LMucko/crystallography-open-database huggingface dataset:
Porous Material for Aborption and Luminescent Detection of Aromatic Molecules in Water
Duan Chun-Ying; Yan Bai; Dong-Bin Dang; Guang-Jie He; Qing-Jin Meng; Yong-Gang Zhao; Chemical Communications  (2006) –; doi:10.1039/b517002h

data_7100879
_publ_section_title
;
Porous Material for Aborption and Luminescent
Detection of Aromatic Molecules in Water
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517002h
_journal_year                    2006
_chemical_formula_sum            'C92 H68 Cu6 N18 O2 S7'
_chemical_formula_weight         2063.30
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.861(3)
_cell_length_b                   19.861(3)
_cell_length_c                   17.094(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5839.8(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               7100879
Balancing supramolecular reagents for reliable formation of co-crystals
C. Aakeroy; John Desper; Benjamin M. T. Scott; Chemical Communications  (2006) –; doi:10.1039/b517118k

data_7100880
_publ_section_title
;
Balancing supramolecular reagents for reliable
formation of co-crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517118k
_journal_year                    2006
_chemical_formula_moiety
;
(C11 H11 N3 O)2 (C2 H2 O4)
;
_chemical_formula_sum            'C24 H24 N6 O6'
_chemical_formula_weight         492.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.780(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2359(8)
_cell_length_b                   49.029(9)
_cell_length_c                   5.5087(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1142.7(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.431
_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               7100880
Balancing supramolecular reagents for reliable formation of co-crystals
C. Aakeroy; John Desper; Benjamin M. T. Scott; Chemical Communications  (2006) –; doi:10.1039/b517118k

data_7100881
_publ_section_title
;
Balancing supramolecular reagents for reliable
formation of co-crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517118k
_journal_year                    2006
_chemical_formula_moiety
;
(C11 H11 N3 O)2 (C4 H6 O4)
;
_chemical_formula_sum            'C26 H28 N6 O6'
_chemical_formula_weight         520.54
_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                 96.130(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5363(9)
_cell_length_b                   7.3143(6)
_cell_length_c                   17.6580(15)
_cell_measurement_temperature    173(2)
_cell_volume                     1224.63(19)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.412
_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               7100881
Balancing supramolecular reagents for reliable formation of co-crystals
C. Aakeroy; John Desper; Benjamin M. T. Scott; Chemical Communications  (2006) –; doi:10.1039/b517118k

data_7100882
_publ_section_title
;
Balancing supramolecular reagents for reliable
formation of co-crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517118k
_journal_year                    2006
_chemical_formula_moiety
;
(C11 H11 N3 O) (C7 H6 O2)
;
_chemical_formula_sum            'C18 H17 N3 O3'
_chemical_formula_weight         323.35
_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                101.8070(10)
_cell_angle_beta                 102.1260(10)
_cell_angle_gamma                94.3700(10)
_cell_formula_units_Z            4
_cell_length_a                   9.0434(8)
_cell_length_b                   10.5552(9)
_cell_length_c                   17.4323(15)
_cell_measurement_temperature    100(2)
_cell_volume                     1580.1(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.359
_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               7100882
Balancing supramolecular reagents for reliable formation of co-crystals
C. Aakeroy; John Desper; Benjamin M. T. Scott; Chemical Communications  (2006) –; doi:10.1039/b517118k

data_7100883
_publ_section_title
;
Balancing supramolecular reagents for reliable
formation of co-crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517118k
_journal_year                    2006
_chemical_formula_moiety
;
(C11 H11 N3 O) (C7 H5 O2 F)
;
_chemical_formula_sum            'C18 H16 F N3 O3'
_chemical_formula_weight         341.34
_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                 90.541(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3453(7)
_cell_length_b                   10.8147(17)
_cell_length_c                   34.003(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1597.8(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.419
_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               7100883
A non-heme dinuclear iron(II) complex containing a single, unsupported hydroxo bridge
Pitarch Lopez, J.; Kampf, H.; Heinemann, F. W.; Prakash, R.; Grohmann, A.; Chemical Communications  (2006) –; doi:10.1039/b517635b

