LMucko/crystallography-open-database huggingface dataset:
A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups
Radu Custelcean; Benjamin Hay; B.A. Moyer; Chemical Communications  (2005) –; doi:10.1039/b511809c

data_7100580
_publ_section_title
;
A coordinatively saturated sulfate encapsulated in a
metal-organic framework functionalized with urea hydrogen-bonding groups
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511809c
_journal_year                    2005
_chemical_formula_sum            'C30 H30 N10 O3'
_chemical_formula_weight         578.64
_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                73.362(3)
_cell_angle_beta                 85.694(3)
_cell_angle_gamma                63.147(2)
_cell_formula_units_Z            4
_cell_length_a                   13.0827(18)
_cell_length_b                   13.993(2)
_cell_length_c                   18.274(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2853.9(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.347
_cod_database_code               7100580
[LnIIAlIII2(alkyl)8]x: donor addition instead of donor-induced cleavage
Reiner Anwander; H. Martin Dietrich; Marcus G. Schrems; Karl W. Tornroos; Chemical Communications  (2005) –; doi:10.1039/b512047k

data_7100581
_publ_section_title
;
[LnIIAlIII2(alkyl)8]x: donor addition instead of
donor-induced cleavage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512047k
_journal_year                    2005
_chemical_formula_moiety         'C24 H56 Al2 O2 Sm'
_chemical_formula_sum            'C24 H56 Al2 O2 Sm'
_chemical_formula_weight         581.00
_chemical_name_common
;
tetrahydrfurano-Samarium(II)-bis(tetraethylaluminate)
;
_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                 99.3020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1393(13)
_cell_length_b                   14.6259(13)
_cell_length_c                   14.3250(13)
_cell_measurement_temperature    153(2)
_cell_volume                     3130.2(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.233
_refine_diff_density_rms         0.180
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100581
[LnIIAlIII2(alkyl)8]x: donor addition instead of donor-induced cleavage
Reiner Anwander; H. Martin Dietrich; Marcus G. Schrems; Karl W. Tornroos; Chemical Communications  (2005) –; doi:10.1039/b512047k

data_7100582
_publ_section_title
;
[LnIIAlIII2(alkyl)8]x: donor addition instead of
donor-induced cleavage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512047k
_journal_year                    2005
_chemical_formula_moiety         'C24 H56 Al2 O2 Yb'
_chemical_formula_sum            'C24 H56 Al2 O2 Yb'
_chemical_formula_weight         603.69
_chemical_name_common
;
tetrahydrfurano-Ytterbium(II)-bis(tetraethylaluminate)
;
_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                 98.3110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8252(5)
_cell_length_b                   14.5838(5)
_cell_length_c                   14.3734(5)
_cell_measurement_temperature    153(2)
_cell_volume                     3075.00(18)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.304
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100582
Synthesis and properties of a stable 6-stannapentafulvene
Mizuhata, Yoshiyuki; Takeda, Nobuhiro; Sasamori, Takahiro; Tokitoh, Norihiro; Chemical Communications (Cambridge, United Kingdom)  (2005) 5876–5878; doi:10.1039/b512097g

data_7100583
_publ_section_title
;
 Synthesis and properties of a stable 6-stannapentafulvene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   47
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5876
_journal_page_last               5878
_journal_paper_doi               10.1039/b512097g
_journal_year                    2005
_chemical_formula_moiety         'C49 H78 Si6 Sn'
_chemical_formula_sum            'C49 H78 Si6 Sn'
_chemical_formula_weight         954.34
_chemical_name_common            stannene
_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                 96.1949(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0447(6)
_cell_length_b                   13.5070(5)
_cell_length_c                   38.1717(13)
_cell_measurement_temperature    103(2)
_cell_volume                     10787.0(6)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.175
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100583
Synthesis and properties of a stable 6-stannapentafulvene
Mizuhata, Yoshiyuki; Takeda, Nobuhiro; Sasamori, Takahiro; Tokitoh, Norihiro; Chemical Communications (Cambridge, United Kingdom)  (2005) 5876–5878; doi:10.1039/b512097g

data_7100584
_publ_section_title
;
 Synthesis and properties of a stable 6-stannapentafulvene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   47
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5876
_journal_page_last               5878
_journal_paper_doi               10.1039/b512097g
_journal_year                    2005
_chemical_formula_moiety         'C55 H88 Si6 Sn, 0.5(C6 H6)'
_chemical_formula_sum            'C58 H91 Si6 Sn'
_chemical_formula_weight         1075.54
_chemical_name_common            Sn=C_DMB
_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                71.537(7)
_cell_angle_beta                 81.570(7)
_cell_angle_gamma                74.856(7)
_cell_formula_units_Z            2
_cell_length_a                   12.347(2)
_cell_length_b                   13.0052(18)
_cell_length_c                   20.418(4)
_cell_measurement_temperature    103(2)
_cell_volume                     2994.7(8)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.193
_cod_database_code               7100584
Ferrimagnetically ordered nanosized polyoxomolybdate-based cluster spheres
Paul Kogerler; Bogdan Botar; Ricardo Garcia-Serres; Craig Hill; Achim Muller; Chemical Communications  (2005) –; doi:10.1039/b512244a

