LMucko/crystallography-open-database huggingface dataset:
; Chemical Communications  (2006) –; doi:10.1039/b515009d

data_7100802
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515009d
_journal_year                    2006
_chemical_formula_sum            'C42 H46 N2 O6'
_chemical_formula_weight         674.81
_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                   9.6692(5)
_cell_length_b                   18.7489(11)
_cell_length_c                   19.8331(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3595.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.247
_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               7100802
; Chemical Communications  (2006) –; doi:10.1039/b515009d

data_7100803
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515009d
_journal_year                    2006
_chemical_formula_sum            'C86 H96 N4 O12'
_chemical_formula_weight         1377.67
_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                   9.5777(6)
_cell_length_b                   27.1971(17)
_cell_length_c                   28.9068(17)
_cell_measurement_temperature    100(2)
_cell_volume                     7529.8(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.215
_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               7100803
Pyrogallarenes as alkali metal receptors: The role of cation-pi interactions for complexation
M. Nissinen; A. Ahman; Chemical Communications  (2006) –; doi:10.1039/b515143k

data_7100804
_publ_section_title
;
Pyrogallarenes as alkali metal receptors:
The role of cation-pi interactions for complexation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515143k
_journal_year                    2006
_chemical_formula_moiety         '(C32 H32 O12),Br, K, 5(C H4 O)'
_chemical_formula_sum            'C37 H52 Br K O17'
_chemical_formula_weight         887.80
_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                 93.276(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1714(6)
_cell_length_b                   16.3264(8)
_cell_length_c                   18.3847(8)
_cell_measurement_temperature    173.0(1)
_cell_volume                     3947.0(3)
_diffrn_ambient_temperature      173.0(1)
_exptl_crystal_density_diffrn    1.494
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100804
Pyrogallarenes as alkali metal receptors: The role of cation-pi interactions for complexation
M. Nissinen; A. Ahman; Chemical Communications  (2006) –; doi:10.1039/b515143k

data_7100805
_publ_section_title
;
Pyrogallarenes as alkali metal receptors:
The role of cation-pi interactions for complexation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515143k
_journal_year                    2006
_chemical_formula_moiety         '(C32 H32 O12), Rb, 2.5(C H4 O), Cl, 0.5(O)'
_chemical_formula_sum            'C34.5 H42 Cl O15 Rb'
_chemical_formula_weight         817.60
_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                 94.206(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2378(2)
_cell_length_b                   22.9315(5)
_cell_length_c                   17.3511(3)
_cell_measurement_temperature    173.0(1)
_cell_volume                     3665.70(13)
_diffrn_ambient_temperature      173.0(1)
_exptl_crystal_density_diffrn    1.481
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34.50 H42 Cl O15 Rb'
_cod_database_code               7100805
Pyrogallarenes as alkali metal receptors: The role of cation-pi interactions for complexation
M. Nissinen; A. Ahman; Chemical Communications  (2006) –; doi:10.1039/b515143k

data_7100806
_publ_section_title
;
Pyrogallarenes as alkali metal receptors:
The role of cation-pi interactions for complexation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515143k
_journal_year                    2006
_chemical_formula_moiety         '(C32 H32 O12), Cs, Br, 2.5(C H4 O), 0.75(O)'
_chemical_formula_sum            'C34.5 H42 Br Cs O15.25'
_chemical_formula_weight         913.50
_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                 93.7670(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.34140(10)
_cell_length_b                   23.2823(4)
_cell_length_c                   17.4432(3)
_cell_measurement_temperature    173.0(1)
_cell_volume                     3785.51(10)
_diffrn_ambient_temperature      173.0(1)
_exptl_crystal_density_diffrn    1.603
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34.50 H42 Br Cs O15.25'
_cod_database_code               7100806
Pyrogallarenes as alkali metal receptors: The role of cation-pi interactions for complexation
M. Nissinen; A. Ahman; Chemical Communications  (2006) –; doi:10.1039/b515143k

