LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 1,5-bis(2-methoxyphenyl)-1,4-pentadien-3-one, C~19~H~18~O~3~
Zhou, Hongping; Lai, Chunqiu; Montes, Ingrid; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 53–54; doi:

data_8101421
_publ_section_title
;
Crystal structure of 1,5-bis(2-methoxyphenyl)-1,4-pentadien-3-one, 
C~19~H~18~O~3~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              53
_journal_page_last               54
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C19 H18 O3 '
_chemical_formula_sum            'C19 H18 O3'
_chemical_formula_weight         294.35
_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
_cell_angle_beta                 104.607(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.541(3)
_cell_length_b                   7.2661(8)
_cell_length_c                   16.032(2)
_cell_measurement_temperature    298.2
_cell_volume                     3217.2(5)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.215
_refine_ls_R_factor_obs          0.0570
_refine_ls_wR_factor_obs         0.0708
_cod_depositor_comments
;

    Replacing symmetry operators
        '+x,  +y,  +z'
        '-x,  +y,  -z'
        '-x,  -y,  -z'
        '+x,  -y,  +z'
    with
        '-x+1/2,-y+1/2,-z'
        '-x+1/2,y+1/2,-z+1/2'
        'x+1/2,-y+1/2,z+1/2'
        'x+1/2,y+1/2,z'
    because:

    a) Updated list of symmetry operators constitute full set of
       operators of 'C 1 2/c 1' symmetry space group;

    b) Large crystal voids (up to 6.57 angstroms in diameter) have
       disappeared.

    Andrius Merkys
    2014-07-18

;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C19 H18 O3 '
_cod_database_code               8101421
Crystal structure of sodium calcium cyclo-tetraarsenate(V), CaNa~2~As~4~O~12~
Graia, Mohsen; Driss, Ahmed; Jouini, Tahar; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 1–2; doi:

data_8101422
_publ_section_title
;
Crystal structure of sodium calcium cyclo-tetraarsenate(V), CaNa~2~As~4~O~12~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_page_last               2
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'As4 Ca Na2 O12'
_chemical_formula_structural     'Ca Na2 As4 O12'
_chemical_formula_sum            'As4 Ca Na2 O12'
_chemical_formula_weight         577.74
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.936(2)
_cell_length_b                   9.936(2)
_cell_length_c                   5.1632(6)
_cell_measurement_temperature    293(2)
_cell_volume                     509.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.764
_refine_ls_R_factor_obs          0.0257
_refine_ls_wR_factor_obs         0.0496
_cod_original_sg_symbol_Hall     'P 4 2 -1ab'
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               8101422
Crystal structure of pentazirconium tetratelluride, Zr~5~Te~4~
Örlygsson, Gissur; Harbrecht, Bernd; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 5–6; doi:

data_8101423
_publ_section_title
;
Crystal structure of pentazirconium tetratelluride, Zr~5~Te~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              5
_journal_page_last               6
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'Te4 Zr5'
_chemical_formula_weight         966.52
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7656(12)
_cell_length_b                   10.7656(12)
_cell_length_c                   3.8420(5)
_cell_measurement_temperature    293(2)
_cell_volume                     445.28(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.209
_refine_ls_R_factor_obs          0.0151
_refine_ls_wR_factor_obs         0.0346
_cod_database_code               8101423
Crystal structure of 2-(bromomethyl)-spiro[2,3-dihydro-5-methoxybenzofuran- 3,1'(4',4'-ethylendioxy)cyclohexane], C~17~H~21~BrO~4~
Yates, Matthew H.; Ciufoloni, Marco A.; Bavoux, C.; Perrin, M.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 55–56; doi:

data_8101424
_publ_section_title
;
Crystal structure of 2-(bromomethyl)-spiro[2,3-dihydro-5-methoxybenzofuran-
3,1'(4',4'-ethylendioxy)cyclohexane], C~17~H~21~BrO~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               56
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C17 H21 Br O4'
_chemical_formula_weight         369.26
_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                 93.651(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   6.640(1)
_cell_length_b                   17.034(1)
_cell_length_c                   14.168(1)
_cell_measurement_temperature    293
_cell_volume                     1599.2(4)
_exptl_crystal_density_diffrn    1.53
_refine_ls_R_factor_obs          0.0480
_refine_ls_wR_factor_obs         0.1368
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H21 Br1 O4'
_cod_database_code               8101424
Redetermination of the crystal structure of oxovanadium(IV)hydrogen phosphate tetrahydrate, VOHPO~4~ · 4H~2~O
Fratzky, Dietmar; Worzala, Horst; Goetze, Thomas; Meisel, Manfred; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 9–10; doi:

data_8101425
_publ_section_title
;
Redetermination of the crystal structure of oxovanadium(IV)hydrogen 
phosphate tetrahydrate, VOHPO~4~ &#x00B7; 4H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_page_last               10
_journal_volume                  214
_journal_year                    1999
_chemical_formula_analytical     (VOHPO4)4H2O
_chemical_formula_moiety         'VO2+ (HPO4)2- 4H2O '
_chemical_formula_structural     '(V O H P O4) 4H2 O'
_chemical_formula_sum            'H9 O9 P V'
_chemical_formula_weight         234.97
_chemical_name_common
;
oxovanadium(IV)hydrogen phosphate tetrahydrate
;
_chemical_temperature_decomposition 393.15
_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                91.25(3)
_cell_angle_beta                 103.65(3)
_cell_angle_gamma                108.93(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3850(10)
_cell_length_b                   8.925(2)
_cell_length_c                   13.450(3)
_cell_measurement_temperature    293(2)
_cell_volume                     700.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.554
_refine_ls_R_factor_obs          0.0337
_refine_ls_wR_factor_obs         0.0976
_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 'decomp. 120\%C'. The value 'decomp. 120\%C' was changed to
'393.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101425
Crystal structure of bis[N,O-1-isoquinolinecarboxylato]copper(II), C~20~H~12~CuN~2~O~4~
Pardo, Olivier; Tomas, Alain; Viossat, Bernard; Bachet, Bernard; Nguyen-Huy, Dung; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 61–62; doi:

data_8101426
_publ_section_title
;
Crystal structure of bis[N,O-1-isoquinolinecarboxylato]copper(II), 
C~20~H~12~CuN~2~O~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C20 H12 Cu N2 O4'
_chemical_formula_weight         407.86
_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(0)
_cell_angle_beta                 97.86(2)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            8
_cell_length_a                   9.637(3)
_cell_length_b                   13.453(4)
_cell_length_c                   25.163(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3231.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      1.63
_refine_ls_R_factor_obs          0.0641
_refine_ls_wR_factor_obs         0.1986
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101426
Crystal structure of 1,4:5,8-dimethano-1,1a,4,4a,5,5a,8,8a-octahydro- anthracene-9,10-dione, C~16~H~16~O~2~
Güneş, Bilal; Soylu, Hüseyin; Özbey, Süheyla; Aydın, Ali; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 29–30; doi:

data_8101427
_publ_section_title
;
Crystal structure of 1,4:5,8-dimethano-1,1a,4,4a,5,5a,8,8a-octahydro-
anthracene-9,10-dione, C~16~H~16~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                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H16 O2'
_chemical_formula_weight         240.29
_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                 110.609(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0005(7)
_cell_length_b                   6.2388(9)
_cell_length_c                   16.9734(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1189.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.342
_refine_ls_R_factor_obs          0.0474
_refine_ls_wR_factor_obs         0.1084
_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/n'
_cod_database_code               8101427
Crystal structure of sodium phenolate–acetonitrile (1/1), NaOC~6~H~5~ · CH~3~CN
Czado, Wolfgang; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 63–64; doi:

data_8101428
_publ_section_title
;
Crystal structure of sodium phenolate--acetonitrile (1/1), NaOC~6~H~5~ 
&#x00B7; CH~3~CN
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              63
_journal_page_last               64
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'Na O C6 H5 \\cdot C H3 C N'
_chemical_formula_structural     'Na O C6 H5 \\cdot C H3 C N'
_chemical_formula_sum            'C8 H8 N Na O'
_chemical_formula_weight         157.14
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.024(5)
_cell_length_b                   14.024(5)
_cell_length_c                   16.785(5)
_cell_measurement_temperature    193(2)
_cell_volume                     3301(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.264
_refine_ls_R_factor_obs          0.0509
_refine_ls_wR_factor_obs         0.0768
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8101428
Crystal structure of bis(rubidium) hydrogen nitrilotriacetate dihydrate, Rb~2~(NH(CH~2~COO)~3~) · 2H~2~O
Schreuer, Jürgen; Haussühl, Eiken; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 69–70; doi:

data_8101429
_publ_section_title
;
Crystal structure of bis(rubidium) hydrogen nitrilotriacetate dihydrate, 
Rb~2~(NH(CH~2~COO)~3~) &#x00B7; 2H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_page_last               70
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C6 H11 N O8 Rb2'
_chemical_formula_structural     'Rb2 (N H(C H2 C O O)3) (H2O)2'
_chemical_formula_sum            'C6 H11 N O8 Rb2'
_chemical_formula_weight         396.10
_chemical_name_common
'bis(rubidium)hydrogen nitrilotriacetate dihydrate'
_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                 100.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.740(3)
_cell_length_b                   16.151(8)
_cell_length_c                   13.290(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1210.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.173
_refine_ls_R_factor_obs          0.0286
_refine_ls_wR_factor_obs         0.0565
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101429
Crystal structure of dinickel undecatantalum octaselenide, Ni~2~Ta~11~Se~8~
Conrad, M.; Harbrecht, B.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 7–8; doi:

data_8101430
_publ_section_title
;
Crystal structure of dinickel undecatantalum octaselenide, Ni~2~Ta~11~Se~8~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              7
_journal_page_last               8
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'Ni2 Se8 Ta11'
_chemical_formula_weight         2739.55
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.941(2)
_cell_length_b                   19.505(5)
_cell_length_c                   3.392(1)
_cell_measurement_temperature    293(2)
_cell_volume                     790.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    11.514
_refine_ls_R_factor_obs          0.034
_refine_ls_wR_factor_obs         0.059
_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_original_formula_sum        'Ni2 Ta11 Se8'
_cod_database_code               8101430
Crystal structure of 4,5-dichloro-1,2,3-dithiazolium chloride, [C~2~NS~2~Cl~2~]Cl
Rabe, Susanne; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 68–68; doi:10.1515/ncrs-1999-0137

data_8101431
_publ_section_title
;
 Crystal structure of 4,5-dichloro-1,2,3-dithiazolium chloride,
 [C~2~NS~2~Cl~2~]Cl
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              68
_journal_page_last               68
_journal_paper_doi               10.1515/ncrs-1999-0137
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '[C~2~ N S~2~ Cl~2~]^+^Cl^-^'
_chemical_formula_structural     '[C~2~ N S~2~ Cl~2~]^+^Cl^-^'
_chemical_formula_sum            'C2 Cl3 N S2'
_chemical_formula_weight         208.50
_chemical_name_systematic        4,5-dichloro-1,2,3-dithiazolium
_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
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9528(8)
_cell_length_b                   10.224(3)
_cell_length_c                   10.975(3)
_cell_measurement_temperature    193(2)
_cell_volume                     667.7(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.074
_refine_ls_R_factor_obs          0.0244
_refine_ls_wR_factor_obs         0.0601
_cod_depositor_comments
;
 Updating bibliography and adding the _chemical_name_systematic data item.

 Antanas Vaitkus,
 2018-08-30

 Correcting the x coordinate of atom 'C5' by changing it from '0.2979(6)'
 to '0.1979(6)'. The change resulted in the molecule regaining proper bond
 lengths as described in the original CIF file. It should be noted that
 the original publication contains the same erroneous coordinates.

 Antanas Vaitkus,
 2018-08-30
;
_cod_database_code               8101431
Crystal structure of tetrakis(triphenylphosphine oxide)lithium bromide‒ acetonitrile (1/1), Li(OP(C~6~H~5~)~3~)~4~Br · CH~3~CN
Czado, Wolfgang; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 65–67; doi:

data_8101432
_publ_section_title
;
Crystal structure of tetrakis(triphenylphosphine oxide)lithium bromide--
acetonitrile (1/1), Li(OP(C~6~H~5~)~3~)~4~Br &#x00B7; CH~3~CN
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               67
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'Li(OP(C~6~H~5~)~3~)~4~Br\\cdot CH~3~CN'
_chemical_formula_structural     'Li(OP(C~6~H~5~)~3~)~4~Br\\cdot CH~3~CN'
_chemical_formula_sum            'C74 H63 Br Li N O4 P4'
_chemical_formula_weight         1240.98
_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                 91.337(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5760(14)
_cell_length_b                   23.581(5)
_cell_length_c                   23.230(4)
_cell_measurement_temperature    193(2)
_cell_volume                     6339.6(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.300
_refine_ls_R_factor_obs          0.0544
_refine_ls_wR_factor_obs         0.1168
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101432
Crystal structure of a new calix[4]arene-crown including a diphenylenespacer, C~68~H~68~O~12~ · 2CH~3~COCH~3~
Thuéry, Pierre; Nierlich, Martine; Asfari, Zouhair; Vicens, Jacques; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 129–131; doi:

data_8101433
_publ_section_title
;Crystal structure of a new calix[4]arene-crown including a diphenylenespacer,
 C~68~H~68~O~12~ &#x00B7; 2CH~3~COCH~3~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              129
_journal_page_last               131
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C68 H68 O12, C6 H12 O2'
_chemical_formula_structural     'C68 H68 O12, C6 H12 O2'
_chemical_formula_sum            'C74 H80 O14'
_chemical_formula_weight         1193.38
_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                102.612(1)
_cell_angle_beta                 99.963(1)
_cell_angle_gamma                98.882(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2616(8)
_cell_length_b                   14.652(2)
_cell_length_c                   21.824(3)
_cell_measurement_temperature    123(2)
_cell_volume                     3090(1)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.283
_refine_diff_density_rms         0.087
_refine_ls_R_factor_obs          0.0913
_refine_ls_wR_factor_obs         0.2227
_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               8101433