LMucko/crystallography-open-database huggingface dataset:
Crystal structure of (1-cyano-indenyl-N-((-)spateine-N,N')-(tetrafuran-O)-lithium, C~29~H~40~LiN~3~O
Ledig, Burkhard; Marsch, Michael; Harms, Klaus; Boche, Gernot; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 511–512; doi:10.1515/ncrs-1999-0456

data_8101572
_publ_section_title
;
 Crystal structure of
 (1-cyano-indenyl-N-((-)spateine-N,N')-(tetrafuran-O)-lithium,
 C~29~H~40~LiN~3~O
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first              511
_journal_page_last               512
_journal_paper_doi               10.1515/ncrs-1999-0456
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C29 H40 Li N3 O'
_chemical_formula_weight         453.58
_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                 100.805(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.403(1)
_cell_length_b                   17.024(2)
_cell_length_c                   9.406(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1321.7(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.140
_refine_ls_R_factor_obs          0.0430
_refine_ls_wR_factor_obs         0.1127
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101572
Crystal structure of di-μ-iodo-bis{(methylcyanide-N) (triphenylselenophosphorane)copper(I)}, [CuI(Ph~3~PSe)(CH~3~CN)]~2~
Lobana, T. S.; Verma, R.; Mahajan, R.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 513–514; doi:

data_8101573
_publ_section_title
;
Crystal structure of di-\m-iodo-bis{(methylcyanide-N)
(triphenylselenophosphorane)copper(I)}, [CuI(Ph~3~PSe)(CH~3~CN)]~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              513
_journal_page_last               514
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C20 H18 Cu I N P Se '
_chemical_formula_sum            'C20 H18 Cu I N P Se'
_chemical_formula_weight         572.75
_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                 109.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.288(5)
_cell_length_b                   9.517(8)
_cell_length_c                   18.125(7)
_cell_measurement_temperature    293
_cell_volume                     2000(1)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.901
_refine_ls_R_factor_obs          0.0544
_refine_ls_wR_factor_obs         0.0586
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H18 Cu I N P Se '
_cod_database_code               8101573
Crystal structure of octyl(phenyl)-N,N-diisobutylcarbamoylmethylphosphine dioxouranium nitrate, C~48~H~84~N~6~O~20~P~2~U~2~
Cherfa, Samy; Pecaut, Jacques; Nierlich, Martine; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 523–525; doi:

data_8101574
_publ_section_title
;
Crystal structure of octyl(phenyl)-N,N-diisobutylcarbamoylmethylphosphine 
dioxouranium nitrate, C~48~H~84~N~6~O~20~P~2~U~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              523
_journal_page_last               525
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C48 H84 N6 O20 P2 U2'
_chemical_formula_weight         1603.21
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7821(3)
_cell_length_b                   10.6352(2)
_cell_length_c                   31.4217(4)
_cell_measurement_temperature    243(2)
_cell_volume                     6610.7(2)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.611
_refine_diff_density_rms         0.159
_refine_ls_R_factor_obs          0.0623
_refine_ls_wR_factor_obs         0.1480
_cod_database_code               8101574
Crystal structure of betainium hexafluorotantalum(IV) dihydrate, (C~5~H~12~NO~2~)~2~TaF~6~ · 2H~2~O
Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Alte da Veiga, L.; Martin-Gil, J.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 477–478; doi:

data_8101575
_publ_section_title
;
Crystal structure of betainium hexafluorotantalum(IV) dihydrate, 
(C~5~H~12~NO~2~)~2~TaF~6~ &#x00B7; 2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '(C5 H12 N O2 1+)2, Ta1 F6 1-, 2(H2 O)'
_chemical_formula_sum            'C10 H28 F6 N2 O6 Ta'
_chemical_formula_weight         567.29
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.553(3)
_cell_length_b                   6.531(3)
_cell_length_c                   12.587(3)
_cell_measurement_temperature    293(2)
_cell_volume                     968.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.946
_refine_ls_R_factor_obs          0.0299
_refine_ls_wR_factor_obs         0.0676
_cod_original_sg_symbol_H-M      'P 2/a'
_cod_database_code               8101575
Crystal structure of chloro[4-(1-chloro-1,1-diphenylstannyl)-butyl] diphenylstannane, Ph~2~ClSn(CH~2~)~4~SnPh~2~Cl
Dakternieks, D.; Lim, A. E. K.; Jurkschat, K.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 515–516; doi:

data_8101578
_publ_section_title
;
Crystal structure of chloro[4-(1-chloro-1,1-diphenylstannyl)-butyl]
diphenylstannane, Ph~2~ClSn(CH~2~)~4~SnPh~2~Cl
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_page_last               516
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C28 H28 Cl2 Sn2'
_chemical_formula_sum            'C28 H28 Cl2 Sn2'
_chemical_formula_weight         672.82
_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                100.85(6)
_cell_angle_beta                 102.58(5)
_cell_angle_gamma                99.92(3)
_cell_formula_units_Z            1
_cell_length_a                   9.146(3)
_cell_length_b                   12.946(6)
_cell_length_c                   6.360(5)
_cell_measurement_temperature    293
_cell_volume                     703.8(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.587
_refine_ls_R_factor_obs          0.0420
_refine_ls_wR_factor_obs         0.0500
_cod_depositor_comments
;
 Correcting the _cell_formula_units_Z data item value by changing it from
 '1 (dimer)' to '1'.

