LMucko/crystallography-open-database huggingface dataset:
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen. Kristallstrukturen von PPh~4~[X(I–C≡C–Ph)~4~] mit X = Cl, Br, I, von PPh~4~[Br(Br–C≡C–Ph)~4~] und von NMe~4~[F(I–C≡C–Ph)~2~]
Ghassemzadeh, Mitra; Harms, Klaus; Dehnicke, Kurt; Chemische Berichte 129 (1996) 115–120; doi:10.1002/cber.19961290121

data_1100495
_publ_section_title
;
 Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
 Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
 von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM              CHBEAM
_journal_issue                   1
_journal_name_full               'Chemische Berichte'
_journal_page_first              115
_journal_page_last               120
_journal_paper_doi               10.1002/cber.19961290121
_journal_volume                  129
_journal_year                    1996
_chemical_formula_sum            'C56 H40 Br I4 P'
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.807(1)
_cell_length_b                   16.807(1)
_cell_length_c                   9.015(1)
_cod_depositor_comments
;

  Following symmetrically equivalent atoms were removed in order to
  leave only atoms from asymmetric unit:

  C9B* C 0.3056(3) 0.6869(2) 0.3778(5)
  C10B* C 0.2633(3) 0.6445(3) 0.2707(6)
  C11B* C 0.3034(4) 0.6021(3) 0.1651(6)
  C12B* C 0.3856(4) 0.6005(3) 0.1644(6)
  C13B* C 0.4275(3) 0.6420(3) 0.2681(6)
  C14B* C 0.3885(3) 0.6860(3) 0.3764(5)
  H10B* H 0.4179(3) 0.7150(3) 0.4484(5)
  H9B* H 0.4840(3) 0.6409(3) 0.2663(6)
  H8B* H 0.4130(4) 0.5704(3) 0.0913(6)
  H7B* H 0.2746(4) 0.5734(3) 0.0918(6)
  H6B* H 0.2068(3) 0.6451(3) 0.2711(6)
  C9E* C 0.3131(3) 0.8056(2) 0.6222(5)
  C10E* C 0.3555(3) 0.7633(3) 0.7293(6)
  C11E* C 0.3979(4) 0.8034(3) 0.8349(6)
  C12E* C 0.3995(4) 0.8856(3) 0.8356(6)
  C13E* C 0.3580(3) 0.9275(3) 0.7319(6)
  C14E* C 0.3140(3) 0.8885(3) 0.6236(5)
  H10E* H 0.2850(3) 0.9179(3) 0.5516(5)
  H9E* H 0.3591(3) 0.9840(3) 0.7337(6)
  H8E* H 0.4296(4) 0.9130(3) 0.9087(6)
  H7E* H 0.4266(4) 0.7746(3) 0.9082(6)
  H6E* H 0.3549(3) 0.7068(3) 0.7289(6)
  C9G* C 0.1869(3) 0.6944(2) 0.6222(5)
  C10G* C 0.1445(3) 0.7367(3) 0.7293(6)
  C11G* C 0.1021(4) 0.6966(3) 0.8349(6)
  C12G* C 0.1005(4) 0.6144(3) 0.8356(6)
  C13G* C 0.1420(3) 0.5725(3) 0.7319(6)
  C14G* C 0.1860(3) 0.6115(3) 0.6236(5)
  H10G* H 0.2150(3) 0.5821(3) 0.5516(5)
  H9G* H 0.1409(3) 0.5160(3) 0.7337(6)
  H8G* H 0.0704(4) 0.5870(3) 0.9087(6)
  H7G* H 0.0734(4) 0.7254(3) 0.9082(6)
  H6G* H 0.1451(3) 0.7932(3) 0.7289(6)

  Andrius Merkys
  2013-11-12
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C56 H40 Br1 I4 P1'
_cod_database_code               1100495
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen. Kristallstrukturen von PPh~4~[X(I‒C≡C‒Ph)~4~] mit X = Cl, Br, I, von PPh~4~[Br(Br‒C≡C‒Ph)~4~] und von NMe~4~[F(I‒C≡C‒Ph)~2~]
Ghassemzadeh, Mitra; Harms, Klaus; Dehnicke, Kurt; Chemische Berichte 129 (1996) 115–120; doi:10.1002/cber.19961290121

data_1100496
_publ_section_title
;
 Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
 Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
 von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM              CHBEAM
_journal_issue                   1
_journal_name_full               'Chemische Berichte'
_journal_page_first              115
_journal_page_last               120
_journal_paper_doi               10.1002/cber.19961290121
_journal_volume                  129
_journal_year                    1996
_chemical_formula_sum            'C56 H40 I5 P'
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.02(1)
_cell_length_b                   17.02(1)
_cell_length_c                   9.881(1)
_cod_depositor_comments
;

