LMucko/crystallography-open-database huggingface dataset:
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_1100240
_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
;
C72 H60 Cs4 N4 P4,2(C7 H8),3.75(C6 H14)
;
_chemical_formula_sum            'C108.5 H128.5 Cs4 N4 P4'
_chemical_name_systematic
;
tetrakis(\m~3~-Triphenylphosphoraneiminato)-tetra-cesium toluene hexane solvat
e
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7973(14)
_cell_length_b                   26.7973(14)
_cell_length_c                   26.7973(14)
_cell_volume                     19243.015
_diffrn_ambient_temperature      123
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           4.05
_refine_ls_wR_factor_gt          4.05
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               1100240
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_1100241
_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
;
C72 H60 Cs4 N4 P4,2(C7 H8)
;
_chemical_formula_sum            'C86 H76 Cs4 N4 P4'
_chemical_name_systematic
;
tetrakis(\m~3~-Triphenylphosphoraneiminato)-tetra-cesium toluene solvate
;
_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                 91.055(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1888(8)
_cell_length_b                   22.5891(10)
_cell_length_c                   24.9759(11)
_cell_volume                     8003.724
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           2.78
_refine_ls_wR_factor_gt          2.78
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100241
Asymmetric Synthesis of a Chiral Secondary Grignard Reagent
Hoffmann, Reinhard W.; Hölzer, Bettina; Knopff, Oliver; Harms, Klaus; Angewandte Chemie, International Edition 39 (2000) 3072–3074; doi:10.1002/1521-3773(20000901)39:17<3072::AID-ANIE3072>3.0.CO;2-4

data_1100242
_publ_section_title
;
 Asymmetric Synthesis of a Chiral Secondary Grignard Reagent
;
_journal_coden_ASTM              ACIEF5
_journal_issue                   17
_journal_name_full               'Angewandte Chemie, International Edition'
_journal_page_first              3072
_journal_page_last               3074
_journal_paper_doi
10.1002/1521-3773(20000901)39:17<3072::AID-ANIE3072>3.0.CO;2-4
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C17 H19 N1 S1'
_chemical_formula_sum            'C17 H19 N S'
_chemical_name_systematic        N-Phenyl-2-benzylthiobutanamide
_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                 119.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.560(5)
_cell_length_b                   18.546(7)
_cell_length_c                   9.671(3)
_cell_volume                     1499.681
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           5.82
_refine_ls_wR_factor_gt          5.82
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C17 H19 N1 S1'
_cod_database_code               1100242
The Synthesis of (+)-Preussin and Related Pyrrolidinols by Diastereoselective Paternò-Büchi Reactions of Chiral 2-Substituted 2,3-Dihydropyrroles
Bach, Thorsten; Brummerhop, Harm; Harms, Klaus; Chemistry - A European Journal 6 (2000) 3838–3848; doi:10.1002/1521-3765(20001016)6:20<3838::aid-chem3838>3.0.co;2-1

data_1100243
_publ_section_title
;
 The Synthesis of (+)-Preussin and Related Pyrrolidinols by
 Diastereoselective Patern\`o-B\"uchi Reactions of Chiral
 2-Substituted 2,3-Dihydropyrroles
;
_journal_coden_ASTM              CEUJED
_journal_issue                   20
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              3838
_journal_page_last               3848
_journal_paper_doi
10.1002/1521-3765(20001016)6:20<3838::aid-chem3838>3.0.co;2-1
_journal_volume                  6
_journal_year                    2000
_chemical_formula_moiety         'C16 H23 N1 O3'
_chemical_formula_sum            'C16 H23 N O3'
_chemical_name_systematic
;
(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
;
_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                 96.045(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3180(4)
_cell_length_b                   6.8360(2)
_cell_length_c                   17.3181(11)
_cell_volume                     1567.905
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_preparation       pentane
_refine_ls_R_factor_gt           3.97
_refine_ls_wR_factor_gt          3.97
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H23 N1 O3'
_cod_database_code               1100243
The Synthesis of (+)-Preussin and Related Pyrrolidinols by Diastereoselective Paternò-Büchi Reactions of Chiral 2-Substituted 2,3-Dihydropyrroles
Bach, Thorsten; Brummerhop, Harm; Harms, Klaus; Chemistry - A European Journal 6 (2000) 3838–3848; doi:10.1002/1521-3765(20001016)6:20<3838::aid-chem3838>3.0.co;2-1

