LMucko/crystallography-open-database huggingface dataset:
Influencing The Nuclearity and Constitution of Heterometallic Rings Via Templates
R. Winpenny; Andrei S. Batsanov; Finn Krebs Larsen; Chris Muryn; Jacob Overgaard; S.J. Teat; Grigore A. Timco; Chemical Communications  (2005) –; doi:10.1039/b504912a

data_7100112
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C89 H159 Cr6 F8 N4 Ni2 O32'
_chemical_formula_weight         2378.62
_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                 111.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9758(6)
_cell_length_b                   16.6444(5)
_cell_length_c                   31.0706(9)
_cell_measurement_temperature    100(2)
_cell_volume                     12046.3(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.335
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100112
C. Gorbitz; M. Nilsen; K. Szeto; L.W. Tangen; Chemical Communications  (2005) –; doi:10.1039/b504976h

data_7100113
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504976h
_journal_year                    2005
_chemical_formula_sum            'C9.17 H18.26 N2.08 O4'
_chemical_formula_weight         221.45
_chemical_name_common            'L-Leucyl-L-serine acetonitrile solvate'
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.1402(3)
_cell_length_b                   18.1402(3)
_cell_length_c                   6.1582(2)
_cell_measurement_temperature    105(2)
_cell_volume                     1754.96(7)
_diffrn_ambient_temperature      105(2)
_exptl_crystal_density_diffrn    1.257
_cod_database_code               7100113
C. Gorbitz; M. Nilsen; K. Szeto; L.W. Tangen; Chemical Communications  (2005) –; doi:10.1039/b504976h

data_7100114
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504976h
_journal_year                    2005
_chemical_absolute_configuration 'known for the purchased material'
_chemical_formula_sum            'C9 H18 N2 O4'
_chemical_formula_weight         218.25
_chemical_name_common            L-Leucyl-L-serine
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.1253(3)
_cell_length_b                   18.1253(3)
_cell_length_c                   6.1497(2)
_cell_measurement_temperature    105(2)
_cell_volume                     1749.66(7)
_diffrn_ambient_temperature      105(2)
_exptl_crystal_density_diffrn    1.243
_cod_database_code               7100114
C. Gorbitz; M. Nilsen; K. Szeto; L.W. Tangen; Chemical Communications  (2005) –; doi:10.1039/b504976h

data_7100115
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504976h
_journal_year                    2005
_chemical_absolute_configuration 'from Flack parameter'
_chemical_formula_sum            'C9 H18 I0.07 N2 O4'
_chemical_formula_weight         226.88
_chemical_name_common            'L-Leucyl-L-serine iodine complex'
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.1470(3)
_cell_length_b                   18.1470(3)
_cell_length_c                   6.1536(2)
_cell_measurement_temperature    105(2)
_cell_volume                     1754.97(7)
_diffrn_ambient_temperature      105(2)
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      1.299
_cod_database_code               7100115
New synthesis of (Z,E)-2,7-bis(4-cyanobenzylidene)cycloheptan-1-one under stereospecific constraints induced by host-guest interactions
Arnaud Grandeury; Samuel Petit; Servane Coste; Gerard Coquerel; Cecile Perrio; Geraldine Gouhier; Chemical Communications  (2005) –; doi:10.1039/b504989j

data_7100116
_publ_section_title
;
New synthesis of  (Z,E)-2,7-bis(4-cyanobenzylidene)cycloheptan-1-one
under stereospecific constraints induced by host-guest interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504989j
_journal_year                    2005
_chemical_formula_moiety         'C72 H128 O40, C15 H15 N O'
_chemical_formula_sum            'C87 H143 N O41'
_chemical_formula_weight         1859.02
_chemical_name_common
;
2-(4-cyanobenzyliden)-cycloheptan-1-one / permethylated-gamma-
cyclodextrin
;
_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                   10.8191(7)
_cell_length_b                   29.4126(19)
_cell_length_c                   31.945(2)
_cell_measurement_temperature    296(2)
_cell_volume                     10165.6(11)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.215
_cod_database_code               7100116
Analysis of Key Steps in the Catalytic Cross-Coupling of Alkyl Electrophiles Under Negishi-like Conditions
David Vicic; Thomas J. Anderson; Gavin D. Jones; Chris McFarland; Chemical Communications  (2005) –; doi:10.1039/b504996b

