LMucko/crystallography-open-database huggingface dataset:
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones
Bach, Thorsten; Schlummer, Björn; Harms, Klaus; Chemistry - A European Journal 7 (2001) 2581–2594; doi:10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o

data_1100225
_publ_section_title
;
 Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
 Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
 Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM              CEUJED
_journal_issue                   12
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              2581
_journal_page_last               2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume                  7
_journal_year                    2001
_chemical_formula_moiety         'C13 H14 Cl1 N1 O2'
_chemical_formula_sum            'C13 H14 Cl N O2'
_chemical_melting_point          397.15
_chemical_name_systematic
;
(Z)-4-(1-Chloro-1-phenylmethylidene)-5-propyl-1,3-oxazolidin-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.398(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9144(6)
_cell_length_b                   9.352(3)
_cell_length_c                   19.9486(11)
_cell_volume                     1272.632
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           5.93
_refine_ls_wR_factor_gt          5.93
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H14 Cl1 N1 O2'
_cod_database_code               1100225
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones
Bach, Thorsten; Schlummer, Björn; Harms, Klaus; Chemistry - A European Journal 7 (2001) 2581–2594; doi:10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o

data_1100226
_publ_section_title
;
 Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
 Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
 Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM              CEUJED
_journal_issue                   12
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              2581
_journal_page_last               2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume                  7
_journal_year                    2001
_chemical_formula_moiety         'C16 H27 N1 O3'
_chemical_formula_sum            'C16 H27 N O3'
_chemical_melting_point          453.15
_chemical_name_systematic
;
(Z)-5-Cyclohexyl-4-(1-(2,2-dimethylpropylidene))-5-ethoxy-1,3-oxazolidin-2-one
;
_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                91.805(6)
_cell_angle_beta                 104.889(7)
_cell_angle_gamma                109.986(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3539(8)
_cell_length_b                   9.4338(6)
_cell_length_c                   10.2406(5)
_cell_volume                     813.611
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           5.71
_refine_ls_wR_factor_gt          5.71
_cod_original_formula_sum        'C16 H27 N1 O3'
_cod_database_code               1100226
The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity, and Reductive Ring Opening of the Product Oxetanes
Bach, Thorsten; Bergmann, Hermann; Brummerhop, Harm; Lewis, Warren; Harms, Klaus; Chemistry - A European Journal 7 (2001) 4512–4521; doi:10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h

data_1100227
_publ_section_title
;
 The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to
 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity,
 and Reductive Ring Opening of the Product Oxetanes
;
_journal_coden_ASTM              CEUJED
_journal_issue                   20
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              4512
_journal_page_last               4521
_journal_paper_doi
10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h
_journal_volume                  7
_journal_year                    2001
_chemical_formula_moiety         'C19 H23 N1 O4'
_chemical_formula_sum            'C19 H23 N O4'
_chemical_melting_point          322.15
_chemical_name_systematic
;
(1RS,5SR,7SR)-3-Aza-2-oxo-1,5,7-trimethylbicyclo[3.3.1]-7-nonanoic acid 3-form
ylphenyl ester
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.375(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8180(15)
_cell_length_b                   9.9465(10)
_cell_length_c                   16.0820(19)
_cell_volume                     1772.128
_diffrn_ambient_temperature      203
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_refine_ls_R_factor_gt           5.76
_refine_ls_wR_factor_gt          5.76
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H23 N1 O4'
_cod_database_code               1100227
The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity, and Reductive Ring Opening of the Product Oxetanes
Bach, Thorsten; Bergmann, Hermann; Brummerhop, Harm; Lewis, Warren; Harms, Klaus; Chemistry - A European Journal 7 (2001) 4512–4521; doi:10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h