  Following symmetrically equivalent atoms were removed in order to
  leave only atoms from asymmetric unit:

  C9B* C 0.3031(2) 0.6862(2) 0.3767(4)
  C10B* C 0.2617(2) 0.6466(2) 0.2658(4)
  C11B* C 0.3005(3) 0.6030(3) 0.1592(5)
  C12B* C 0.3817(3) 0.5980(2) 0.1627(5)
  C13B* C 0.4230(2) 0.6364(2) 0.2716(5)
  C14B* C 0.3848(2) 0.6812(2) 0.3789(4)
  H10B* H 0.4147(2) 0.7061(2) 0.4480(4)
  H9B* H 0.4786(2) 0.6323(2) 0.2735(5)
  H8B* H 0.4096(3) 0.5698(2) 0.0949(5)
  H7B* H 0.2712(3) 0.5787(3) 0.0890(5)
  H6B* H 0.2060(2) 0.6497(2) 0.2639(4)
  C9E* C 0.3138(2) 0.8031(2) 0.6233(4)
  C10E* C 0.3534(2) 0.7617(2) 0.7342(4)
  C11E* C 0.3970(3) 0.8005(3) 0.8408(5)
  C12E* C 0.4020(3) 0.8817(2) 0.8373(5)
  C13E* C 0.3636(2) 0.9230(2) 0.7284(5)
  C14E* C 0.3188(2) 0.8848(2) 0.6211(4)
  H10E* H 0.2939(2) 0.9147(2) 0.5520(4)
  H9E* H 0.3677(2) 0.9786(2) 0.7265(5)
  H8E* H 0.4302(3) 0.9096(2) 0.9051(5)
  H7E* H 0.4213(3) 0.7712(3) 0.9110(5)
  H6E* H 0.3503(2) 0.7060(2) 0.7361(4)
  C9G* C 0.1862(2) 0.6969(2) 0.6233(4)
  C10G* C 0.1466(2) 0.7383(2) 0.7342(4)
  C11G* C 0.1030(3) 0.6995(3) 0.8408(5)
  C12G* C 0.0980(3) 0.6183(2) 0.8373(5)
  C13G* C 0.1364(2) 0.5770(2) 0.7284(5)
  C14G* C 0.1812(2) 0.6152(2) 0.6211(4)
  H10G* H 0.2061(2) 0.5853(2) 0.5520(4)
  H9G* H 0.1323(2) 0.5214(2) 0.7265(5)
  H8G* H 0.0698(3) 0.5904(2) 0.9051(5)
  H7G* H 0.0787(3) 0.7288(3) 0.9110(5)
  H6G* H 0.1497(2) 0.7940(2) 0.7361(4)

  Andrius Merkys
  2013-11-12
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C56 H40 I5 P1'
_cod_database_code               1100496
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen. Kristallstrukturen von PPh~4~[X(I–C≡C–Ph)~4~] mit X = Cl, Br, I, von PPh~4~[Br(Br–C≡C–Ph)~4~] und von NMe~4~[F(I–C≡C–Ph)~2~]
Ghassemzadeh, Mitra; Harms, Klaus; Dehnicke, Kurt; Chemische Berichte 129 (1996) 115–120; doi:10.1002/cber.19961290121

data_1100497
_publ_section_title
;
 Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
 Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
 von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM              CHBEAM
_journal_issue                   1
_journal_name_full               'Chemische Berichte'
_journal_page_first              115
_journal_page_last               120
_journal_paper_doi               10.1002/cber.19961290121
_journal_volume                  129
_journal_year                    1996
_chemical_formula_sum            'C56 H40 Br5 P'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.24(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.383(4)
_cell_length_b                   8.530(2)
_cell_length_c                   18.636(3)
_cod_depositor_comments
;

  Following symmetrically equivalent atoms were removed in order to
  leave only atoms from asymmetric unit:

  C17A* C 0.8133(8) -0.6577(16) 0.1981(7)
  C18A* C 0.8586(10) -0.7784(18) 0.2359(9)
  C19A* C 0.9046(11) -0.8889(21) 0.2001(11)
  C20A* C 0.9015(10) -0.8760(19) 0.1271(12)
  C21A* C 0.8574(11) -0.7600(22) 0.0876(8)
  C22A* C 0.8114(9) -0.6496(17) 0.1258(8)
  H15A* H 0.7793(9) -0.5699(17) 0.1007(8)
  H14A* H 0.8579(11) -0.7545(22) 0.0372(8)
  H13A* H 0.9314(10) -0.9515(19) 0.1020(12)
  H12A* H 0.9366(11) -0.9691(21) 0.2251(11)
  H11A* H 0.8579(10) -0.7848(18) 0.2862(9)
  C23A* C 0.8186(7) -0.4039(14) 0.3073(6)
  C24A* C 0.9078(8) -0.4057(17) 0.3111(7)
  C25A* C 0.9556(9) -0.2935(18) 0.3522(7)
  C26A* C 0.9172(11) -0.1809(17) 0.3880(7)
  C27A* C 0.8253(11) -0.1800(16) 0.3825(8)
  C28A* C 0.7754(9) -0.2880(17) 0.3446(7)
  H20A* H 0.7142(9) -0.2856(17) 0.3432(7)
  H19A* H 0.7970(11) -0.1004(16) 0.4064(8)
  H18A* H 0.9501(11) -0.1058(17) 0.4157(7)
  H17A* H 1.0169(9) -0.2971(18) 0.3549(7)
  H16A* H 0.9368(9) -0.4825(17) 0.2861(7)

  Andrius Merkys
  2013-11-12
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C56 H40 Br5 P1'
_cod_database_code               1100497
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen. Kristallstrukturen von PPh~4~[X(I–C≡C–Ph)~4~] mit X = Cl, Br, I, von PPh~4~[Br(Br–C≡C–Ph)~4~] und von NMe~4~[F(I–C≡C–Ph)~2~]
Ghassemzadeh, Mitra; Harms, Klaus; Dehnicke, Kurt; Chemische Berichte 129 (1996) 115–120; doi:10.1002/cber.19961290121

data_1100498
_publ_section_title
;
 Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
 Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
 von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM              CHBEAM
_journal_issue                   1
_journal_name_full               'Chemische Berichte'
_journal_page_first              115
_journal_page_last               120
_journal_paper_doi               10.1002/cber.19961290121
_journal_volume                  129
_journal_year                    1996
_chemical_formula_sum            'C20 H22 F I2 N'
_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                 100.21(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.250(1)
_cell_length_b                   10.093(1)
_cell_length_c                   15.337(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H22 F1 I2 N1'
_cod_database_code               1100498
Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen von PPh~4~[X(I-C≡C-I)~2~] mit X = Cl, Br, I
Ghassemzadeh, Mitra; Harms, Klaus; Dehnicke, Kurt; Chemische Berichte 129 (1996) 259–262; doi:10.1002/cber.19961290224

data_1100499
_publ_section_title
;
 Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen
 von PPh~4~[X(I-C\\tb C-I)~2~] mit X = Cl, Br, I
;
_journal_coden_ASTM              CHBEAM
_journal_issue                   2
_journal_name_full               'Chemische Berichte'
_journal_page_first              259
_journal_page_last               262
_journal_paper_doi               10.1002/cber.19961290224
_journal_volume                  129
_journal_year                    1996
_chemical_formula_sum            'C28 H20 Cl I4 P'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.434(1)
_cell_length_b                   14.434(1)
_cell_length_c                   7.147(1)
_cod_depositor_comments
;

  Following symmetrically equivalent atoms were removed in order to
  leave only atoms from asymmetric unit:

  C3A* C 1.0137(3) 0.9011(3) 0.8502(5)
  C4A* C 1.0793(3) 0.9040(3) 0.7063(5)
  C5A* C 1.0914(3) 0.8285(3) 0.5926(5)
  C6A* C 1.0383(3) 0.7497(3) 0.6175(7)
  C7A* C 0.9721(3) 0.7472(4) 0.7570(7)
  C8A* C 0.9593(3) 0.8224(3) 0.8749(6)
  H5A* H 0.9145(3) 0.8203(3) 0.9702(6)
  H4A* H 0.9353(3) 0.6940(4) 0.7722(7)
  H3A* H 1.0471(3) 0.6979(3) 0.5396(7)
  H2A* H 1.1362(3) 0.8302(3) 0.4972(5)
  H1A* H 1.1150(3) 0.9576(3) 0.6875(5)
  C3C* C 0.9011(3) 0.9863(3) 1.1498(5)
  C4C* C 0.9040(3) 0.9207(3) 1.2937(5)
  C5C* C 0.8285(3) 0.9086(3) 1.4074(5)
  C6C* C 0.7497(3) 0.9617(3) 1.3825(7)
  C7C* C 0.7472(3) 1.0279(4) 1.2430(7)
  C8C* C 0.8224(3) 1.0407(3) 1.1251(6)
  H5C* H 0.8203(3) 1.0855(3) 1.0298(6)
  H4C* H 0.6940(3) 1.0647(4) 1.2278(7)
  H3C* H 0.6979(3) 0.9529(3) 1.4604(7)
  H2C* H 0.8302(3) 0.8638(3) 1.5028(5)
  H1C* H 0.9576(3) 0.8850(3) 1.3125(5)
  C3E* C 0.9863(3) 1.0989(3) 0.8502(5)
  C4E* C 0.9207(3) 1.0960(3) 0.7063(5)
  C5E* C 0.9086(3) 1.1715(3) 0.5926(5)
  C6E* C 0.9617(3) 1.2503(3) 0.6175(7)
  C7E* C 1.0279(3) 1.2528(4) 0.7570(7)
  C8E* C 1.0407(3) 1.1776(3) 0.8749(6)
  H5E* H 1.0855(3) 1.1797(3) 0.9702(6)
  H4E* H 1.0647(3) 1.3060(4) 0.7722(7)
  H3E* H 0.9529(3) 1.3021(3) 0.5396(7)
  H2E* H 0.8638(3) 1.1698(3) 0.4972(5)
  H1E* H 0.8850(3) 1.0424(3) 0.6875(5)

  Andrius Merkys
  2013-11-12
;
_cod_original_formula_sum        'C28 H20 Cl1 I4 P1'
_cod_database_code               1100499
Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen von PPh~4~[X(I-C≡C-I)~2~] mit X = Cl, Br, I
Ghassemzadeh, Mitra; Harms, Klaus; Dehnicke, Kurt; Chemische Berichte 129 (1996) 259–262; doi:10.1002/cber.19961290224

data_1100500
_publ_section_title
;
 Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen
 von PPh~4~[X(I-C\\tb C-I)~2~] mit X = Cl, Br, I
;
_journal_coden_ASTM              CHBEAM
_journal_issue                   2
_journal_name_full               'Chemische Berichte'
_journal_page_first              259
_journal_page_last               262
_journal_paper_doi               10.1002/cber.19961290224
_journal_volume                  129
_journal_year                    1996
_chemical_formula_sum            'C28 H20 Br I4 P'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.499(1)
_cell_length_b                   14.499(1)
_cell_length_c                   7.167(1)
_cod_depositor_comments
;

  Following symmetrically equivalent atoms were removed in order to
  leave only atoms from asymmetric unit:

  C3A* C 1.0138(4) 0.9016(4) 0.8537(9)
  C4A* C 1.0793(5) 0.9039(5) 0.7070(9)
  C5A* C 1.0919(6) 0.8285(5) 0.5933(10)
  C6A* C 1.0365(5) 0.7526(6) 0.6164(11)
  C7A* C 0.9743(5) 0.7496(6) 0.7561(14)
  C8A* C 0.9615(5) 0.8226(5) 0.8736(11)
  H5A* H 0.9169(5) 0.8191(5) 0.9685(11)
  H4A* H 0.9388(5) 0.6960(6) 0.7731(14)
  H3A* H 1.0419(5) 0.7023(6) 0.5343(11)
  H2A* H 1.1379(6) 0.8289(5) 0.5009(10)
  H1A* H 1.1145(5) 0.9574(5) 0.6873(9)
  C3C* C 0.9016(4) 0.9862(4) 1.1463(9)
  C4C* C 0.9039(5) 0.9207(5) 1.2930(9)
  C5C* C 0.8285(6) 0.9081(5) 1.4067(10)
  C6C* C 0.7526(5) 0.9635(6) 1.3836(11)
  C7C* C 0.7496(5) 1.0257(6) 1.2439(14)
  C8C* C 0.8226(5) 1.0385(5) 1.1264(11)
  H5C* H 0.8191(5) 1.0831(5) 1.0315(11)
  H4C* H 0.6960(5) 1.0612(6) 1.2269(14)
  H3C* H 0.7023(5) 0.9581(6) 1.4657(11)
  H2C* H 0.8289(6) 0.8621(5) 1.4991(10)
  H1C* H 0.9574(5) 0.8855(5) 1.3127(9)
  C3E* C 0.9862(4) 1.0984(4) 0.8537(9)
  C4E* C 0.9207(5) 1.0961(5) 0.7070(9)
  C5E* C 0.9081(6) 1.1715(5) 0.5933(10)
  C6E* C 0.9635(5) 1.2474(6) 0.6164(11)
  C7E* C 1.0257(5) 1.2504(6) 0.7561(14)
  C8E* C 1.0385(5) 1.1774(5) 0.8736(11)
  H5E* H 1.0831(5) 1.1809(5) 0.9685(11)
  H4E* H 1.0612(5) 1.3040(6) 0.7731(14)
  H3E* H 0.9581(5) 1.2977(6) 0.5343(11)
  H2E* H 0.8621(6) 1.1711(5) 0.5009(10)
  H1E* H 0.8855(5) 1.0426(5) 0.6873(9)