data_7100117
_publ_section_title
;
Analysis of Key Steps in the Catalytic Cross-Coupling
of Alkyl Electrophiles Under Negishi-like Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504996b
_journal_year                    2005
_chemical_formula_sum            'C37 H50 Cl4 I N3 Ni'
_chemical_formula_weight         864.21
_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                 104.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.78(2)
_cell_length_b                   17.04(2)
_cell_length_c                   19.13(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4028(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.425
_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               7100117
Analysis of Key Steps in the Catalytic Cross-Coupling of Alkyl Electrophiles Under Negishi-like Conditions
David Vicic; Thomas J. Anderson; Gavin D. Jones; Chris McFarland; Chemical Communications  (2005) –; doi:10.1039/b504996b

data_7100118
_publ_section_title
;
Analysis of Key Steps in the Catalytic Cross-Coupling
of Alkyl Electrophiles Under Negishi-like Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504996b
_journal_year                    2005
_chemical_formula_sum            'C28 H38 N3 Ni'
_chemical_formula_weight         475.32
_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                 105.977(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.890(10)
_cell_length_b                   10.947(17)
_cell_length_c                   20.178(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2525(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.250
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100118
Directional Control of pi Stacked Building Blocks for Crystal Engineering: the 1,8-Naphthalimide Synthon
Reger, Daniel L.; Elgin, J. Derek; Semeniuc, Radu F.; Pellechia, Perry J.; Smith, Mark D.; Chemical Communications  (2005) –; doi:10.1039/b504998a

data_7100119
_publ_section_title
;
Directional Control of pi Stacked Building Blocks for
Crystal Engineering: the 1,8-Naphthalimide Synthon
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504998a
_journal_year                    2005
_chemical_formula_moiety         'C23 H15 Br N5 O5 Re, C2 D6 O S'
_chemical_formula_sum            'C25 H15 Br D6 N5 O6 Re S'
_chemical_formula_weight         791.67
_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                73.9250(10)
_cell_angle_beta                 75.0370(10)
_cell_angle_gamma                83.6960(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6135(5)
_cell_length_b                   10.6869(6)
_cell_length_c                   15.7050(10)
_cell_measurement_temperature    150(1)
_cell_volume                     1340.90(14)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.961
_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               7100119
Directional Control of pi Stacked Building Blocks for Crystal Engineering: the 1,8-Naphthalimide Synthon
Reger, Daniel L.; Elgin, J. Derek; Semeniuc, Radu F.; Pellechia, Perry J.; Smith, Mark D.; Chemical Communications  (2005) –; doi:10.1039/b504998a

data_7100120
_publ_section_title
;
Directional Control of pi Stacked Building Blocks for
Crystal Engineering: the 1,8-Naphthalimide Synthon
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504998a
_journal_year                    2005
_chemical_formula_moiety         'C27 H23 Br N5 O5 Re, C3 H6 O'
_chemical_formula_sum            'C30 H29 Br N5 O6 Re'
_chemical_formula_weight         821.69
_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                67.1620(10)
_cell_angle_beta                 89.5790(10)
_cell_angle_gamma                82.3020(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8427(5)
_cell_length_b                   13.4707(8)
_cell_length_c                   13.9727(8)
_cell_measurement_temperature    150(1)
_cell_volume                     1518.27(15)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.797
_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               7100120
Route to Multicluster Containing Ancillary ortho-Carborane-1,2-Dithiolato Ligands
Guo-Xin Jin; Chun-Xia Ren; Jianqiang Wang; Chemical Communications  (2005) –; doi:10.1039/b505041c

data_7100121
_publ_section_title
;
Route to Multicluster Containing Ancillary
ortho-Carborane-1,2-Dithiolato Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505041c
_journal_year                    2005
_chemical_formula_sum            'C48 H57 Cl6 Ir3 N6'
_chemical_formula_weight         1507.30
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.096(7)
_cell_length_b                   24.096(7)
_cell_length_c                   7.479(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3761(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.997
_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_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               7100121
Route to Multicluster Containing Ancillary ortho-Carborane-1,2-Dithiolato Ligands
Guo-Xin Jin; Chun-Xia Ren; Jianqiang Wang; Chemical Communications  (2005) –; doi:10.1039/b505041c