data_1100244
_publ_section_title
;
 The Synthesis of (+)-Preussin and Related Pyrrolidinols by
 Diastereoselective Patern\`o-B\"uchi Reactions of Chiral
 2-Substituted 2,3-Dihydropyrroles
;
_journal_coden_ASTM              CEUJED
_journal_issue                   20
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              3838
_journal_page_last               3848
_journal_paper_doi
10.1002/1521-3765(20001016)6:20<3838::aid-chem3838>3.0.co;2-1
_journal_volume                  6
_journal_year                    2000
_chemical_formula_moiety         'C19 H23 N1 O1'
_chemical_formula_sum            'C19 H23 N O'
_chemical_melting_point          352.15
_chemical_name_systematic
;
(2S,3S,5R)-N-Methyl-2,5-dibenzyl-3-pyrrolidinol
;
_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                 107.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.657(2)
_cell_length_b                   5.3217(11)
_cell_length_c                   13.483(3)
_cell_volume                     796.334
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       'thin elogated platelet'
_refine_ls_R_factor_gt           6.44
_refine_ls_wR_factor_gt          6.44
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H23 N1 O1'
_cod_database_code               1100244
Intramolecular Iron(II)-Catalyzed Addition Reactions of Propargyloxycarbonyl Azides
Bach, Thorsten; Schlummer, Björn; Harms, Klaus; Synlett 2000 (2000) 1330–1332; doi:10.1055/s-2000-7129

data_1100245
_publ_section_title
;
 Intramolecular Iron(II)-Catalyzed Addition Reactions of
 Propargyloxycarbonyl Azides
;
_journal_coden_ASTM              SYNLES
_journal_issue                   9
_journal_name_full               Synlett
_journal_page_first              1330
_journal_page_last               1332
_journal_paper_doi               10.1055/s-2000-7129
_journal_volume                  2000
_journal_year                    2000
_chemical_formula_moiety         'C21 H29 N1 O3'
_chemical_formula_sum            'C21 H29 N O3'
_chemical_name_systematic
;
5-Benzylmethyl-4-(2,2-dimethylpropylidene)-5-(1-cyclopropylethoxy)-oxazolidin-2-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                 101.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.514(2)
_cell_length_b                   12.213(3)
_cell_length_c                   12.644(1)
_cell_volume                     2043.193
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       'irregular plate'
_refine_ls_R_factor_gt           7.71
_refine_ls_wR_factor_gt          7.71
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H29 N1 O3'
_cod_database_code               1100245
K.Harms; M.Marsch; G.Boche; Private Communication  (2001) –; doi:

data_1100246
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety
;
C56 H72 Li2 N4 O8 S2
;
_chemical_formula_sum            'C56 H72 Li2 N4 O8 S2'
_chemical_name_systematic
;
bis(\m~2~-bis((4-Methoxyphenyl)vinyl)(phenyl)sulfonyl-O,O')-bis(N,N,N',N'-tetr
amethylethylenediamine-N,N')-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                115.51(3)
_cell_angle_beta                 95.46(4)
_cell_angle_gamma                115.22(3)
_cell_formula_units_Z            1
_cell_length_a                   11.738(9)
_cell_length_b                   12.401(8)
_cell_length_c                   12.538(8)
_cell_volume                     1400.664
_diffrn_ambient_temperature      173
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           3.88
_refine_ls_wR_factor_gt          3.88
_cod_database_code               1100246
K.Harms; Private Communication  (2001) –; doi:

data_1100247
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety
;
C14 H26 O2
;
_chemical_formula_sum            'C14 H26 O2'
_chemical_name_systematic
;
3,5,6,8-Tetramethyldeca-1,9-diene-4,7-diol
;
_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                112.960(9)
_cell_angle_beta                 102.224(10)
_cell_angle_gamma                99.372(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9896(6)
_cell_length_b                   10.7910(9)
_cell_length_c                   10.8567(9)
_cell_volume                     708.959
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_description       plate
_refine_ls_R_factor_gt           4.02
_refine_ls_wR_factor_gt          4.02
_cod_database_code               1100247
K.Harms; Private Communication  (2001) –; doi:

data_1100248
_journal_name_full               'Private Communication'
_journal_year                    2001
_chemical_formula_moiety
;
C28 H38 O8
;
_chemical_formula_sum            'C28 H38 O8'
_chemical_name_systematic
;
1,8-Dihydroxy-2,4,5,7-tetramethyloctane-3,6-diyl bis(4-methoxybenzenecarboxyla
te)
;
_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                 108.801(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8808(15)
_cell_length_b                   15.3984(9)
_cell_length_c                   11.8722(15)
_cell_volume                     1363.841
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       'irregular plate'
_refine_ls_R_factor_gt           6.76
_refine_ls_wR_factor_gt          6.76
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100248
Enantioselective Photochemical Reactions of 2-Pyridones in Solution
Bach, Thorsten; Bergmann, Hermann; Harms, Klaus; Organic Letters 3 (2001) 601–603; doi:10.1021/ol007004t

data_1100249
_publ_section_title
;
 Enantioselective Photochemical Reactions of 2-Pyridones in Solution
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   4
_journal_name_full               'Organic Letters'
_journal_page_first              601
_journal_page_last               603
_journal_paper_doi               10.1021/ol007004t
_journal_volume                  3
_journal_year                    2001
_chemical_formula_moiety         'C21 H29 N1 O3'
_chemical_formula_sum            'C21 H29 N O3'
_chemical_name_systematic
;
7-Neomenthyloxycarbonyl-7-azatricyclo(4.2.2.1^2,5^)undec-3,9-dien-8-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2624(4)
_cell_length_b                   8.5410(5)
_cell_length_c                   30.4681(18)
_cell_volume                     1889.880
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           3.44
_refine_ls_wR_factor_gt          3.44
_cod_original_formula_sum        'C21 H29 N1 O3'
_cod_database_code               1100249
K.Harms; Private Communication  (2002) –; doi:

data_1100250
_journal_name_full               'Private Communication'
_journal_year                    2002
_chemical_formula_moiety
;
C28 H50 O8
;
_chemical_formula_sum            'C28 H50 O8'
_chemical_name_systematic
;
2,2,2',2',2'',2'',2''',2''',5,5',5'',5'''-Dodecamethyl-4,4':6',4'':6'',4'''-qu
ater-1,3-dioxane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0153(10)
_cell_length_b                   16.3832(16)
_cell_length_c                   17.871(2)
_cell_volume                     2932.321
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       nugget
_refine_ls_R_factor_gt           6.84
_refine_ls_wR_factor_gt          6.84
_cod_database_code               1100250
[Indenyllithium.2(N,N,N'-trimethylethylenediamine)]~\ιnfty~: N—H hydrogen bridges to the indenyl anion
Boche, Gernot; Ledig, Burkhard; Marsch, Michael; Harms, Klaus; Acta Crystallographica Section E 57 (2001) m570–m572; doi:10.1107/S1600536801018876

data_1100251
_publ_section_title
;
 [Indenyllithium.2(N,N,N'-trimethylethylenediamine)]~\\infty~:
 N---H hydrogen bridges to the indenyl anion
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m570
_journal_page_last               m572
_journal_paper_doi               10.1107/S1600536801018876
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Li (C5 H14 N2)2] (C9 H7)'
_chemical_formula_moiety         'C10 H28 Li N4 1+, C9 H7 1-'
_chemical_formula_sum            'C19 H35 Li N4'
_chemical_name_systematic
;
bis(N,N,N'-Trimethylethylenediamine)-lithium indenide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.10(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.669(8)
_cell_length_b                   7.921(2)
_cell_length_c                   15.598(4)
_cell_volume                     2097.415
_diffrn_ambient_temperature      173
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           4.01
_refine_ls_wR_factor_gt          4.01
_cod_duplicate_entry             2200627
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C19 H35 Li1 N4'
_cod_database_code               1100251
(±)-(1RS,2SR)-1,2-Bis(2'-methyl-3'-oxo-cyclohex-1'-enyl)-1,2-diphenylethane
Ibrahim, H.; Bach, T.; Harms, K.; Acta Crystallographica Section E 57 (2001) o1145–o1146; doi:10.1107/S1600536801018384