data_1100228
_publ_section_title
;
 The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to
 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity,
 and Reductive Ring Opening of the Product Oxetanes
;
_journal_coden_ASTM              CEUJED
_journal_issue                   20
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              4512
_journal_page_last               4521
_journal_paper_doi
10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h
_journal_volume                  7
_journal_year                    2001
_chemical_formula_moiety         'C19 H19 N1 O2'
_chemical_formula_sum            'C19 H19 N O2'
_chemical_melting_point          465.15
_chemical_name_systematic
;
(1RS,5RS,6SR)-4-methyl-8,8-diphenyl-7-oxa-2-azabicyclo[4.2.0]octan-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.252(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.857(2)
_cell_length_b                   7.9815(8)
_cell_length_c                   15.117(2)
_cell_volume                     1536.136
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           3.64
_refine_ls_wR_factor_gt          3.64
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H19 N1 O2'
_cod_database_code               1100228
The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity, and Reductive Ring Opening of the Product Oxetanes
Bach, Thorsten; Bergmann, Hermann; Brummerhop, Harm; Lewis, Warren; Harms, Klaus; Chemistry - A European Journal 7 (2001) 4512–4521; doi:10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h

data_1100229
_publ_section_title
;
 The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to
 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity,
 and Reductive Ring Opening of the Product Oxetanes
;
_journal_coden_ASTM              CEUJED
_journal_issue                   20
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              4512
_journal_page_last               4521
_journal_paper_doi
10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h
_journal_volume                  7
_journal_year                    2001
_chemical_formula_moiety         'C18 H17 N1 O2,C1 H1 Cl3'
_chemical_formula_sum            'C19 H18 Cl3 N O2'
_chemical_melting_point          443.15
_chemical_name_systematic
;
(1RS,6SR)-8,8-diphenyl-7-oxa-2-azabicyclo[4.2.0]octan-3-one chloroform solvate
;
_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                89.963(16)
_cell_angle_beta                 80.265(16)
_cell_angle_gamma                76.440(17)
_cell_formula_units_Z            4
_cell_length_a                   7.6990(11)
_cell_length_b                   13.7214(19)
_cell_length_c                   18.8308(14)
_cell_volume                     1904.427
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           5.79
_refine_ls_wR_factor_gt          5.79
_cod_original_formula_sum        'C19 H18 Cl3 N1 O2'
_cod_database_code               1100229
Die Kristallstrukturen vontrans-[NiBr~2~(Pyridin)~4~] und [Ni(HNPEt~3~)~4~]I~2~
Gröb, Thorsten; Neumüller, Bernhard; Harms, Klaus; Schmock, Fritjof; Greiner, Andreas; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 627 (2001) 1928–1931; doi:10.1002/1521-3749(200108)627:8<1928::AID-ZAAC1928>3.0.CO;2-V

data_1100230
_publ_section_title
;
 Die Kristallstrukturen vontrans-[NiBr~2~(Pyridin)~4~] und
 [Ni(HNPEt~3~)~4~]I~2~
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   8
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1928
_journal_page_last               1931
_journal_paper_doi
10.1002/1521-3749(200108)627:8<1928::AID-ZAAC1928>3.0.CO;2-V
_journal_volume                  627
_journal_year                    2001
_chemical_formula_moiety
;
C20 H20 Br2 N4 Ni1
;
_chemical_formula_sum            'C20 H20 Br2 N4 Ni'
_chemical_name_systematic
;
Dibromo-tetrapyridine-nickel(ii)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_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                   15.929(2)
_cell_length_b                   9.438(1)
_cell_length_c                   14.130(2)
_cell_volume                     2124.275
_diffrn_ambient_temperature      293
_exptl_crystal_colour            'pale green.'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       blocks
_refine_ls_R_factor_gt           4.92
_refine_ls_wR_factor_gt          4.92
_cod_original_formula_sum        'C20 H20 Br2 N4 Ni1'
_cod_database_code               1100230
In~3~I~2~[C(SiMe~3~)~3~]~3~: Synthesis of a Diiodotrialkyltriindane(5) Containing Two In‒In Single Bonds
Uhl, Werner; Melle, Sandra; Geiseler, Gertraud; Harms, Klaus; Organometallics 20 (2001) 3355–3357; doi:10.1021/om0102302