data_7100807
_publ_section_title
;
Pyrogallarenes as alkali metal receptors:
The role of cation-pi interactions for complexation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515143k
_journal_year                    2006
_chemical_formula_moiety         'C32 H32 O8, 3(C H4 O), 5(O)'
_chemical_formula_sum            'C35 H44 O16'
_chemical_formula_weight         720.70
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4761(3)
_cell_length_b                   16.4356(4)
_cell_length_c                   20.9672(5)
_cell_measurement_temperature    173.0(1)
_cell_volume                     3610.15(16)
_diffrn_ambient_temperature      173.0(1)
_exptl_crystal_density_diffrn    1.326
_cod_database_code               7100807
A Doubly Folded Spacer in a Self-Assembled Hybrid Material
Bernard Jousseaume; Hassan Allouchi; Monique Biesemans; Hicham Elhamzaoui; Thierry Toupance; R. Willem; Cecile Zakri; Chemical Communications  (2006) –; doi:10.1039/b515260g

data_7100808
_publ_section_title
;
A Doubly Folded Spacer in a Self-Assembled Hybrid Material
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515260g
_journal_year                    2006
_chemical_formula_moiety         'C11 H14 Cl3 O Sn'
_chemical_formula_sum            'C22 H28 Cl6 O2 Sn2'
_chemical_formula_weight         774.57
_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                101.473(1)
_cell_angle_beta                 91.444(1)
_cell_angle_gamma                105.224(1)
_cell_formula_units_Z            1
_cell_length_a                   7.0738(2)
_cell_length_b                   7.4590(2)
_cell_length_c                   14.2470(6)
_cell_measurement_temperature    150(2)
_cell_volume                     708.46(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.815
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
;
_cod_database_code               7100808
A Doubly Folded Spacer in a Self-Assembled Hybrid Material
Bernard Jousseaume; Hassan Allouchi; Monique Biesemans; Hicham Elhamzaoui; Thierry Toupance; R. Willem; Cecile Zakri; Chemical Communications  (2006) –; doi:10.1039/b515260g

data_7100809
_publ_section_title
;
A Doubly Folded Spacer in a Self-Assembled Hybrid Material
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515260g
_journal_year                    2006
_chemical_formula_sum            'C10 H12 Cl3 Sn'
_chemical_formula_weight         357.24
_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                90.05(4)
_cell_angle_beta                 89.12(5)
_cell_angle_gamma                81.93(5)
_cell_formula_units_Z            2
_cell_length_a                   6.665(3)
_cell_length_b                   8.907(11)
_cell_length_c                   10.679(8)
_cell_measurement_temperature    293(2)
_cell_volume                     627.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.890
_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               7100809
A unique example of a high symmetry three- and four-connected hydrogen bonded 3D-network
Ohrstrom, Lars; Abu-Youssef, Morsy A.M.; Langer, Vratislav; Chemical Communications  (2006) –; doi:10.1039/b515399a

data_7100810
_publ_section_title
;
A unique example of a high symmetry three- and
four-connected hydrogen bonded 3D-network
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515399a
_journal_year                    2006
_chemical_formula_sum            'C15 H18 Ag1.5 N7.5 O4.5'
_chemical_formula_weight         537.17
_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                 94.601(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1491(1)
_cell_length_b                   12.1585(2)
_cell_length_c                   44.3897(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3846.02(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.855
_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/c'
_cod_original_formula_sum        'C15 H18 Ag1.50 N7.50 O4.50'
_cod_database_code               7100810
Bridging ligand planarity as a route to long-lived, near infrared emitting dinuclear ruthenium complexes
Garry S. Hanan; Sebastiano Campagna; Frederique Loiseau; Matthew I. J. Polson; Chemical Communications  (2006) –; doi:10.1039/b515493f

data_7100811
_publ_section_title
;
Bridging ligand planarity as a route to long-lived, near infrared emitting
dinuclear ruthenium complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515493f
_journal_year                    2006
_chemical_formula_moiety         'C58 H40 N14 Ru2, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C70 H58 F24 N20 P4 Ru2'
_chemical_formula_weight         1961.38
_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                74.793(3)
_cell_angle_beta                 86.903(4)
_cell_angle_gamma                79.343(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8411(5)
_cell_length_b                   11.7123(6)
_cell_length_c                   20.3847(10)
_cell_measurement_temperature    220(2)
_cell_volume                     2001.75(18)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7100811
A Coordination pi-pi Framework Exhibiting Spontaneous Magnetization
Kuan-Jiuh Lin; Lu-Lin Li; Hung-Duen Yang; Chemical Communications  (2006) –; doi:10.1039/b515681e

