LMucko/crystallography-open-database huggingface dataset:
An unprecedented copper (I,II) octacyanotungstate(V) 2-D network: crystal structure and magnetism of [CuII(tren)]{CuI[WV(CN)8]}*1.5H2O
Barbara Sieklucka; Maria Balanda; Tomasz Korzeniak; Kazimierz Kowalski; Robert Pelka; K. Stadnicka; Krzysztof Tomala; Chemical Communications  (2005) –; doi:10.1039/b502308d

data_7100021
_publ_section_title
;
An unprecedented copper (I,II) octacyanotungstate(V)
2-D network: crystal structure and magnetism of
[CuII(tren)]{CuI[WV(CN)8]}*1.5H2O
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502308d
_journal_year                    2005
_chemical_formula_moiety         'C28 H36 Cu4 N24 W2'
_chemical_formula_sum            'C28 H42 Cu4 N24 O3 W2'
_chemical_formula_weight         1384.72
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6673(2)
_cell_length_b                   13.4786(3)
_cell_length_c                   13.5486(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4687.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.962
_cod_database_code               7100021
Figure-Eight Aromatic Core-modified Octaphyrins With Six meso links: Syntheses and Structural Characterization
Tavarekere K. Chandrashekar; B. S. Joshi; Viswanathan PrabhuRaja; Harapriya Rath; Raja Roy; Jeyaraman Sankar; Chemical Communications  (2005) –; doi:10.1039/b502327k

data_7100022
_publ_section_title
;
Figure-Eight Aromatic Core-modified Octaphyrins With
Six meso links: Syntheses and Structural Characterization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502327k
_journal_year                    2005
_chemical_formula_sum            'C84 H56 Cl4 F10 N4 S4'
_chemical_formula_weight         1581.37
_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                 97.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.713(4)
_cell_length_b                   13.740(3)
_cell_length_c                   29.251(6)
_cell_measurement_temperature    100(2)
_cell_volume                     7459(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.408
_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 1'
_cod_database_code               7100022
Ionic diamine rhodium (I) complexes highly active catalysts for the hydroformylation of olefins
Howard Alper; Jai Jun Kim.; Chemical Communications  (2005) –; doi:10.1039/b502435h

data_7100023
_publ_section_title
;
Ionic diamine rhodium (I) complexes highly active
catalysts for the hydroformylation of olefins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502435h
_journal_year                    2005
_chemical_formula_sum            'C11 H20 Cl N Rh'
_chemical_formula_weight         304.64
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.428(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9386(18)
_cell_length_b                   9.6760(16)
_cell_length_c                   11.3108(19)
_cell_measurement_temperature    205(2)
_cell_volume                     1181.0(3)
_diffrn_ambient_temperature      205(2)
_exptl_crystal_density_diffrn    1.713
_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 2/n'
_cod_database_code               7100023
Unprecedented 3-M3 Coordination Mode in a Terpyridine Ligand
M.Concepcion Gimeno; Javier E. Aguado; Maria Jose Calhorda; Antonio Laguna; Chemical Communications  (2005) –; doi:10.1039/b502515j

data_7100024
_publ_section_title
;
Unprecedented 3-M3 Coordination Mode in a Terpyridine Ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502515j
_journal_year                    2005
_chemical_formula_sum            'C44 H21 Au3 Cl2 F15 Fe N3'
_chemical_formula_weight         1594.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.965(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5020(9)
_cell_length_b                   22.9336(19)
_cell_length_c                   16.6010(13)
_cell_measurement_temperature    100(2)
_cell_volume                     4267.4(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.481
_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               7100024
Condensed metallaborane clusters: Synthesis and structure of Fe2(CO)6(h5-C5Me5RuCO)(h5-C5Me5Ru)B6H10
S.Ghosh; B.C.Noll; T.P.Fehlner; Chemical Communications  (2005) –; doi:10.1039/b502559a

data_7100025
_publ_section_title
;
Condensed metallaborane clusters:
Synthesis and structure of Fe2(CO)6(h5-C5Me5RuCO)(h5-C5Me5Ru)B6H10
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502559a
_journal_year                    2005
_chemical_formula_moiety         'C27 H40 B6 Fe2 O7 Ru2'
_chemical_formula_sum            'C27 H40 B6 Fe2 O7 Ru2'
_chemical_formula_weight         855.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6024(10)
_cell_length_b                   22.536(2)
_cell_length_c                   16.0264(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3419.1(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.662
_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_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100025
A unique new multiband molecular conductor: [BDTA][Ni(dmit)2]2
Neil Robertson; A.Kuni; Stewart J. Clark; Hengbo Cui.; Wataru Fujita; Hayao Kobayahi; S.S. Staniland; Yoshikatsu Umezono; Chemical Communications  (2005) –; doi:10.1039/b502783g