 Antanas Vaitkus,
 2018-07-17
;
_cod_original_formula_units_Z    '1 (dimer)'
_cod_database_code               8101578
Crystal structure of 1-(2',6'-dichlorophenyl)-1-hydroxy-2-o-toluyl- ethane-2-one, C~15~H~12~Cl~2~O~2~
Kakou-Yao, R.; Degny, E.; Ebby, N.; Aycard, J. P.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 485–486; doi:

data_8101579
_publ_section_title
;
Crystal structure of 1-(2',6'-dichlorophenyl)-1-hydroxy-2-o-toluyl-
ethane-2-one, C~15~H~12~Cl~2~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              485
_journal_page_last               486
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C15 H12 Cl2 O2'
_chemical_formula_weight         295.16
_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                90.000(1)
_cell_angle_beta                 108.382(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   7.534(1)
_cell_length_b                   16.230(1)
_cell_length_c                   11.911(1)
_cell_measurement_temperature    298
_cell_volume                     1382.1(4)
_exptl_crystal_density_diffrn    1.42
_refine_ls_R_factor_obs          0.058
_refine_ls_wR_factor_obs         0.108
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101579
Crystal structure of 4-(α-hydroxy-p-fluorobenzyl)isochroman- 1,3-dione, C~16~H~9~FO~4~
Kakou-Yao, R.; Saba, A.; Ebby, N.; Aycard, J. P.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 483–484; doi:

data_8101580
_publ_section_title
;
Crystal structure of 4-(\a-hydroxy-p-fluorobenzyl)isochroman-
1,3-dione, C~16~H~9~FO~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              483
_journal_page_last               484
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H9 F O4'
_chemical_formula_weight         284.24
_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                90.00(1)
_cell_angle_beta                 110.074(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            4
_cell_length_a                   15.173(1)
_cell_length_b                   6.069(1)
_cell_length_c                   14.344(1)
_cell_measurement_temperature    298
_cell_volume                     1240.6(4)
_exptl_crystal_density_diffrn    1.52
_refine_ls_R_factor_obs          0.074
_refine_ls_wR_factor_obs         0.174
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H9 F1 O4'
_cod_database_code               8101580
Crystal structure of (-)-4R,5R-(2R,3R-butylenedioxy)-3,7- dimethyltetrahydropurine-2,6,8-trione, C~11~H~16~N~4~O~5~
Poje, Nevenka; Poje, Mirko; Vicković, Ivan; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 531–532; doi:

data_8101581
_publ_section_title
;
Crystal structure of (-)-4R,5R-(2R,3R-butylenedioxy)-3,7-
dimethyltetrahydropurine-2,6,8-trione, C~11~H~16~N~4~O~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              531
_journal_page_last               532
_journal_volume                  214
_journal_year                    1999
_chemical_formula_analytical     'C11 H16 N4 O5'
_chemical_formula_sum            'C11 H16 N4 O5'
_chemical_formula_weight         284.27
_chemical_temperature_decomposition 529.5(5)
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.625(1)
_cell_length_b                   14.297(4)
_cell_length_c                   14.377(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1361.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      1.39
_refine_diff_density_rms         0.035
_refine_ls_R_factor_obs          0.0400
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '529-530 dec'. The value was changed to '529.5(5)' - the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101581
Crystal structure of glycinium arsenate, C~2~NH~8~O~2~^+^AsO~4~^-^
Andrade, L. C. R.; Costa, M. M. R.; Paixão, J. A.; Agostinho Moreira, J.; Almeida, A.; Chaves, M. R.; Klöpperpieper, A.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 535–536; doi:

data_8101582
_publ_section_title
;
Crystal structure of glycinium arsenate, C~2~NH~8~O~2~^+^AsO~4~^-^
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_page_last               536
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C2 N O2 H6 1+, As O4 H2 1-'
_chemical_formula_sum            'C2 H8 As N O6'
_chemical_formula_weight         217.01
_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                90.00
_cell_angle_beta                 91.71(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.919(2)
_cell_length_b                   4.7437(10)
_cell_length_c                   17.590(10)
_cell_measurement_temperature    293(2)
_cell_volume                     660.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.183
_refine_ls_R_factor_obs          0.0211
_refine_ls_wR_factor_obs         0.0500
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101582
Crystal structure of 1-phenylsulfonyl-2-propanone, C~9~H~10~O~3~S
Zukerman-Schpector, J.; Olivato, P. R.; Bueno, E.; Guerrero, S. A.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 563–564; doi:

data_8101583
_publ_section_title
;
Crystal structure of 1-phenylsulfonyl-2-propanone, C~9~H~10~O~3~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_page_last               564
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C9 H10 O3 S'
_chemical_formula_sum            'C9 H10 O3 S'
_chemical_formula_weight         198.23
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1850(10)
_cell_length_b                   5.2293(9)
_cell_length_c                   20.168(3)
_cell_volume                     968.7(2)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    1.359
_refine_ls_R_factor_obs          0.0441
_refine_ls_wR_factor_obs         0.0850
_cod_database_code               8101583
Crystal structure of bis(1,3-diisopropyl-4,5-dimethylimidazolium) tetrachloropalladate dihydrate, (C~11~H~21~N~2~)~2~PdCl~4~ · 2H~2~O
Kuhn, Norbert; Göhner, Martin; Steimann, Manfred; Nachtigall, Christiane; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 565–566; doi:

data_8101584
_publ_section_title
;
Crystal structure of bis(1,3-diisopropyl-4,5-dimethylimidazolium) 
tetrachloropalladate dihydrate, (C~11~H~21~N~2~)~2~PdCl~4~ &#x00B7; 
2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C22 H46 Cl4 N4 O2 Pd'
_chemical_formula_weight         646.83
_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                90.00
_cell_angle_beta                 108.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.176(5)
_cell_length_b                   14.043(2)
_cell_length_c                   17.289(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3029.3(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.418
_refine_ls_R_factor_obs          0.0476
_refine_ls_wR_factor_obs         0.1121
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101584
Crystal structure of 2,2,3,3,4,4,5,5-octafluorohexanedioic acid dihydrate, (HOOC)C~4~F~8~(COOH) · 2H~2~O
Centore, Roberto; Tuzi, Angela; Dr. Roberto Centore; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 526–526; doi:

data_8101585
_publ_contact_author_email       centore@chemna.dichi.unina.it
_publ_section_title
;
Crystal structure of 2,2,3,3,4,4,5,5-octafluorohexanedioic acid dihydrate, 
(HOOC)C~4~F~8~(COOH) &#x00B7; 2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              526
_journal_page_last               526
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C6 F8 O4 H2 . 2H2O'
_chemical_formula_sum            'C6 H6 F8 O6'
_chemical_formula_weight         326.11
_chemical_name_common
;
Perfluoroadipic Acid dihydrate
;
_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                90.00
_cell_angle_beta                 111.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.793(4)
_cell_length_b                   5.2544(9)
_cell_length_c                   10.807(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1149.8(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.884
_refine_ls_R_factor_obs          0.0325
_refine_ls_wR_factor_obs         0.0635
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101585
Crystal structure of 1-ethyl-2-(1-ethyl-1H-quinoline-2-ylidenmethylene) quinolinium nitrate monohydrate, (C~23~H~25~N~2~)NO~3~ · H~2~O
Koch, Oliver; Lork, Enno; Kleemeier, Malte; Schröer, Wolffram; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 567–568; doi:

data_8101586
_publ_section_title
;
Crystal structure of 1-ethyl-2-(1-ethyl-1H-quinoline-2-ylidenmethylene)
quinolinium nitrate monohydrate, (C~23~H~25~N~2~)NO~3~ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              567
_journal_page_last               568
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C23 H25 N3 O4'
_chemical_formula_weight         407.46
_chemical_name_common
;
 1,1'-diethyl-2,2'-cyanine nitrate monohydrate
;
_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                90.00
_cell_angle_beta                 92.47(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.404(2)
_cell_length_b                   10.516(2)
_cell_length_c                   14.634(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2060.8(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.313
_refine_ls_R_factor_obs          0.0582
_refine_ls_wR_factor_obs         0.1391
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101586
Crystal structure of 5-amino-1,4,5-trideoxy-1,4-imino-L-mannitol bis (hydrochloride), C~6~H~16~Cl~2~N~2~O~3~
Henkel, Sonja; Kieß, Frank-Michael; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 569–570; doi:

data_8101587
_publ_section_title
;
Crystal structure of 5-amino-1,4,5-trideoxy-1,4-imino-L-mannitol bis
(hydrochloride), C~6~H~16~Cl~2~N~2~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              569
_journal_page_last               570
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C6 H16 Cl2 N2 O3'
_chemical_formula_weight         235.1
_chemical_temperature_decomposition_gt 453
_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                90.00
_cell_angle_beta                 112.460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6000(10)
_cell_length_b                   9.1840(10)
_cell_length_c                   7.9000(10)
_cell_measurement_temperature    293(2)
_cell_volume                     509.58(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.532
_refine_ls_R_factor_obs          0.0263
_refine_ls_wR_factor_obs         0.0666
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value '>453 K
(decomposition)' was changed to '453' - it should be numeric and
without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101587