data_1100231
_publ_section_title
;
 In~3~I~2~[C(SiMe~3~)~3~]~3~: Synthesis of a Diiodotrialkyltriindane(5)
 Containing Two In--In Single Bonds
;
_journal_coden_ASTM              ORGND7
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3355
_journal_page_last               3357
_journal_paper_doi               10.1021/om0102302
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C30 H81 I2 In3 Si9,C7 H8'
_chemical_formula_sum            'C37 H89 I2 In3 Si9'
_chemical_name_systematic
;
bis(\m~2~-Iodo)-tris(tris(trimethylsilyl)methyl)-tri-indium toluene solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.491(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1269(5)
_cell_length_b                   24.8574(10)
_cell_length_c                   13.5416(8)
_cell_volume                     2999.477
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       plates
_refine_ls_R_factor_gt           2.38
_refine_ls_wR_factor_gt          2.38
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1100231
Harms, K.; Boche, G.; Marsch, M.; Private Communication  (2001) –; doi:

data_1100232
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety         'C18 H16 Cd1 F10 N2'
_chemical_formula_sum            'C18 H16 Cd F10 N2'
_chemical_name_systematic
;
(N,N,N',N'-Tetramethylethylenediamine-N,N')-bis(pentafluorophenyl)-cadmium
;
_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                 118.15(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.110(2)
_cell_length_b                   7.229(1)
_cell_length_c                   17.624(2)
_cell_volume                     2034.369
_diffrn_ambient_temperature      198
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       regular
_refine_ls_R_factor_gt           2.52
_refine_ls_wR_factor_gt          2.52
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H16 Cd1 F10 N2'
_cod_database_code               1100232
Harms, K.; Boche, G.; Marsch, M.; Private Communication  (2001) –; doi:

data_1100233
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety         'C18 H21 N1 O2'
_chemical_formula_sum            'C18 H21 N O2'
_chemical_name_systematic
;
3-(2,3,3a,4,5,11a-Hexahydrobenzo(f)furo(3,2-c)quinolin-4-yl)-1-propanol
;
_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                 101.507(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.449(1)
_cell_length_b                   9.8950(7)
_cell_length_c                   17.837(2)
_cell_volume                     1461.251
_diffrn_ambient_temperature      193
_exptl_crystal_density_diffrn    1.288
_refine_ls_R_factor_gt           3.83
_refine_ls_wR_factor_gt          3.83
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H21 N1 O2'
_cod_database_code               1100233
Harms, K.; Boche, G.; Marsch, M.; Private Communication  (2001) –; doi:

data_1100234
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety         'C16 H23 N1 O4'
_chemical_formula_sum            'C16 H23 N O4'
_chemical_name_systematic
;
Methyl 3-phenyl-2-(N-methyl-N-t-butoxycarbonyl)aminopropanoate
;
_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                 91.360(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.6297(13)
_cell_length_b                   8.8309(6)
_cell_length_c                   12.8246(8)
_cell_volume                     3354.700
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_refine_ls_R_factor_gt           4.73
_refine_ls_wR_factor_gt          4.73
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H23 N1 O4'
_cod_database_code               1100234
Synthesis of a Mesogenic Compound with a Defined Conformation
Hoffmann, Reinhard W.; Brandl, Trixi; Kirsch, Peer; Harms, Klaus; Synlett 2001 (2001) 960–963; doi:10.1055/s-2001-14633

data_1100235
_publ_section_title
;
 Synthesis of a Mesogenic Compound with a Defined Conformation
;
_journal_coden_ASTM              SYNLES
_journal_issue                   SI
_journal_name_full               Synlett
_journal_page_first              960
_journal_page_last               963
_journal_paper_doi               10.1055/s-2001-14633
_journal_volume                  2001
_journal_year                    2001
_chemical_formula_moiety         'C14 H22 O2'
_chemical_formula_sum            'C14 H22 O2'
_chemical_melting_point          365.15
_chemical_name_systematic
;
meso-2,2'-dimethylbicyclohexyl-4,4'-dione
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_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                   10.6080(5)
_cell_length_b                   18.5975(8)
_cell_length_c                   6.4587(8)
_cell_volume                     1274.187
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       Nugget
_exptl_crystal_preparation       'petroleum ether/t-butyl methyl ether'
_refine_ls_R_factor_gt           6.03
_refine_ls_wR_factor_gt          6.03
_cod_database_code               1100235
Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K.; Private Communication  (2001) –; doi:

data_1100236
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety         'C44 H52 F6 Li2 O6'
_chemical_formula_sum            'C44 H52 F6 Li2 O6'
_chemical_name_systematic
;
bis(\m~2~-2,2,2-Trifluoro-1,1-diphenylethoxo)-tetrakis(tetrahydrofuran-O)-di-lithium
;
_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                114.874(16)
_cell_angle_beta                 99.970(9)
_cell_angle_gamma                98.896(12)
_cell_formula_units_Z            1
_cell_length_a                   10.1124(17)
_cell_length_b                   10.7593(18)
_cell_length_c                   10.8940(17)
_cell_volume                     1024.208
_diffrn_ambient_temperature      223
_exptl_crystal_density_diffrn    1.305
_refine_ls_R_factor_gt           6.1
_refine_ls_wR_factor_gt          6.1
_cod_database_code               1100236
Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K.; Private Communication  (2001) –; doi:

data_1100237
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety         'C14 H11 F3 O1'
_chemical_formula_sum            'C14 H11 F3 O'
_chemical_name_systematic        2,2,2-Trifluoro-1,1-diphenylethanol
_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                92.23(8)
_cell_angle_beta                 98.82(7)
_cell_angle_gamma                90.19(8)
_cell_formula_units_Z            4
_cell_length_a                   8.249(4)
_cell_length_b                   11.771(9)
_cell_length_c                   12.354(8)
_cell_volume                     1184.426
_diffrn_ambient_temperature      293
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       regular
_refine_ls_R_factor_gt           8.89
_refine_ls_wR_factor_gt          8.89
_cod_original_formula_sum        'C14 H11 F3 O1'
_cod_database_code               1100237
Boche, G.; Marsch, M.; Harms, K.; Private Communication  (2001) –; doi:

data_1100238
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety         'C24 H45 Li2 N5 O1'
_chemical_formula_sum            'C24 H45 Li2 N5 O'
_chemical_name_systematic
;
(\m~2~-Dimethylamido-N,N)-(\m~2~-1-naphthoxo)-bis(1,2-bis(dimethylamino)ethane-N,N')-di-lithium
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2540(6)
_cell_length_b                   14.6690(6)
_cell_length_c                   11.6570(5)
_cell_volume                     2779.378
_diffrn_ambient_temperature      193
_exptl_crystal_density_diffrn    1.036
_refine_ls_R_factor_gt           8.15
_refine_ls_wR_factor_gt          8.15
_cod_original_formula_sum        'C24 H45 Li2 N5 O1'
_cod_database_code               1100238
T.Grob; K.Harms; K.Dehnicke; Z.Anorg.Allg.Chem. 626 (2000) 1065–; doi:10.1002/(SICI)1521-3749(200005)626:5<1065::AID-ZAAC1065>3.0.CO;2-T

data_1100239
_journal_name_full               Z.Anorg.Allg.Chem.
_journal_page_first              1065
_journal_paper_doi
10.1002/(SICI)1521-3749(200005)626:5<1065::AID-ZAAC1065>3.0.CO;2-T
_journal_volume                  626
_journal_year                    2000
_chemical_formula_moiety
;
C108 H90 N6 P6 Rb6,4.5(C7 H8)
;
_chemical_formula_sum            'C139.5 H126 N6 P6 Rb6'
_chemical_name_systematic
;
hexakis((\m~4~-Triphenylphosphoraneiminato)-rubidium)
;
_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                95.435(12)
_cell_angle_beta                 91.145(12)
_cell_angle_gamma                90.448(12)
_cell_formula_units_Z            2
_cell_length_a                   15.2552(16)
_cell_length_b                   19.0288(19)
_cell_length_c                   21.783(2)
_cell_volume                     6293.362
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       nugget
_refine_ls_R_factor_gt           5.29
_refine_ls_wR_factor_gt          5.29
_cod_database_code               1100239