data_7100026
_publ_section_title
;
A unique new multiband molecular conductor:
[BDTA][Ni(dmit)2]2
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502783g
_journal_year                    2005
_chemical_formula_moiety         'C9 H4 N0.50 Ni S11 '
_chemical_formula_sum            'C9 H4 N0.5 Ni S11'
_chemical_formula_weight         530.49
_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                99.707(5)
_cell_angle_beta                 91.077(5)
_cell_angle_gamma                115.569(6)
_cell_formula_units_Z            2
_cell_length_a                   6.454(4)
_cell_length_b                   7.448(4)
_cell_length_c                   19.603(10)
_cell_measurement_temperature    293.1
_cell_volume                     833.5(8)
_exptl_crystal_density_diffrn    2.114
_cod_original_formula_sum        'C9 H4 N0.50 Ni S11 '
_cod_database_code               7100026
Interpenetrated networks from a novel nanometer-sized pseudopeptidic ligand, bridging water, and transition metal ions with CdSO4 topology
Kostakis, George E.; Casella, Luigi; Hadjiliadis, Nick; Monzani, Enrico; Kourkoumelis, Nikolaos; Plakatouras, John C.; Chemical Communications (Cambridge, United Kingdom)  (2005) 3859–3861; doi:10.1039/b502788h

data_7100027
_publ_section_title
;
 Interpenetrated networks from a novel nanometer-sized pseudopeptidic ligand,
 bridging water, and transition metal ions with CdSO4 topology
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   30
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3859
_journal_page_last               3861
_journal_paper_doi               10.1039/b502788h
_journal_year                    2005
_chemical_formula_moiety         'C12 H16 Co N2 O9, 2(H2 O)'
_chemical_formula_sum            'C12 H20 Co N2 O11'
_chemical_formula_weight         427.22
_chemical_name_common            'cobalt terephthaloyldiglycinate hydrate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 76.101(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   16.012(5)
_cell_length_b                   6.907(5)
_cell_length_c                   7.971(5)
_cell_measurement_temperature    295(2)
_cell_volume                     855.7(9)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.658
_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 2/c'
_cod_database_code               7100027
Interpenetrated networks from a novel nanometer-sized pseudopeptidic ligand, bridging water, and transition metal ions with CdSO4 topology
Kostakis, George E.; Casella, Luigi; Hadjiliadis, Nick; Monzani, Enrico; Kourkoumelis, Nikolaos; Plakatouras, John C.; Chemical Communications (Cambridge, United Kingdom)  (2005) 3859–3861; doi:10.1039/b502788h

data_7100028
_publ_section_title
;
 Interpenetrated networks from a novel nanometer-sized pseudopeptidic ligand,
 bridging water, and transition metal ions with CdSO4 topology
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   30
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3859
_journal_page_last               3861
_journal_paper_doi               10.1039/b502788h
_journal_year                    2005
_chemical_formula_moiety         'C12 H16 Cu N2 O9, 2(H2 O)'
_chemical_formula_sum            'C12 H20 Cu N2 O11'
_chemical_formula_weight         431.85
_chemical_name_common            'copper terephthaloyldiglycinate hydrate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 77.004(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.795(2)
_cell_length_b                   6.8256(14)
_cell_length_c                   8.1755(6)
_cell_measurement_temperature    295(2)
_cell_volume                     858.8(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.670
_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 2/c'
_cod_database_code               7100028
Monometallic and Heterobimetallic Azanickellacycles as Ethylene Polymerization Catalysts
Hideo Nagashima; Yukihiro Motoyama; Masao Tanabiki; Kazuhiro Tsuchiya; Chemical Communications  (2005) –; doi:10.1039/b502942b

data_7100029
_publ_section_title
;
Monometallic and Heterobimetallic Azanickellacycles as
Ethylene Polymerization Catalysts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502942b
_journal_year                    2005
_chemical_formula_moiety         'C38 H41 Br2 Cl2 Co I N4 Ni '
_chemical_formula_sum            'C38 H41 Br2 Cl2 Co I N4 Ni'
_chemical_formula_weight         1029.02
_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                 96.590(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.211(1)
_cell_length_b                   11.6798(8)
_cell_length_c                   22.888(2)
_cell_measurement_temperature    213.1
_cell_volume                     4039.5(5)
_exptl_crystal_density_diffrn    1.692
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H41 Br2 Cl2 Co I N4 Ni '
_cod_database_code               7100029
; Chemical Communications  (2005) –; doi:10.1039/b502942b