  Andrius Merkys
  2013-11-12
;
_cod_original_formula_sum        'C28 H20 Br1 I4 P1'
_cod_database_code               1100500
Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen von PPh~4~[X(I-C≡C-I)~2~] mit X = Cl, Br, I
Ghassemzadeh, Mitra; Harms, Klaus; Dehnicke, Kurt; Chemische Berichte 129 (1996) 259–262; doi:10.1002/cber.19961290224

data_1100501
_publ_section_title
;
 Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen
 von PPh~4~[X(I-C\\tb C-I)~2~] mit X = Cl, Br, I
;
_journal_coden_ASTM              CHBEAM
_journal_issue                   2
_journal_name_full               'Chemische Berichte'
_journal_page_first              259
_journal_page_last               262
_journal_paper_doi               10.1002/cber.19961290224
_journal_volume                  129
_journal_year                    1996
_chemical_formula_sum            'C28 H20 I5 P'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.618(7)
_cell_length_b                   14.618(7)
_cell_length_c                   7.123(6)
_cod_depositor_comments
;

  Following symmetrically equivalent atoms were removed in order to
  leave only atoms from asymmetric unit:

  C3A C -0.0141(12) 0.0980(11) 0.1500(25)
  C4A C -0.0814(13) 0.0956(12) 0.2933(22)
  C5A C -0.0959(14) 0.1679(13) 0.4032(28)
  C6A C -0.0371(12) 0.2440(14) 0.3856(26)
  C7A C 0.0251(12) 0.2500(14) 0.2410(32)
  C8A C 0.0349(12) 0.1775(13) 0.1219(28)
  H5A H 0.0755(12) 0.1818(13) 0.0199(28)
  H4A H 0.0603(12) 0.3032(14) 0.2246(32)
  H3A H -0.0406(12) 0.2915(14) 0.4743(26)
  H2A H -0.1442(14) 0.1682(13) 0.4904(28)
  H1A H -0.1162(13) 0.0422(12) 0.3110(22)
  C3C C 0.0980(12) 0.0141(11) -0.1500(25)
  C4C C 0.0956(13) 0.0814(12) -0.2933(22)
  C5C C 0.1679(14) 0.0959(13) -0.4032(28)
  C6C C 0.2440(12) 0.0371(14) -0.3856(26)
  C7C C 0.2500(12) -0.0251(14) -0.2410(32)
  C8C C 0.1775(12) -0.0349(13) -0.1219(28)
  H5C H 0.1818(12) -0.0755(13) -0.0199(28)
  H4C H 0.3032(12) -0.0603(14) -0.2246(32)
  H3C H 0.2915(12) 0.0406(14) -0.4743(26)
  H2C H 0.1682(14) 0.1442(13) -0.4904(28)
  H1C H 0.0422(13) 0.1162(12) -0.3110(22)
  C3E C 0.0141(12) -0.0980(11) 0.1500(25)
  C4E C 0.0814(13) -0.0956(12) 0.2933(22)
  C5E C 0.0959(14) -0.1679(13) 0.4032(28)
  C6E C 0.0371(12) -0.2440(14) 0.3856(26)
  C7E C -0.0251(12) -0.2500(14) 0.2410(32)
  C8E C -0.0349(12) -0.1775(13) 0.1219(28)
  H5E H -0.0755(12) -0.1818(13) 0.0199(28)
  H4E H -0.0603(12) -0.3032(14) 0.2246(32)
  H3E H 0.0406(12) -0.2915(14) 0.4743(26)
  H2E H 0.1442(14) -0.1682(13) 0.4904(28)
  H1E H 0.1162(13) -0.0422(12) 0.3110(22)

