formula_units_Z            1
_cell_length_a                   11.535(1)
_cell_length_b                   14.344(1)
_cell_length_c                   14.500(2)
_cell_volume                     2089.804
_exptl_crystal_density_diffrn    2.35
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_gt          0.055
_cod_database_code               2000116
Two New Closely Related MoV Hydroxymonophosphates Built Up of Cd[Mo~6~P~4~O~25~(OH)~6~]~2~ And Cd[Mo~6~P~4~O~26~(OH)~5~]~2~ Clusters
Guesdon, A.; Borel, M. M.; Leclaire, A.; Raveau, B.; Chemistry - A European Journal 3 (1997) 1797–1800; doi:10.1002/chem.19970031111

data_2000117
_publ_section_title
;
 Two New Closely Related MoV Hydroxymonophosphates Built Up of
 Cd[Mo~6~P~4~O~25~(OH)~6~]~2~ And Cd[Mo~6~P~4~O~26~(OH)~5~]~2~ Clusters
;
_journal_issue                   11
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              1797
_journal_page_last               1800
_journal_paper_doi               10.1002/chem.19970031111
_journal_volume                  3
_journal_year                    1997
_chemical_formula_sum            'C16 H80 Cd3 Mo12 N4 Na2 O72 P8'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.239(8)
_cell_angle_beta                 89.83(1)
_cell_angle_gamma                114.313(8)
_cell_formula_units_Z            1
_cell_length_a                   12.340(2)
_cell_length_b                   12.596(1)
_cell_length_c                   14.717(2)
_cell_volume                     1972.288
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.747
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.034
_cod_database_code               2000117
Two New Closely Related MoV Hydroxymonophosphates Built Up of Cd[Mo~6~P~4~O~25~(OH)~6~]~2~ And Cd[Mo~6~P~4~O~26~(OH)~5~]~2~ Clusters
Guesdon, A.; Borel, M. M.; Leclaire, A.; Raveau, B.; Chemistry - A European Journal 3 (1997) 1797–1800; doi:10.1002/chem.19970031111

data_2000118
_publ_section_title
;
 Two New Closely Related MoV Hydroxymonophosphates Built Up of
 Cd[Mo~6~P~4~O~25~(OH)~6~]~2~ And Cd[Mo~6~P~4~O~26~(OH)~5~]~2~ Clusters
;
_journal_issue                   11
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              1797
_journal_page_last               1800
_journal_paper_doi               10.1002/chem.19970031111
_journal_volume                  3
_journal_year                    1997
_chemical_formula_sum            'C32 H148 Cd9 Mo24 N8 O139 P16'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.33(1)
_cell_angle_beta                 86.87(1)
_cell_angle_gamma                64.08(1)
_cell_formula_units_Z            1
_cell_length_a                   11.943(1)
_cell_length_b                   13.339(2)
_cell_length_c                   26.765(3)
_cell_volume                     3821.356
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.902
_refine_ls_R_factor_gt           0.04
_refine_ls_wR_factor_gt          0.04
_cod_database_code               2000118