data_7100884
_publ_section_title
;
A non-heme dinuclear iron(II) complex containing a single, unsupported hydroxo
bridge
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517635b
_journal_year                    2006
_chemical_formula_moiety         'C17 H31 Fe N7, 2 (C F3 O3 S)'
_chemical_formula_sum            'C19 H31 F6 Fe N7 O6 S2'
_chemical_formula_weight         687.48
_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                 90.774(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1099(6)
_cell_length_b                   11.2823(9)
_cell_length_c                   24.199(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2760.0(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.654
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100884
A non-heme dinuclear iron(II) complex containing a single, unsupported hydroxo bridge
Pitarch Lopez, J.; Kampf, H.; Heinemann, F. W.; Prakash, R.; Grohmann, A.; Chemical Communications  (2006) –; doi:10.1039/b517635b

data_7100885
_publ_section_title
;
A non-heme dinuclear iron(II) complex containing a single, unsupported hydroxo
bridge
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517635b
_journal_year                    2006
_chemical_formula_moiety         'C26 H51 Fe2 N10 O, 2(Cl O4), Br'
_chemical_formula_sum            'C26 H51 Br Cl2 Fe2 N10 O9'
_chemical_formula_weight         910.28
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.094(1)
_cell_length_b                   15.094(1)
_cell_length_c                   8.1109(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1847.9(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.636
_cod_original_sg_symbol_Hall     P-42ab
_cod_database_code               7100885
A Tris-pyrazolylborate Ligand with Hemilabile O-Donor Groups. Examples of ?3, ?5, ?6 and Bridging Modes of Bonding to Li+, Na+, K+, Tl+ and Ca2+ Ions
Malcolm Chisholm; Judith C. Gallucci; Gulsah Yaman; Chemical Communications  (2006) –; doi:10.1039/b517640a

data_7100886
_publ_section_title
;
A Tris-pyrazolylborate Ligand with Hemilabile O-Donor
Groups. Examples of ?3, ?5, ?6 and Bridging Modes of Bonding
to Li+, Na+, K+, Tl+ and Ca2+ Ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517640a
_journal_year                    2006
_chemical_formula_moiety         'C56 H94 B2 K2 N14 O7'
_chemical_formula_sum            'C56 H94 B2 K2 N14 O7'
_chemical_formula_weight         1175.28
_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                75.219(4)
_cell_angle_beta                 78.293(5)
_cell_angle_gamma                63.403(5)
_cell_formula_units_Z            2
_cell_length_a                   13.163(1)
_cell_length_b                   13.629(1)
_cell_length_c                   21.637(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3338.3(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.169
_cod_database_code               7100886
; Chemical Communications  (2006) –; doi:10.1039/b517640a

data_7100887
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517640a
_journal_year                    2006
_chemical_formula_moiety         'C32 H52 B1 N8 Na1 O4'
_chemical_formula_sum            'C32 H52 B N8 Na O4'
_chemical_formula_weight         646.62
_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                 97.993(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3825(10)
_cell_length_b                   18.570(2)
_cell_length_c                   14.715(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3621.3(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.186
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100887
; Chemical Communications  (2006) –; doi:10.1039/b517640a

data_7100888
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517640a
_journal_year                    2006
_chemical_formula_moiety         'C24 H40 B1 N6 Na1 O3'
_chemical_formula_sum            'C24 H40 B N6 Na O3'
_chemical_formula_weight         494.42
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.056(2)
_cell_length_b                   22.056(2)
_cell_length_c                   22.056(2)
_cell_measurement_temperature    200(2)
_cell_volume                     10729.5(17)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.224
_cod_database_code               7100888
; Chemical Communications  (2006) –; doi:10.1039/b517640a

data_7100889
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517640a
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H40 B1 Ca1 N6 O3, I1'
_chemical_formula_sum            'C24 H40 B Ca I N6 O3'
_chemical_formula_weight         638.41
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.072(2)
_cell_length_b                   15.072(2)
_cell_length_c                   15.072(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3423.8(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.238
_cod_database_code               7100889
; Chemical Communications  (2006) –; doi:10.1039/b517640a