data_1100252
_publ_section_title
;
(+-)-(1RS,2SR)-1,2-Bis(2'-methyl-3'-oxo-cyclohex-1'-enyl)-1,2-diphenylethane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1145
_journal_page_last               o1146
_journal_paper_doi               10.1107/S1600536801018384
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C28 H30 O2'
_chemical_formula_sum            'C28 H30 O2'
_chemical_melting_point          503
_chemical_name_systematic
;
(+-)-(1RS,2SR)-1,2-bis(2'-Methyl-3'-oxo-cyclohex-1'-enyl)-1,2-diphenylethane
;
_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                 112.740(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8658(7)
_cell_length_b                   9.4435(5)
_cell_length_c                   11.7323(8)
_cell_volume                     1110.287
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       prism
_exptl_crystal_preparation       dichloromethane/pentane
_refine_ls_R_factor_gt           5.8
_refine_ls_wR_factor_gt          5.8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100252
_cod_duplicate_entry             2200682
Phosphaniminato-Komplexe des Zirconiums: Die Kristallstrukturen von [ZrCl~3~(NPPh~3~)(HNPPh~3~)~2~] und [ZrCl~2~(NPPh~3~)~2~(HNPPh~3~)~2~]
Gröb, Thorsten; Geiseler, Gertraud; Harms, Klaus; Greiner, Andreas; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 628 (2002) 217–221; doi:10.1002/1521-3749(200201)628:1<217::AID-ZAAC217>3.0.CO;2-G

data_1100253
_publ_section_title
;
 Phosphaniminato-Komplexe des Zirconiums: Die Kristallstrukturen von
 [ZrCl~3~(NPPh~3~)(HNPPh~3~)~2~] und [ZrCl~2~(NPPh~3~)~2~(HNPPh~3~)~2~]
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   1
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              217
_journal_page_last               221
_journal_paper_doi
10.1002/1521-3749(200201)628:1<217::AID-ZAAC217>3.0.CO;2-G
_journal_volume                  628
_journal_year                    2002
_chemical_formula_moiety
;
C54 H47 Cl3 N3 P3 Zr1,C4 H8 O1
;
_chemical_formula_sum            'C58 H55 Cl3 N3 O P3 Zr'
_chemical_name_systematic
;
mer-Trichloro-(triphenylphosphineiminato)-bis(triphenylphosphineimine)-zirconi
um tetrahydrofuran 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                71.203(13)
_cell_angle_beta                 71.216(13)
_cell_angle_gamma                74.401(13)
_cell_formula_units_Z            2
_cell_length_a                   12.0935(15)
_cell_length_b                   14.8079(17)
_cell_length_c                   18.142(2)
_cell_volume                     2861.914
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           4.76
_refine_ls_wR_factor_gt          4.76
_cod_original_formula_sum        'C58 H55 Cl3 N3 O1 P3 Zr1'
_cod_database_code               1100253
Phosphaniminato-Komplexe des Zirconiums: Die Kristallstrukturen von [ZrCl~3~(NPPh~3~)(HNPPh~3~)~2~] und [ZrCl~2~(NPPh~3~)~2~(HNPPh~3~)~2~]
Gröb, Thorsten; Geiseler, Gertraud; Harms, Klaus; Greiner, Andreas; Dehnicke, Kurt; Zeitschrift fuer Anorganische und Allgemeine Chemie 628 (2002) 217–221; doi:10.1002/1521-3749(200201)628:1<217::AID-ZAAC217>3.0.CO;2-G

data_1100254
_publ_section_title
;
 Phosphaniminato-Komplexe des Zirconiums: Die Kristallstrukturen von
 [ZrCl~3~(NPPh~3~)(HNPPh~3~)~2~] und [ZrCl~2~(NPPh~3~)~2~(HNPPh~3~)~2~]
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   1
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              217
_journal_page_last               221
_journal_paper_doi
10.1002/1521-3749(200201)628:1<217::AID-ZAAC217>3.0.CO;2-G
_journal_volume                  628
_journal_year                    2002
_chemical_formula_moiety
;
C72 H62 Cl2 N4 P4 Zr1
;
_chemical_formula_sum            'C72 H62 Cl2 N4 P4 Zr'
_chemical_name_systematic
;
trans-Dichloro-bis(triphenylphosphineiminato)-bis(triphenylphosphineimine)-zir
conium
;
_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                67.317(12)
_cell_angle_beta                 87.376(12)
_cell_angle_gamma                87.103(13)
_cell_formula_units_Z            4
_cell_length_a                   14.4757(15)
_cell_length_b                   19.257(2)
_cell_length_c                   24.570(2)
_cell_volume                     6308.692
_diffrn_ambient_temperature      193
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       prism
_refine_ls_R_factor_gt           4.08
_refine_ls_wR_factor_gt          4.08
_cod_original_formula_sum        'C72 H62 Cl2 N4 P4 Zr1'
_cod_database_code               1100254