data_7100030
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502942b
_journal_year                    2005
_chemical_formula_moiety         'C38 H41 Br2 Cl2 I N4 Ni Zn '
_chemical_formula_sum            'C38 H41 Br2 Cl2 I N4 Ni Zn'
_chemical_formula_weight         1035.47
_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                 97.1574(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.091(2)
_cell_length_b                   11.585(2)
_cell_length_c                   22.938(4)
_cell_measurement_temperature    123.1
_cell_volume                     3979.1(11)
_exptl_crystal_density_diffrn    1.728
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H41 Br2 Cl2 I N4 Ni Zn '
_cod_database_code               7100030
; Chemical Communications  (2005) –; doi:10.1039/b502942b

data_7100031
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502942b
_journal_year                    2005
_chemical_formula_moiety         'C37 H39 I N4 Ni '
_chemical_formula_sum            'C37 H39 I N4 Ni'
_chemical_formula_weight         725.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.5987(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.374(9)
_cell_length_b                   14.767(4)
_cell_length_c                   17.319(5)
_cell_measurement_temperature    123.1
_cell_volume                     6717.6(33)
_exptl_crystal_density_diffrn    1.434
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C37 H39 I N4 Ni '
_cod_database_code               7100031
The Ethene Hydroformylation with CO/H~2~O: Nucleophilic Attack by Water onto a Terminal CO of a Ru(II) Acylcarbonyl Complex
G. Fachinetti; T. Funaioli; F. Marchetti; Chemical Communications  (2005) –; doi:10.1039/b502998h

data_7100032
_publ_section_title
;
The Ethene Hydroformylation with CO/H~2~O: Nucleophilic Attack by Water onto a
Terminal CO of a Ru(II) Acylcarbonyl Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502998h
_journal_year                    2005
_chemical_formula_moiety         'C11 H15 O7 Ru, Na'
_chemical_formula_sum            'C11 H15 Na O7 Ru'
_chemical_formula_weight         383.29
_chemical_name_common
'disodium bis-propionyldipropionatedicarbonyl-ruthenate(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                73.26(3)
_cell_angle_beta                 75.03(4)
_cell_angle_gamma                65.11(3)
_cell_formula_units_Z            4
_cell_length_a                   10.672(6)
_cell_length_b                   12.450(4)
_cell_length_c                   14.069(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1603.6(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.588
_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 

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C22 H30 Na2 O14 Ru2'
_cod_original_formula_weight         766.58
_cod_original_formula_moiety         '2(C11 H15 O7 Ru), 2Na'
_cod_original_formula_units_Z            2
_cod_database_code               7100032
Host folding during the formation of a taco complex
Feihe Huang; Matthew Lam; Eric J. Mahan; Arnold L. Rheingold; Harry W. Gibson; Chemical Communications  (2005) –; doi:10.1039/b503092g

data_7100033
_publ_section_title
;
Host folding during the formation of a taco complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503092g
_journal_year                    2005
_chemical_formula_sum            'C30 H42 O12'
_chemical_formula_weight         594.64
_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                 97.6555(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9525(3)
_cell_length_b                   11.2070(2)
_cell_length_c                   25.0146(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3043.06(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.298
_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               7100033
; Chemical Communications  (2005) –; doi:10.1039/b503092g

data_7100034
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503092g
_journal_year                    2005
_chemical_formula_moiety         ' C29 H39 O11 '
_chemical_formula_sum            'C29 H39 O11'
_chemical_formula_weight         563.62
_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                76.203(12)
_cell_angle_beta                 70.914(14)
_cell_angle_gamma                83.447(14)
_cell_formula_units_Z            2
_cell_length_a                   10.3115(19)
_cell_length_b                   11.0844(17)
_cell_length_c                   13.8563(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1452.4(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.289
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C29 H39 O11 '
_cod_database_code               7100034
; Chemical Communications  (2005) –; doi:10.1039/b503092g

data_7100035
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503092g
_journal_year                    2005
_chemical_formula_moiety         ' C47 H67 F12 N2 O13 P2 '
_chemical_formula_sum            'C47 H67 F12 N2 O13 P2'
_chemical_formula_weight         1157.98
_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                62.902(11)
_cell_angle_beta                 83.880(9)
_cell_angle_gamma                73.69(1)
_cell_formula_units_Z            2
_cell_length_a                   11.6764(12)
_cell_length_b                   15.9293(19)
_cell_length_c                   16.8706(18)
_cell_measurement_temperature    100(2)
_cell_volume                     2680.1(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.435
_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        ' C47 H67 F12 N2 O13 P2 '
_cod_database_code               7100035