LMucko/crystallography-open-database huggingface dataset:
Crystal structure of bis(1-benzoyl-2-picoloyl-hydrazinato)nickel(II) ‒ methylene chloride solvate (1:0.25), Ni[OC(C~6~H~5~)NHN(C~5~H~4~N) CO)]~2~ · 0.25 CH~2~Cl~2~
Dieng, Moussa; Gaye, Mohamed; Sall, Abdou S.; Welter, Richard; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 15–16; doi:10.1524/ncrs.2004.219.1.15

data_8100001
_publ_section_title
;
 Crystal structure of bis(1-benzoyl-2-picoloyl-hydrazinato)nickel(II) --
 methylene chloride solvate (1:0.25), Ni[OC(C~6~H~5~)NHN(C~5~H~4~N)
 CO)]~2~ &#x00B7; 0.25 CH~2~Cl~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               16
_journal_paper_doi               10.1524/ncrs.2004.219.1.15
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C26.25 H20.5 Cl0.5 Ni N6 O4'
_chemical_formula_structural
'[([OC(C~6~H~5~)NHNH(C~5~H~5~N)CO)] ~2~)Ni]*0.25CH~2~Cl~2~'
_chemical_formula_sum            'C26.25 H20.5 Cl0.5 N6 Ni O4'
_chemical_formula_weight         563.93
_chemical_name_common
'1-benzoyl-2picoloyl-hydrazine nickel(II) complex'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 132.30(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7070(10)
_cell_length_b                   14.7680(10)
_cell_length_c                   18.3120(10)
_cell_measurement_temperature    173(2)
_cell_volume                     5142(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.448
_cod_data_source_file            8100001.cif
_cod_data_source_block           8100001
_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 

 Adding DOI.
;
_cod_original_cell_volume        5141.9(5)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26.25 H20.5 Cl0.5 Ni N6 O4'
_cod_database_code               8100001
Crystal structure of 1,10-phenanthrolinecopper(II) bis(dihydrogen- 1,3,5-benzenetricarboxylate), Cu(C~12~H~8~N~2~)(C~9~H~5~O~6~)~2~
Hu, Mao-Lin; Shi, Qian; Xiao, Hong-Ping; Chen, Fan; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 17–18; doi:

data_8100002
_publ_section_title
;
Crystal structure of 1,10-phenanthrolinecopper(II) bis(dihydrogen-
1,3,5-benzenetricarboxylate), Cu(C~12~H~8~N~2~)(C~9~H~5~O~6~)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              17
_journal_page_last               18
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C30 H18 Cu N2 O12'
_chemical_formula_sum            'C30 H18 Cu N2 O12'
_chemical_formula_weight         662.00
_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                 97.1540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9829(8)
_cell_length_b                   15.6045(12)
_cell_length_c                   16.9665(14)
_cell_measurement_temperature    273(2)
_cell_volume                     2622.4(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.677
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100002
Crystal structure of 2-(2',4'-diphenylsulfonylbenzyl)pyridine, C~24~H~19~NO~4~S~2~
Khediri, Lamia; Rzaigui, Mohamed; Heynderickx, Arnault; Corval, Anne; Casalegno, Roger; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 21–22; doi:10.1524/ncrs.2004.219.14.21

data_8100003
_publ_section_title
;Crystal structure of 2-(2',4'-diphenylsulfonylbenzyl)pyridine,
 C~24~H~19~NO~4~S~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              21
_journal_page_last               22
_journal_paper_doi               10.1524/ncrs.2004.219.14.21
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C24 H19 N O4 S2'
_chemical_formula_sum            'C24 H19 N O4 S2'
_chemical_formula_weight         449.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                103.01(2)
_cell_angle_beta                 96.40(2)
_cell_angle_gamma                64.37(3)
_cell_formula_units_Z            2
_cell_length_a                   10.319(4)
_cell_length_b                   10.275(7)
_cell_length_c                   11.314(10)
_cell_measurement_temperature    296
_cell_volume                     1053.7(8)
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Updating _atom_site_label and _atom_site_type_symbol data values to establish
 relationships between rows in different loops.

 Antanas Vaitkus,
 2018-06-14

Automatic conversion scripts had previously changed
'_atom_site_refinement_flags' tag values 'd' into 'D' as recommended by
'cif_core.dic' version 2.4.1. However, manual inspection revealed that the
underlying problem was actually related to a wrong tag names inside the 
atom site loop. '_atom_site_calc_flag' tag and '_atom_site_refinement_flags' 
tag were switched after consulting the original paper.

