LMucko/crystallography-open-database huggingface dataset:
Siemeling, Ulrich; Rother, Dag; Bruhn, Clemens; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0436244

data_4100078
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0436244
_journal_year                    2005
_chemical_formula_moiety         'C12 H8 Au2 Cl2 Fe N2'
_chemical_formula_sum            'C12 H8 Au2 Cl2 Fe N2'
_chemical_formula_weight         700.89
_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                 94.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4800(13)
_cell_length_b                   9.2740(19)
_cell_length_c                   23.403(5)
_cell_measurement_temperature    130(2)
_cell_volume                     1402.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100078
Hulme, Ashley T.; Tocher, Derek A.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044336a

data_4100079
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044336a
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 F N2 O2'
_chemical_formula_sum            'C4 H3 F N2 O2'
_chemical_formula_weight         130.08
_chemical_name_systematic        5-fluorouracil
_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                99.119(2)
_cell_angle_beta                 100.021(3)
_cell_angle_gamma                90.017(2)
_cell_formula_units_Z            8
_cell_length_a                   8.6329(12)
_cell_length_b                   9.1560(13)
_cell_length_c                   12.5796(18)
_cell_measurement_temperature    150(2)
_cell_volume                     966.4(2)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
;
_cod_database_code               4100079
Hulme, Ashley T.; Tocher, Derek A.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044336a

data_4100080
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044336a
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 F N2 O2'
_chemical_formula_sum            'C4 H3 F N2 O2'
_chemical_formula_weight         130.08
_chemical_name_systematic
;
5-fluorouracil
;
_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                 110.336(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1540(16)
_cell_length_b                   15.001(5)
_cell_length_c                   6.654(2)
_cell_measurement_temperature    293(2)
_cell_volume                     482.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100080
Hulme, Ashley T.; Tocher, Derek A.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044336a

data_4100081
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044336a
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 F N2 O2'
_chemical_formula_sum            'C4 H3 F N2 O2'
_chemical_formula_weight         130.08
_chemical_name_systematic
;
5-fluorouracil form II
;
_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                 108.884(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0433(12)
_cell_length_b                   14.935(3)
_cell_length_c                   6.6049(15)
_cell_measurement_temperature    150(2)
_cell_volume                     470.72(19)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100081
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043415j

data_4100082
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043415j
_journal_year                    2005
_chemical_formula_moiety         'C32 H62 Li N2 O2 Pr S2 Si4 '
_chemical_formula_sum            'C32 H62 Li N2 O2 Pr S2 Si4'
_chemical_formula_weight         831.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                103.694(6)
_cell_angle_beta                 95.940(6)
_cell_angle_gamma                90.653(5)
_cell_formula_units_Z            2
_cell_length_a                   8.693(2)
_cell_length_b                   11.595(3)
_cell_length_c                   22.719(6)
_cell_measurement_temperature    293.1
_cell_volume                     2211.4(10)
_cod_original_formula_sum        'C32 H62 Li N2 O2 Pr S2 Si4 '
_cod_database_code               4100082
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043415j

data_4100083
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043415j
_journal_year                    2005
_chemical_formula_moiety         'C78 H118 Cl Li N4 Nd4 S8 Si8 '
_chemical_formula_sum            'C78 H118 Cl Li N4 Nd4 S8 Si8'
_chemical_formula_weight         2212.34
_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                 98.520(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.305(2)
_cell_length_b                   24.227(2)
_cell_length_c                   24.326(3)
_cell_measurement_temperature    193.1
_cell_volume                     10669.3(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C78 H118 Cl Li N4 Nd4 S8 Si8 '
_cod_database_code               4100083
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043415j

data_4100084
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043415j
_journal_year                    2005
_chemical_formula_moiety         'C52 H100 Cl5 Li N4 O S4 Si8 Sm4 '
_chemical_formula_sum            'C52 H100 Cl5 Li N4 O S4 Si8 Sm4'
_chemical_formula_weight         1936.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                75.817(4)
_cell_angle_beta                 83.698(5)
_cell_angle_gamma                77.496(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7062(11)
_cell_length_b                   17.0964(13)
_cell_length_c                   19.882(2)
_cell_measurement_temperature    193.1
_cell_volume                     4401.8(6)
_cod_original_formula_sum        'C52 H100 Cl5 Li N4 O S4 Si8 Sm4 '
_cod_database_code               4100084
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043415j