data_7100122
_publ_section_title
;
Route to Multicluster Containing Ancillary
ortho-Carborane-1,2-Dithiolato Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505041c
_journal_year                    2005
_chemical_formula_sum            'C54 H87 B30 Ir3 N6 S6'
_chemical_formula_weight         1913.56
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.258(6)
_cell_length_b                   35.258(6)
_cell_length_c                   16.150(4)
_cell_measurement_temperature    293(2)
_cell_volume                     20076(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.266
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 42/n c m'
_cod_database_code               7100122
Route to Multicluster Containing Ancillary ortho-Carborane-1,2-Dithiolato Ligands
Guo-Xin Jin; Chun-Xia Ren; Jianqiang Wang; Chemical Communications  (2005) –; doi:10.1039/b505041c

data_7100123
_publ_section_title
;
Route to Multicluster Containing Ancillary
ortho-Carborane-1,2-Dithiolato Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505041c
_journal_year                    2005
_chemical_formula_sum            'C36 H62 B20 Cl4 Ir2 N2 S4'
_chemical_formula_weight         1393.52
_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                101.052(2)
_cell_angle_beta                 109.107(3)
_cell_angle_gamma                94.826(3)
_cell_formula_units_Z            1
_cell_length_a                   10.223(2)
_cell_length_b                   11.336(2)
_cell_length_c                   13.688(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1452.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.593
_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               7100123
; Chemical Communications  (2005) –; doi:10.1039/b505092h

data_7100124
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505092h
_journal_year                    2005
_chemical_formula_moiety         'C45 H41 Mn2 N6 O4, Cl O4'
_chemical_formula_sum            'C45 H41 Cl Mn2 N6 O8'
_chemical_formula_weight         939.18
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.157(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.226(2)
_cell_length_b                   12.924(2)
_cell_length_c                   10.944(2)
_cell_measurement_temperature    130
_cell_volume                     2153.6(6)
_diffrn_ambient_temperature      130
_exptl_crystal_density_diffrn    1.448
_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      'C 2'
_cod_database_code               7100124
Solvent-Free Methylthiomethyllithium [LiCH2SMe] : Solid State Structure and Thermal Decomposition.
Matthias Wagner; Edith Alig; Robert E. Dinnebier; Hans-Wolfram Lerner; Kai Ruth; Ingebororg Sanger; S. Tonnes; Chemical Communications  (2005) –; doi:10.1039/b505096k

data_7100125
_publ_section_title
;
Solvent-Free Methylthiomethyllithium [LiCH2SMe] :
Solid State Structure and Thermal Decomposition.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505096k
_journal_year                    2005
_chemical_formula_structural     LiCH2SCH3
_chemical_formula_sum            'C2 H5 Li S'
_chemical_formula_weight         68.06
_chemical_name_common            Methylthiomethyllithium
_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                 100.3750(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.32854(34)
_cell_length_b                   5.03756(13)
_cell_length_c                   9.82453(23)
_cell_volume                     405.454(30)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (70 times).

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               7100125
Intramolecular Charge-Transfer Fluorescence of 1-Phenylbicyclo[2.2.2]octasilane
Mitsuo Kira; Natsuki Hamada; Chizuko Kabuto; Wataru Setaka; Chemical Communications  (2005) –; doi:10.1039/b505109f

data_7100126
_publ_section_title
;
Intramolecular Charge-Transfer Fluorescence of
1-Phenylbicyclo[2.2.2]octasilane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505109f
_journal_year                    2005
_chemical_formula_sum            'C19 H44 Si8'
_chemical_formula_weight         497.26
_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                 92.026(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9526(5)
_cell_length_b                   16.4089(9)
_cell_length_c                   18.5655(11)
_cell_measurement_temperature    173(2)
_cell_volume                     3030.1(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.090
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100126
Intramolecular Charge-Transfer Fluorescence of 1-Phenylbicyclo[2.2.2]octasilane
Mitsuo Kira; Natsuki Hamada; Chizuko Kabuto; Wataru Setaka; Chemical Communications  (2005) –; doi:10.1039/b505197e

data_7100127
_publ_section_title
;
Intramolecular Charge-Transfer Fluorescence of
1-Phenylbicyclo[2.2.2]octasilane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505197e
_journal_year                    2005
_chemical_formula_sum            'C14 H16 N2 O4 S'
_chemical_formula_weight         308.35
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.7121(7)
_cell_length_b                   10.7290(9)
_cell_length_c                   17.409(1)
_cell_measurement_temperature    173(2)
_cell_volume                     1440.5(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.422
_cod_database_code               7100127