Antanas Vaitkus,
2015-03-28
;
_cod_database_code               8100003
Crystal structure of chlorido(phenylselenolato)bis(triphenylphosphine) platinum(II) ‒ benzene (1:1), Pt(C~6~H~5~Se)(C~18~H~15~P)~2~Cl · C~6~H~6~
Hannu-Kuure, Milja S.; Oilunkaniemi, Raija; Laitinen, Risto S.; Ahlgren, Markku; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 23–25; doi:

data_8100004
_publ_section_title
;
Crystal structure of chlorido(phenylselenolato)bis(triphenylphosphine)
platinum(II) -- benzene (1:1), Pt(C~6~H~5~Se)(C~18~H~15~P)~2~Cl &#x00B7; 
C~6~H~6~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              23
_journal_page_last               25
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C48 H41 Cl P2 Pt Se'
_chemical_formula_sum            'C48 H41 Cl P2 Pt Se'
_chemical_formula_weight         989.25
_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                79.5950(10)
_cell_angle_beta                 86.006(2)
_cell_angle_gamma                87.997(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1598(2)
_cell_length_b                   13.8660(5)
_cell_length_c                   14.7308(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2035.60(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.614
_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               8100004
Crystal structure of diaqua-bis(pyridine)-μ~2~-squarato(1,3)- cobalt(II), Co(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~
Kirchmaier, Ralph; Altin, Ergün; Lentz, Axel; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 29–30; doi:

data_8100005
_publ_section_title
;
Crystal structure of diaqua-bis(pyridine)-\m~2~-squarato(1,3)-
cobalt(II), Co(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              29
_journal_page_last               30
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         '(Co 2+), (C5 H5 N)2, (C4 O4 2-), 2(H2 O)'
_chemical_formula_structural     '[Co (C4 O4) (C5 H5 N)2 (H2 O)2]'
_chemical_formula_sum            'C14 H14 N2 Ni O6'
_chemical_formula_weight         365.20
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3252(18)
_cell_length_b                   7.9588(11)
_cell_length_c                   16.664(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1502.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.615
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8100005
Crystal structure of (2-aminopyrimidine)-(pyridine-2,6-dicarboxylato)- copper(II) trihydrate, Cu(C~4~H~5~N~3~)(C~7~H~3~NO~4~) · 3 H~2~O
Altin, Ergün; Kirchmaier, Ralph; Lentz, Axel; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 35–36; doi:

data_8100006
_publ_section_title
;
Crystal structure of (2-aminopyrimidine)-(pyridine-2,6-dicarboxylato)-
copper(II) trihydrate, Cu(C~4~H~5~N~3~)(C~7~H~3~NO~4~) &#x00B7; 3 H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              35
_journal_page_last               36
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         '(Cu 2+), (C4H5N3), (C7H3NO4 2-), 3 (H2O)'
_chemical_formula_structural     '[Cu(C4H5N3)(C7H3NO4)(H2O)3]'
_chemical_formula_sum            'C11 H14 Cu N4 O7'
_chemical_formula_weight         377.80
_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                108.87(3)
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                111.55(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5217(18)
_cell_length_b                   9.754(3)
_cell_length_c                   11.349(3)
_cell_measurement_temperature    293(2)
_cell_volume                     706.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.775
_cod_database_code               8100006
Crystal structure of N,N,N',N'-tetra-m-tolyl-anthracene-9,10-diamine, C~42~H~36~N~2~
Yu, Ming-Xin; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 61–62; doi:

data_8100007
_publ_section_title
;
Crystal structure of N,N,N',N'-tetra-m-tolyl-anthracene-9,10-diamine, 
C~42~H~36~N~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C42 H36 N2'
_chemical_formula_weight         568.73
_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                 93.599(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.279(3)
_cell_length_b                   16.998(6)
_cell_length_c                   11.812(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1659.0(10)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.139
_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               8100007
Crystal structure of sodium 4-azidobenzenesulfonate, Na[N~3~C~6~H~4~SO~3~]
Biesemeier, Frank; Harms, Klaus; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 37–38; doi:

data_8100008
_publ_section_title
;
Crystal structure of sodium 4-azidobenzenesulfonate, Na[N~3~C~6~H~4~SO~3~]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              37
_journal_page_last               38
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'Na [O3 S C6 H4 N3]'
_chemical_formula_sum            'C6 H4 N3 Na O3 S'
_chemical_formula_weight         221.17
_chemical_name_common
;
Sodium p-azidobenzenesulfonate
;
_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                 93.061(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.816(1)
_cell_length_b                   8.3131(7)
_cell_length_c                   5.9366(5)
_cell_measurement_temperature    193(2)
_cell_volume                     878.0(1)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.673
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100008
Crystal structure of bis(μ~2~-aqua)diaquasodium 4-azido-benzenesulfonate monohydrate, Na(H~2~O)~4~[N~3~C~6~H~4~SO~3~] · H~2~O
Biesemeier, Frank; Harms, Klaus; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 39–40; doi:10.1524/ncrs.2004.219.14.39

data_8100009
_publ_section_title
;
Crystal structure of bis(\m~2~-aqua)diaquasodium 4-azido-benzenesulfonate 
monohydrate, Na(H~2~O)~4~[N~3~C~6~H~4~SO~3~] &#x00B7; H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              39
_journal_page_last               40
_journal_paper_doi               10.1524/ncrs.2004.219.14.39
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'Na [O3 S C6 H4 N3] (H2 O)5'
_chemical_formula_sum            'C6 H14 N3 Na O8 S'
_chemical_formula_weight         311.25
_chemical_name_common
;
Sodium p-azidobenzenesulfonate pentahydrate
;
_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                 92.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.018(1)
_cell_length_b                   27.193(5)
_cell_length_c                   7.089(1)
_cell_measurement_temperature    193(2)
_cell_volume                     1352.0(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.529
_cod_depositor_comments
;
 Changing the value of the _cell_formula_units_Z from '3' to '4' after
 consulting the original publication.