data_4100085
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043415j
_journal_year                    2005
_chemical_formula_moiety         'C48 H120 Cl4 Li2 N4 O6 Pr2 Si8 '
_chemical_formula_sum            'C48 H120 Cl4 Li2 N4 O6 Pr2 Si8'
_chemical_formula_weight         1511.70
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                101.450(3)
_cell_angle_beta                 106.858(2)
_cell_angle_gamma                114.631(2)
_cell_formula_units_Z            1
_cell_length_a                   12.201(3)
_cell_length_b                   13.088(3)
_cell_length_c                   15.082(3)
_cell_measurement_temperature    193.1
_cell_volume                     1948.8(8)
_cod_original_formula_sum        'C48 H120 Cl4 Li2 N4 O6 Pr2 Si8 '
_cod_database_code               4100085
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043415j

data_4100086
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043415j
_journal_year                    2005
_chemical_formula_moiety         'C40 H104 Cl4 Li2 N4 O4 Si8 Sm2 '
_chemical_formula_sum            'C40 H104 Cl4 Li2 N4 O4 Si8 Sm2'
_chemical_formula_weight         1386.46
_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                 94.190(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1658(5)
_cell_length_b                   19.8100(7)
_cell_length_c                   13.5111(5)
_cell_measurement_temperature    193.1
_cell_volume                     3514.5(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H104 Cl4 Li2 N4 O4 Si8 Sm2 '
_cod_database_code               4100086
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja048573p

data_4100087
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja048573p
_journal_year                    2005
_chemical_formula_moiety         'C64 H90 Cl Co N13 O14 P, 17(H2 O)'
_chemical_formula_sum            'C64 H124 Cl Co N13 O31 P'
_chemical_formula_weight         1697.11
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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            16
_cell_length_a                   29.486(4)
_cell_length_b                   29.833(4)
_cell_length_c                   37.579(5)
_cell_measurement_temperature    153(2)
_cell_volume                     33057(7)
_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_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4100087
Properties and Reactivity of Chlorovinylcobalamin and Vinylcobalamin and Their Implications for Vitamin B~12~-Catalyzed Reductive Dechlorination of Chlorinated Alkenes
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja048573p

data_4100088
_publ_section_title
;
Properties and Reactivity of Chlorovinylcobalamin and Vinylcobalamin
and Their Implications for Vitamin B~12~-Catalyzed Reductive
Dechlorination of Chlorinated Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja048573p
_journal_year                    2005
_chemical_formula_moiety         'C64 H91 Co N13 O14 P, 18(H2 O)'
_chemical_formula_sum            'C64 H127 Co N13 O32 P'
_chemical_formula_weight         1680.69
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   15.806(3)
_cell_length_b                   22.471(5)
_cell_length_c                   25.338(5)
_cell_measurement_temperature    163(2)
_cell_volume                     8999(3)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        22.06
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.088
_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_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4100088
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0464903

data_4100089
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0464903
_journal_year                    2005
_chemical_formula_moiety         'C9 H18 O6'
_chemical_formula_sum            'C9 H18 O6'
_chemical_formula_weight         222.23
_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                 91.77(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.788(6)
_cell_length_b                   10.664(5)
_cell_length_c                   7.894(4)
_cell_measurement_temperature    180.0(2)
_cell_volume                     1160.1(9)
_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               4100089
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0451620

data_4100090
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0451620
_journal_year                    2005
_chemical_formula_sum            'C25 H36 N14 O13 Pt S'
_chemical_formula_weight         967.83
_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                 112.987(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.838(5)
_cell_length_b                   31.965(15)
_cell_length_c                   11.817(6)
_cell_measurement_temperature    193(2)
_cell_volume                     3769(3)
_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               4100090
Duplex Promoted Platination of Adenine-N3 in the Minor Groove of DNA. Challenging a Longstanding Bioinorganic Paradigm
Barry, Colin G.; Day, Cynthia S.; Bierbach, Ulrich; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0451620