  Andrius Merkys
  2013-11-12
;
_cod_original_formula_sum        'C28 H20 I5 P1'
_cod_database_code               1100501
[((η^2^-tert-Butylperoxo)titanatrane)~2~ · 3 Dichloromethane]: X-ray Crystal Structure and Oxidation Reactions
Boche, Gernot; Möbus, Konrad; Harms, Klaus; Marsch, Michael; Journal of the American Chemical Society 118 (1996) 2770–2771; doi:10.1021/ja954308f

data_1100502
_publ_section_title
;
 [((\h^2^-tert-Butylperoxo)titanatrane)~2~ &#x00B7; 3 Dichloromethane]:
 X-ray Crystal Structure and Oxidation Reactions
;
_journal_coden_ASTM              JACSAT
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2770
_journal_page_last               2771
_journal_paper_doi               10.1021/ja954308f
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C23 H48 Cl6 N2 O10 Ti2'
_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                92.88(1)
_cell_angle_beta                 109.44(1)
_cell_angle_gamma                104.47(1)
_cell_formula_units_Z            2
_cell_length_a                   10.363(2)
_cell_length_b                   10.397(2)
_cell_length_c                   12.137(2)
_cod_database_code               1100502
Utilization of industrial waste materials. Part 14. Synthesis of β-amino alcohols and thiols with a 2-azabicyclo[3.3.0]octane backbone and their application in enantioselective catalysis
Kossenjans, Michael; Soeberdt, Michael; Wallbaum, Sabine; Harms, Klaus; Martens, Jürgen; Aurich, Hans Günter; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999)  (1999) 2353–2365; doi:10.1039/a902362c

data_1100503
_publ_section_title
;
 Utilization of industrial waste materials. Part 14. Synthesis of \b-amino
 alcohols and thiols with a 2-azabicyclo[3.3.0]octane backbone and their
 application in enantioselective catalysis
;
_journal_coden_ASTM              JCPRB4
_journal_issue                   16
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 1:
 Organic and Bio-Organic Chemistry (1972-1999)
;
_journal_page_first              2353
_journal_page_last               2365
_journal_paper_doi               10.1039/a902362c
_journal_year                    1999
_chemical_formula_sum            'C27 H25 N O2'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                81.71(1)
_cell_angle_beta                 82.07(1)
_cell_angle_gamma                78.91(1)
_cell_formula_units_Z            2
_cell_length_a                   8.766(1)
_cell_length_b                   9.673(1)
_cell_length_c                   12.647(1)
_cod_original_formula_sum        'C27 H25 N1 O2'
_cod_database_code               1100503
A Five-Membered Ring with Three Negative Charges and Solvent-Free Lithium Counterions
Scheschkewitz, David; Menzel, Matthias; Hofmann, Matthias; Schleyer, Paul Ragué; Geiseler, Gertraud; Massa, Werner; Harms, Klaus; Berndt, Armin; Angewandte Chemie, International Edition 38 (1999) 2936–2939; doi:10.1002/(sici)1521-3773(19991004)38:19<2936::aid-anie2936>3.0.co;2-9

data_1100504
_publ_section_title
;
 A Five-Membered Ring with Three Negative Charges and Solvent-Free
 Lithium Counterions
;
_journal_coden_ASTM              ACIEF5
_journal_issue                   19
_journal_name_full               'Angewandte Chemie, International Edition'
_journal_page_first              2936
_journal_page_last               2939
_journal_paper_doi
10.1002/(sici)1521-3773(19991004)38:19<2936::aid-anie2936>3.0.co;2-9
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C36 H61 B2 Li3 O Si2'
_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                   13.9028(9)
_cell_length_b                   15.9059(9)
_cell_length_c                   17.6689(14)
_cod_original_formula_sum        'C36 H61 B2 Li3 O1 Si2'
_cod_database_code               1100504