 Antanas Vaitkus,
 2017-09-10
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_units_Z    3
_cod_database_code               8100009
Crystal structure of diaqua-bis(pyridine)-μ~2~-squarato(1,3)- zinc(II), Zn(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~
Kirchmaier, Ralph; Altin, Ergün; Lentz, Axel; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 31–32; doi:

data_8100010
_publ_section_title
;
Crystal structure of diaqua-bis(pyridine)-\m~2~-squarato(1,3)-
zinc(II), Zn(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              31
_journal_page_last               32
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         '(Zn 2+), (C5 H5 N)2, (C4 O4 2-), 2(H2 O)'
_chemical_formula_structural     '[Zn (C4 O4) (C5 H5 N)2 (H2 O)2]'
_chemical_formula_sum            'C14 H14 N2 O6 Zn'
_chemical_formula_weight         371.64
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9823(11)
_cell_length_b                   12.0284(15)
_cell_length_c                   15.7210(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1509.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.635
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8100010
Crystal structure of di(1,10-phenanthroline-N,N')di[μ-(2-furancarboxylato- O,O')-μ-(2-furancarboxylato- O,O':O']di(nitrato)disamarium(III), Sm~2~(NO~3~)~2~(C~5~H~3~O~3~)~4~(C~12~H~8~N~2~)~2~
Li, Xia; Zou, Ying-Quan; Song, Hai-Bin; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 26–28; doi:

data_8100011
_publ_section_title
;
Crystal structure of di(1,10-phenanthroline-N,N')di[\m-(2-furancarboxylato-
O,O')-\m-(2-furancarboxylato- O,O':O']di(nitrato)disamarium(III), 
Sm~2~(NO~3~)~2~(C~5~H~3~O~3~)~4~(C~12~H~8~N~2~)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              26
_journal_page_last               28
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C22 H14 N3 O9 Sm'
_chemical_formula_sum            'C22 H14 N3 O9 Sm'
_chemical_formula_weight         614.71
_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                81.437(6)
_cell_angle_beta                 88.599(6)
_cell_angle_gamma                67.888(5)
_cell_formula_units_Z            2
_cell_length_a                   10.400(4)
_cell_length_b                   10.584(4)
_cell_length_c                   11.093(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1117.9(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.826
_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               8100011
Crystal structure of (2SR,1'RS)-3-(1-naphthyl)-2-(2-oxocyclopentyl)- propionic acid methyl ester, C~19~H~20~O~3~
Berndt, M.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 47–48; doi:

data_8100012
_publ_section_title
;
Crystal structure of (2SR,1'RS)-3-(1-naphthyl)-2-(2-oxocyclopentyl)-
propionic acid methyl ester, C~19~H~20~O~3~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              47
_journal_page_last               48
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C19 H20 O3'
_chemical_formula_weight         296.35
_chemical_melting_point          336.5(5)
_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                 113.451(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2143(19)
_cell_length_b                   18.470(4)
_cell_length_c                   10.194(2)
_cell_measurement_temperature    446(2)
_cell_volume                     1591.6(6)
_diffrn_ambient_temperature      446(2)
_exptl_crystal_density_diffrn    1.237
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '336-337' was changed to '336.5(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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100012
Crystal structure of (1a SR,5b RS,7a SR,10a RS,10b SR,10c RS)-1a,5b, 6,7,7a,8,9,10,10b,10c-decahydro-10a H-cyclopenta[1,2]- phenanthro [9,10-b]oxiren-10a-ol, C~17~H~20~O~2~
Berndt, M.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 49–50; doi:

data_8100013
_publ_section_title
;
Crystal structure of (1a SR,5b RS,7a SR,10a RS,10b SR,10c RS)-1a,5b,
6,7,7a,8,9,10,10b,10c-decahydro-10a H-cyclopenta[1,2]- phenanthro
[9,10-b]oxiren-10a-ol, C~17~H~20~O~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              49
_journal_page_last               50
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C34 H40 O4'
_chemical_formula_weight         512.66
_chemical_melting_point          382.5(5)
_chemical_name_common
;
(1aSR,5bRS,7aSR,10aRS,10bSR,10cRS)-1a,5b,6,7,7a,8,9,10,10b,10c-
Decahydro-10aH-cyclopenta[1,2]phenanthro[9,10-b]oxiren-10a-ol
;
_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                 98.768(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6176(11)
_cell_length_b                   27.538(5)
_cell_length_c                   14.951(3)
_cell_measurement_temperature    153
_cell_volume                     2692.7(8)
_diffrn_ambient_temperature      153
_exptl_crystal_density_diffrn    1.265
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '382-383' was changed to '382.5(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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100013