LMucko/crystallography-open-database huggingface dataset:
Crystal structure of tetraaquadi(nicotinato-O,O')tetra-μ-(nicotinato- O,O')dieuropium(III), Eu~2~(C~5~H~4~NCOO)~6~(H~2~O)~4~
Jin, Qiong-Hua; Li, Xia; Zou, Ying-Quan; Yu, Kai-Bei; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 45–46; doi:

data_8100256
_publ_section_title
;
Crystal structure of tetraaquadi(nicotinato-O,O')tetra-\m-(nicotinato-
O,O')dieuropium(III), Eu~2~(C~5~H~4~NCOO)~6~(H~2~O)~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              45
_journal_page_last               46
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C36 H32 Eu2 N6 O16'
_chemical_formula_structural     'C36 H32 Eu2 N6 O16'
_chemical_formula_sum            'C36 H32 Eu2 N6 O16'
_chemical_formula_weight         1108.60
_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                 92.136(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.642(1)
_cell_length_b                   11.740(2)
_cell_length_c                   17.619(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1993.0(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.847
_cod_depositor_comments
;
 Removing the _chemical_melting_point data item since it contained the
 _chemical_formula_sum data item value and not the melting temperature.

 Antanas Vaitkus,
 2017-09-27

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               8100256
Crystal structure of a pleochroic modification of dichlorotris (triphenylphospine)ruthenium, C~54~H~45~Cl~2~P~3~Ru, at 200 K
Ernst, Richard D.; Basta, Rehan; Arif, Atta M.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 49–51; doi:

data_8100257
_publ_section_title
;
Crystal structure of a pleochroic modification of dichlorotris
(triphenylphospine)ruthenium, C~54~H~45~Cl~2~P~3~Ru, at 200 K
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              49
_journal_page_last               51
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C54 H45 Cl2 P3 Ru'
_chemical_formula_sum            'C54 H45 Cl2 P3 Ru'
_chemical_formula_weight         958.78
_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                 93.1955(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8928(2)
_cell_length_b                   16.5190(2)
_cell_length_c                   20.8714(3)
_cell_measurement_temperature    200(1)
_cell_volume                     4438.20(11)
_diffrn_ambient_temperature      200(1)
_exptl_crystal_density_diffrn    1.435
_refine_diff_density_rms         0.088
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C54 H45 Cl2 P3 Ru1'
_cod_database_code               8100257
Crystal structure of tertiary butyloxycarbonyl-L-Ala-ΔPhe-ΔPhe- L-Ala-OCH~3~, C~30~H~36~N~4~O~7~
Makker, J.; Sahini, G.; Goel, V.; Dey, S.; Singh, T.P.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 55–56; doi:

data_8100258
_publ_section_title
;
Crystal structure of tertiary butyloxycarbonyl-L-Ala-\DPhe-\DPhe-
L-Ala-OCH~3~, C~30~H~36~N~4~O~7~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               56
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C30 H36 N4 O7'
_chemical_formula_structural     'C30 H36 N4 O7'
_chemical_formula_sum            'C30 H36 N4 O7'
_chemical_formula_weight         564.63
_chemical_name_common
;
N-tert-butyloxy-carbonyl-alanyl-dehydro-phenylalanyl-
dehydro-phenylalanyl-alanine methyl ester
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00(5)
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            6
_cell_length_a                   15.132(5)
_cell_length_b                   15.132(5)
_cell_length_c                   24.230(20)
_cell_measurement_temperature    293(2)
_cell_volume                     4805(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.172
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               8100258
Crystal structure of dichloro-[1-diphenylphosphinyloxy-2,2-bis(diphenyl- phosphinyloxymethyl)propane]ruthenium(II) solvate, C~82~H~78~Cl~4~O~6~P~6~Ru~2~ · 8CHCl~3~ · CH~3~OH · 5H~2~O, a novel tridentate phosphinite-Ru complex used as a model of heterogenized oxidation catalyst
Tinant, B.; Duliere, E.; Devillers, M.; Marchand-Brynaert, J.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 59–62; doi:

data_8100259
_publ_section_title
;
Crystal structure of dichloro-[1-diphenylphosphinyloxy-2,2-bis(diphenyl-
phosphinyloxymethyl)propane]ruthenium(II) solvate, 
C~82~H~78~Cl~4~O~6~P~6~Ru~2~ &#x00B7; 8CHCl~3~ &#x00B7; CH~3~OH &#x00B7; 
5H~2~O, a novel tridentate phosphinite-Ru complex used as a model of 
heterogenized oxidation catalyst
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_page_last               62
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C82H78Cl4O6P6Ru2 8CHCl3 5H2O CH3OH'
_chemical_formula_structural
;
 (C82 H78 Cl4 O6 P6 Ru2)(CHCl3)8(CH3OH).5H2O
;
_chemical_formula_sum            'C91 H89 Cl28 O12 P6 Ru2'
_chemical_formula_weight         2755.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.984(7)
_cell_length_b                   25.643(8)
_cell_length_c                   23.102(7)
_cell_measurement_temperature    110(2)
_cell_volume                     11847(6)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.545
_cod_original_sg_symbol_H-M      ' P 21/a'
_cod_database_code               8100259
Crystal structure of (±)-(2R)-2-[(3S,4S,5S)-4-benzoyl-5-hydroxymethyl- 4-methyltetrahydro-3-furanyl]-1-phenylpropan-1-one, C~22~H~24~O~4~
Greatrex, B. W.; Kimber, M. C.; Taylor, D. K.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 63–64; doi:

data_8100260
_publ_section_title
;
Crystal structure of (+-)-(2R)-2-[(3S,4S,5S)-4-benzoyl-5-hydroxymethyl-
4-methyltetrahydro-3-furanyl]-1-phenylpropan-1-one, C~22~H~24~O~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              63
_journal_page_last               64
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C22 H24 O4'
_chemical_formula_sum            'C22 H24 O4'
_chemical_formula_weight         352.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.393(2)
_cell_angle_beta                 81.420(2)
_cell_angle_gamma                79.313(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1275(6)
_cell_length_b                   11.2476(11)
_cell_length_c                   13.4535(13)
_cell_measurement_temperature    183(2)
_cell_volume                     900.93(15)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.299
_cod_database_code               8100260
Crystal structure of (±)-{[2S,3S,4S)-3-benzoyl-3-methyl-4-[(1S)-1- methyl- 2-oxo-2-phenylethyl]tetrahydro-2-furanyl}methyl benzoate, C~29~H~28~O~5~
Greatrex, B. W.; Kimber, M. C.; Taylor, D. K.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 65–66; doi:

data_8100261
_publ_section_title
;
Crystal structure of (+-)-{[2S,3S,4S)-3-benzoyl-3-methyl-4-[(1S)-1-
methyl- 2-oxo-2-phenylethyl]tetrahydro-2-furanyl}methyl benzoate, 
C~29~H~28~O~5~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               66
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C29 H28 O5'
_chemical_formula_sum            'C29 H28 O5'
_chemical_formula_weight         456.51
_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                 106.849(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8981(8)
_cell_length_b                   21.4305(18)
_cell_length_c                   11.5763(10)
_cell_measurement_temperature    183(2)
_cell_volume                     2350.2(3)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.290
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100261
Crystal structure of bis(2,6-diaminopyridinum) tetrachloropalladate(II), (C~5~H~8~N~3~)~2~ · PdCl~4~
Ranjbar, M.; Aghabozorg, Hossein; Moghimi, Abolghasem; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 75–76; doi:

data_8100262
_publ_section_title
;
Crystal structure of bis(2,6-diaminopyridinum) tetrachloropalladate(II), 
(C~5~H~8~N~3~)~2~ &#x00B7; PdCl~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              75
_journal_page_last               76
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C10 H16 Cl4 N6 Pd'
_chemical_formula_sum            'C10 H16 Cl4 N6 Pd'
_chemical_formula_weight         468.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.302(14)
_cell_angle_beta                 104.068(14)
_cell_angle_gamma                92.415(12)
_cell_formula_units_Z            1
_cell_length_a                   6.900(3)
_cell_length_b                   7.898(3)
_cell_length_c                   8.025(3)
_cell_measurement_temperature    110(2)
_cell_volume                     410.6(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.895
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C10 H16 Cl4 N6 Pd1'
_cod_database_code               8100262
Crystal structure of 11,23-dinitro-26,28-dipropoxy-25,27-diacetatecalix [4]arene, C~42~H~46~N~2~O~12~, with a particular cone conformation
Ehlinger, N.; Vocanson , F.; Lamartine, R.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 87–89; doi:

data_8100263
_publ_section_title
;
Crystal structure of 11,23-dinitro-26,28-dipropoxy-25,27-diacetatecalix
[4]arene, C~42~H~46~N~2~O~12~, with a particular cone conformation
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              87
_journal_page_last               89
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C42 H46 N2 O12'
_chemical_formula_structural     'C42 H46 N2 O12'
_chemical_formula_sum            'C42 H46 N2 O12'
_chemical_formula_weight         770.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.389(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1210(10)
_cell_length_b                   15.4160(10)
_cell_length_c                   14.7740(10)
_cell_measurement_temperature    123(2)
_cell_volume                     3835.5(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.335
_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               8100263
Crystal structure of 5-methoxy-6-hydroxy-2,3-dihydro-7H-dibenzo[de,h]- quinolin-7-one, C~17~H~13~NO~3~
Sobarzo-Sánchez, Eduardo; Cassels, Bruce K.; Castedo, Luis; Valencia-Matarranz, Laura; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 77–78; doi:

data_8100264
_publ_section_title
;
Crystal structure of 5-methoxy-6-hydroxy-2,3-dihydro-7H-dibenzo[de,h]-
quinolin-7-one, C~17~H~13~NO~3~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               78
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C17 H13 N1 O3'
_chemical_formula_structural     'C17 H13 NO3'
_chemical_formula_sum            'C17 H13 N O3'
_chemical_formula_weight         279.28
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7927(8)
_cell_length_b                   30.165(2)
_cell_length_c                   4.9136(6)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     1.54184
_cell_volume                     1303.3(2)
_diffrn_ambient_temperature      293(2)
_cod_original_sg_symbol_Hall     'P -2bc 2a'
_cod_original_sg_symbol_H-M      'P 21 n b'
_cod_original_formula_sum        'C17 H13 N1 O3'
_cod_database_code               8100264
Crystal structure of 2-[(3,4-dimethoxy)-phenethyl-3-(3,4-dimethoxy)- phenethylamino]-2,3-dihydro-isoindol-1-one, C~28~H~32~N~2~O~5~
Sobarzo-Sánchez, Eduardo; Cassels, Bruce K.; Castedo, Luis; Valencia-Matarranz, Laura; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 79–80; doi:

data_8100265
_publ_section_title
;
Crystal structure of 2-[(3,4-dimethoxy)-phenethyl-3-(3,4-dimethoxy)-
phenethylamino]-2,3-dihydro-isoindol-1-one, C~28~H~32~N~2~O~5~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              79
_journal_page_last               80
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C28 H32 N2 O5'
_chemical_formula_structural     'C28 H32 N2 O5'
_chemical_formula_sum            'C28 H32 N2 O5'
_chemical_formula_weight         476.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.883(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5162(6)
_cell_length_b                   16.0013(9)
_cell_length_c                   17.8001(8)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     1.5418
_cell_volume                     2642.2(3)
_diffrn_ambient_temperature      293(2)
_refine_diff_density_rms         0.04
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8100265
Crystal structure of di(μ-benzoato-O,O')di(μ-benzoato-O,O':O') dinitratodi (2,2'-bipyridine)dipraseodymium(III), Pr~2~(C~7~H~5~O~2~)~4~(NO~3~)~2~(C~10~H~8~N~2~)~2~
Zhang, Shu-Yan; Zhu, Long-Guan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 85–86; doi:

data_8100266
_publ_section_title
;
Crystal structure of di(\m-benzoato-O,O')di(\m-benzoato-O,O':O') dinitratodi
(2,2'-bipyridine)dipraseodymium(III), 
Pr~2~(C~7~H~5~O~2~)~4~(NO~3~)~2~(C~10~H~8~N~2~)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              85
_journal_page_last               86
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     '[Pr(C6 H5 O2)2 (NO3) (C10 H8 N2)]2'
_chemical_formula_sum            'C48 H36 N6 O14 Pr2'
_chemical_formula_weight         1202.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.7230(10)
_cell_angle_beta                 103.0010(10)
_cell_angle_gamma                70.7830(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2661(5)
_cell_length_b                   11.0301(5)
_cell_length_c                   11.0854(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1152.45(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.733
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               8100266
Crystal structure of triaqua-4,4'-bipyridinecopper(II) sulfate dihydrate, [Cu(4,4'-bpy)(H~2~O)~3~](SO~4~) · 2H~2~O
Yuan, Ji-Xin; Hu, Mao-Lin; Song, Xin-Yuan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 93–94; doi:

data_8100267
_publ_section_title
;
Crystal structure of triaqua-4,4'-bipyridinecopper(II) sulfate dihydrate, 
[Cu(4,4'-bpy)(H~2~O)~3~](SO~4~) &#x00B7; 2H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              93
_journal_page_last               94
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     '[Cu(4,4'-bpy)(H2 O)3] (SO4)). 2H2O '
_chemical_formula_sum            'C10 H18 Cu N2 O9 S'
_chemical_formula_weight         405.86
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.2105(15)
_cell_length_b                   11.2105(15)
_cell_length_c                   21.582(4)
_cell_measurement_temperature    298(2)
_cell_volume                     2349.0(6)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.722
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_formula_sum        'C10 H18 Cu1 N2 O9 S1'
_cod_database_code               8100267
Crystal structure of Boc-Trp(CHO)-ΔPhe-Ile-ΔPhe-Leu-OCH~3~, C~48~H~59~N~6~O~10~
Vijayaraghavan, R.; Makker, J.; Kumar, P.; Dey, S.; Singh, T. P.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 52–54; doi:

data_8100268
_publ_section_title
;
Crystal structure of Boc-Trp(CHO)-\DPhe-Ile-\DPhe-Leu-OCH~3~, 
C~48~H~59~N~6~O~10~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              52
_journal_page_last               54
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C48 H59 N6 O9, O, H'
_chemical_formula_structural     'C48 H59 N6 O10'
_chemical_formula_sum            'C48 H59 N6 O10'
_chemical_formula_weight         862.00
_chemical_name_common
;
butyloxycarbonyl-tryptophan(N^indole^-formyl)-dehydro-phenylalanyl-isoleucyl-
dehydro-phenylalanyl-Leucine-methyl ester
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00(5)
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   19.276(5)
_cell_length_b                   19.439(5)
_cell_length_c                   13.352(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5003(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.144
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               8100268