data_7100812
_publ_section_title
;
A Coordination pi-pi Framework Exhibiting Spontaneous
Magnetization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515681e
_journal_year                    2006
_chemical_formula_sum            'C28 H16 Fe2 N4 O8'
_chemical_formula_weight         648.15
_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                 94.310(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2288(8)
_cell_length_b                   13.5778(12)
_cell_length_c                   10.2001(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1274.53(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.689
_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               7100812
Direct Enantio- and Diastereoselective Mannich Reactions of Malonate and a-Keto Esters with N-Boc- and N-Cbz-Aldimines Catalysed by a Bifunctional Cinchonine Derivative
Darren J. Dixon; A. Louise Tillman; Jinxing Ye.; Chemical Communications  (2006) –; doi:10.1039/b515725k

data_7100813
_publ_section_title
;
Direct Enantio- and Diastereoselective Mannich Reactions
of Malonate and a-Keto Esters with N-Boc- and N-Cbz-Aldimines Catalysed
by a Bifunctional Cinchonine Derivative
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515725k
_journal_year                    2006
_chemical_formula_moiety         'C23 H27 N O5'
_chemical_formula_sum            'C23 H27 N O5'
_chemical_formula_weight         397.46
_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            8
_cell_length_a                   10.8665(3)
_cell_length_b                   11.1927(3)
_cell_length_c                   34.5493(12)
_cell_measurement_temperature    180(2)
_cell_volume                     4202.1(2)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.257
_cod_database_code               7100813
Tunable Aggregation-Induced Emission of Novel Dibenzofulvene Derivatives
Ben Tang; Yongqiang Dong; Matthias Haussler; Jacky W.Y Lam; Hui Tong; Chemical Communications  (2006) –; doi:10.1039/b515798f

data_7100814
_publ_section_title
;
Tunable Aggregation-Induced Emission of Novel
Dibenzofulvene Derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515798f
_journal_year                    2006
_chemical_formula_sum            'C26 H19 N'
_chemical_formula_weight         345.42
_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                 105.409(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6320(18)
_cell_length_b                   9.2506(15)
_cell_length_c                   18.993(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1800.8(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.274
_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               7100814
Large-scale synthesis of alkyne-linked tripodal porphyrins via palladium-mediated coupling conditions
J. Sanders; Thibaut Jarrosson; Sofia I. Pascu; Lok Tong; Chemical Communications  (2006) –; doi:10.1039/b515902d

data_7100815
_publ_section_title
;
Large-scale synthesis of alkyne-linked tripodal
porphyrins via palladium-mediated coupling conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515902d
_journal_year                    2006
_chemical_absolute_configuration .
_chemical_formula_moiety         ' C218 H234 N12 O3 Zn3 '
_chemical_formula_sum            'C218 H234 N12 O3 Zn3'
_chemical_formula_weight         3218.48
_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
_cell_angle_beta                 92.5(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.66(5)
_cell_length_b                   14.605(15)
_cell_length_c                   30.04(3)
_cell_measurement_temperature    150
_cell_volume                     20014(36)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.067
_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_original_formula_sum        ' C218 H234 N12 O3 Zn3 '
_cod_database_code               7100815
; Chemical Communications  (2006) –; doi:10.1039/b515902d

data_7100816
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515902d
_journal_year                    2006
_chemical_formula_moiety         ' C68 H75 I1 N4 Zn1, (CH2 Cl2), (CH3OH)'
_chemical_formula_sum            'C70 H80 Cl2 I N4 O Zn'
_chemical_formula_weight         1256.62
_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                101.3092(7)
_cell_angle_beta                 90.3507(8)
_cell_angle_gamma                91.7091(12)
_cell_formula_units_Z            2
_cell_length_a                   10.9085(2)
_cell_length_b                   15.7116(3)
_cell_length_c                   20.0954(4)
_cell_measurement_temperature    180
_cell_volume                     3375.52(11)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.236
_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_original_formula_sum        ' C70 H80 Cl2.00 I1 N4 O1 Zn1 '
_cod_database_code               7100816
; Chemical Communications  (2006) –; doi:10.1039/b515902d

data_7100817
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515902d
_journal_year                    2006
_chemical_formula_moiety         ' C24 H39 B3 O6 '
_chemical_formula_sum            'C24 H39 B3 O6'
_chemical_formula_weight         456.00
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3474(2)
_cell_length_b                   12.5764(2)
_cell_length_c                   20.7829(3)
_cell_measurement_temperature    180
_cell_volume                     2704.54(8)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.120
_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_formula_sum        ' C24 H39 B3 O6 '
_cod_database_code               7100817