data_7100890
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517640a
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H40 B1 N6 O3 Tl1'
_chemical_formula_sum            'C24 H40 B N6 O3 Tl'
_chemical_formula_weight         675.8
_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_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.870(1)
_cell_length_b                   14.415(1)
_cell_length_c                   24.533(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2783.2(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.613
_cod_database_code               7100890
; Chemical Communications  (2006) –; doi:10.1039/b517640a

data_7100891
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517640a
_journal_year                    2006
_chemical_formula_moiety         'C31 H50 B Li N8 O4'
_chemical_formula_sum            'C31 H50 B Li N8 O4'
_chemical_formula_weight         616.54
_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                 103.156(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.365(2)
_cell_length_b                   14.028(2)
_cell_length_c                   22.125(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3434.8(9)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.192
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100891
Conformational isomerism in unsymmetrical [2]rotaxanes as a form of mechanical ?flip? switch
S.J. Loeb; J. Tiburcio; S.J. Vella; Chemical Communications  (2006) –; doi:10.1039/b517642e

data_7100892
_publ_section_title
;
Conformational isomerism in unsymmetrical [2]rotaxanes
as a form of mechanical ?flip? switch
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517642e
_journal_year                    2006
_chemical_formula_sum            'C58 H96 Cl4 N3 Na O21'
_chemical_formula_weight         1336.17
_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                107.950(2)
_cell_angle_beta                 99.351(2)
_cell_angle_gamma                108.111(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0582(10)
_cell_length_b                   16.6298(14)
_cell_length_c                   19.1898(16)
_cell_measurement_temperature    173(2)
_cell_volume                     3334.4(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.331
_cod_database_code               7100892
Cationic phosphorus/carbon/pnictogen cages isolobal to [C5R5]+
C. Russell; Cheryl Fish; Michael Green; John C. Jeffery; Richard J. Kilby; Jason Martin Lynam; J. McGrady; Dimitrios Pantazis; Charlotte E. Willans; Chemical Communications  (2006) –; doi:10.1039/b517710c

data_7100893
_publ_section_title
;
Cationic phosphorus/carbon/pnictogen cages isolobal to
[C5R5]+
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517710c
_journal_year                    2006
_chemical_formula_sum            'C10 H18 Al Cl4 P2 Sb'
_chemical_formula_weight         490.71
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.6970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1431(4)
_cell_length_b                   9.8320(5)
_cell_length_c                   11.0710(5)
_cell_measurement_temperature    173(2)
_cell_volume                     918.15(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.775
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7100893
Cationic phosphorus/carbon/pnictogen cages isolobal to [C5R5]+
C. Russell; Cheryl Fish; Michael Green; John C. Jeffery; Richard J. Kilby; Jason Martin Lynam; J. McGrady; Dimitrios Pantazis; Charlotte E. Willans; Chemical Communications  (2006) –; doi:10.1039/b517710c

data_7100894
_publ_section_title
;
Cationic phosphorus/carbon/pnictogen cages isolobal to
[C5R5]+
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517710c
_journal_year                    2006
_chemical_formula_sum            'C10 H18 Al As Cl4 P2'
_chemical_formula_weight         443.88
_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                 101.2530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1632(8)
_cell_length_b                   9.6826(4)
_cell_length_c                   20.9520(9)
_cell_measurement_temperature    173(2)
_cell_volume                     3812.9(3)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.547
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100894
First X-ray Crystal Structures of 10π- and 14π-electron Pyrido-annelated N- heterocyclic Carbenes
M. Nonnenmacher; D. Kunz; F. Rominger; T. Oeser; Chemical Communications  (2006) –; doi:10.1039/b517816a

data_7100895
_publ_section_title
;
First X-ray Crystal Structures of 10\p- and 14\p-electron Pyrido-annelated N-
heterocyclic Carbenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517816a
_journal_year                    2006
_chemical_formula_sum            'C19 H24 N2'
_chemical_formula_weight         280.40
_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                90.0
_cell_angle_beta                 97.78(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.052(7)
_cell_length_b                   11.180(6)
_cell_length_c                   11.965(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1597.2(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.166
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100895