data_4100091
_publ_section_title
;
Duplex Promoted Platination of Adenine-N3 in the Minor Groove of DNA.
Challenging a Longstanding Bioinorganic Paradigm
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0451620
_journal_year                    2005
_chemical_formula_sum            'C25 H44 N14 O14 Pt S'
_chemical_formula_weight         991.89
_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                78.2440(10)
_cell_angle_beta                 82.0330(10)
_cell_angle_gamma                70.6720(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3067(8)
_cell_length_b                   13.3068(10)
_cell_length_c                   15.1285(11)
_cell_measurement_temperature    213(2)
_cell_volume                     1911.2(2)
_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               4100091
Energetics and Structural Consequences of Axial Ligand Coordination in Nonplanar Nickel Porphyrins
Song, Yujiang; Haddad, Raid E.; Jia, Song-Ling; Hok, Saphon; Olmstead, Marilyn M.; Nurco, Daniel J.; Schore, Neal E.; Zhang, Jun; Ma, Jian-Guo; Smith, Kevin M.; Gazeau, Stéphanie; Pécaut, Jacques; Marchon, Jean-Claude; Medforth, Craig J.; Shelnutt, John A.; Journal of the American Chemical Society 127 (2005) 1179–1192; doi:10.1021/ja045309n

data_4100092
_publ_section_title
;
 Energetics and Structural Consequences of Axial Ligand Coordination in
 Nonplanar Nickel Porphyrins
;
_journal_coden_ASTM              JACSAT
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1179
_journal_page_last               1192
_journal_paper_doi               10.1021/ja045309n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H52 N4 Ni'
_chemical_formula_weight         647.57
_chemical_name_common            Nickeltetra(n-pentyl)porphyrin
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.557(3)
_cell_angle_beta                 97.004(5)
_cell_angle_gamma                109.382(3)
_cell_formula_units_Z            8
_cell_length_a                   16.812(3)
_cell_length_b                   20.010(3)
_cell_length_c                   21.378(4)
_cell_measurement_temperature    90(2)
_cell_volume                     6677.7(19)
_cod_database_code               4100092
Energetics and Structural Consequences of Axial Ligand Coordination in Nonplanar Nickel Porphyrins
Song, Yujiang; Haddad, Raid E.; Jia, Song-Ling; Hok, Saphon; Olmstead, Marilyn M.; Nurco, Daniel J.; Schore, Neal E.; Zhang, Jun; Ma, Jian-Guo; Smith, Kevin M.; Gazeau, Stéphanie; Pécaut, Jacques; Marchon, Jean-Claude; Medforth, Craig J.; Shelnutt, John A.; Journal of the American Chemical Society 127 (2005) 1179–1192; doi:10.1021/ja045309n

data_4100093
_publ_section_title
;
 Energetics and Structural Consequences of Axial Ligand Coordination in
 Nonplanar Nickel Porphyrins
;
_journal_coden_ASTM              JACSAT
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1179
_journal_page_last               1192
_journal_paper_doi               10.1021/ja045309n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H52 N4 Ni'
_chemical_formula_weight         647.57
_chemical_name_common            'Ni(tetra-n-pentyl)porphyrin Polymorph II'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.965(6)
_cell_angle_beta                 81.680(6)
_cell_angle_gamma                88.189(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4141(19)
_cell_length_b                   13.293(3)
_cell_length_c                   15.281(3)
_cell_measurement_temperature    90(2)
_cell_volume                     1678.3(6)
_cod_database_code               4100093
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044542i

data_4100094
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044542i
_journal_year                    2005
_chemical_formula_sum            'C14 H16 O3'
_chemical_formula_weight         232.27
_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                 90.94
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.931(2)
_cell_length_b                   9.7700(15)
_cell_length_c                   14.931(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2177.8(6)
_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               4100094
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044542i

data_4100095
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044542i
_journal_year                    2005
_chemical_formula_sum            'C14 H16 O3'
_chemical_formula_weight         232.27
_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                   7.0339(8)
_cell_length_b                   9.7592(11)
_cell_length_c                   16.0454(19)
_cell_measurement_temperature    446(2)
_cell_volume                     1101.4(2)
_exptl_crystal_density_diffrn    1.401
_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               4100095