data_7100585
_publ_section_title
;
Ferrimagnetically ordered nanosized polyoxomolybdate-based
cluster spheres
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512244a
_journal_year                    2005
_chemical_formula_sum            'Fe7 H446 K23 Mo80 Na4 O546 S12 V15'
_chemical_formula_weight         19391.80
_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            4
_cell_length_a                   39.1557(12)
_cell_length_b                   39.1557(12)
_cell_length_c                   33.086(2)
_cell_measurement_temperature    173(2)
_cell_volume                     50726(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.539
_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_original_formula_sum        'H446 Fe7 K23 Mo80 Na4 O546 S12 V15'
_cod_database_code               7100585
Ferrimagnetically ordered nanosized polyoxomolybdate-based cluster spheres
Paul Kogerler; Bogdan Botar; Ricardo Garcia-Serres; Craig Hill; Achim Muller; Chemical Communications  (2005) –; doi:10.1039/b512244a

data_7100586
_publ_section_title
;
Ferrimagnetically ordered nanosized polyoxomolybdate-based
cluster spheres
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512244a
_journal_year                    2005
_chemical_formula_sum            'Fe11 H454 K21 Mo80 Na2 O546 S12 V11'
_chemical_formula_weight         19295.32
_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            4
_cell_length_a                   39.1698(14)
_cell_length_b                   39.1698(14)
_cell_length_c                   33.1093(17)
_cell_measurement_temperature    173(2)
_cell_volume                     50799(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.523
_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_original_formula_sum        'H454 Fe11 K21 Mo80 Na2 O546 S12 V11'
_cod_database_code               7100586
Reactivity Patterns of Thermally Stable, Terminal, Electrophilic Phosphinidene Complexes Towards Diazoalkanes: Oxidation at the Phosphorus Centre and Formation of P-bound h1-Phosphaimine, h1-Phosphaalkene and h3-Diazaphosphaallene Complexes.
A. Carty; Todd Graham; Konstantin A. Udachin; Chemical Communications  (2005) –; doi:10.1039/b512375e

data_7100587
_publ_section_title
;
Reactivity Patterns of Thermally Stable, Terminal,
Electrophilic Phosphinidene Complexes Towards Diazoalkanes: Oxidation
at the Phosphorus Centre and Formation of P-bound h1-Phosphaimine,
h1-Phosphaalkene and h3-Diazaphosphaallene Complexes.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512375e
_journal_year                    2005
_chemical_formula_sum            'C32 H41 Al Cl6 N3 O2 P W'
_chemical_formula_weight         954.18
_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                 105.265(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.615(3)
_cell_length_b                   14.159(4)
_cell_length_c                   24.833(6)
_cell_measurement_temperature    125(2)
_cell_volume                     3939.9(18)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.609
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100587
Reactivity Patterns of Thermally Stable, Terminal, Electrophilic Phosphinidene Complexes Towards Diazoalkanes: Oxidation at the Phosphorus Centre and Formation of P-bound h1-Phosphaimine, h1-Phosphaalkene and h3-Diazaphosphaallene Complexes.
A. Carty; Todd Graham; Konstantin A. Udachin; Chemical Communications  (2005) –; doi:10.1039/b512375e

data_7100588
_publ_section_title
;
Reactivity Patterns of Thermally Stable, Terminal,
Electrophilic Phosphinidene Complexes Towards Diazoalkanes: Oxidation
at the Phosphorus Centre and Formation of P-bound h1-Phosphaimine,
h1-Phosphaalkene and h3-Diazaphosphaallene Complexes.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512375e
_journal_year                    2005
_chemical_formula_sum            'C27 H31 Al Cl6 Fe N3 O2 P'
_chemical_formula_weight         756.05
_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                 99.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3584(8)
_cell_length_b                   17.4493(14)
_cell_length_c                   18.9477(15)
_cell_measurement_temperature    125(2)
_cell_volume                     3377.5(5)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.487
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100588
Reactivity Patterns of Thermally Stable, Terminal, Electrophilic Phosphinidene Complexes Towards Diazoalkanes: Oxidation at the Phosphorus Centre and Formation of P-bound h1-Phosphaimine, h1-Phosphaalkene and h3-Diazaphosphaallene Complexes.
A. Carty; Todd Graham; Konstantin A. Udachin; Chemical Communications  (2005) –; doi:10.1039/b512375e

data_7100589
_publ_section_title
;
Reactivity Patterns of Thermally Stable, Terminal,
Electrophilic Phosphinidene Complexes Towards Diazoalkanes: Oxidation
at the Phosphorus Centre and Formation of P-bound h1-Phosphaimine,
h1-Phosphaalkene and h3-Diazaphosphaallene Complexes.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512375e
_journal_year                    2005
_chemical_formula_sum            'C17 H29 Al Cl4 Fe N O2 P Si'
_chemical_formula_weight         563.10
_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                 90.9410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7258(7)
_cell_length_b                   11.0115(7)
_cell_length_c                   11.2248(7)
_cell_measurement_temperature    125(2)
_cell_volume                     1325.55(15)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.411
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7100589
Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types
Alexander Rothenberger; R. Ahrichs; Christopher E. Anson; C. Schrodt; Maryam Shafaei-Fallah; Weifeng Shi; Chemical Communications  (2005) –; doi:10.1039/b512473e

data_7100590
_publ_section_title
;
Reactions of P/S-containing proligands with coinage
metal salts: a new route to polynuclear complexes with unusual
structural types
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512473e
_journal_year                    2005
_chemical_formula_sum            'C130 H138 Ag4 O8 P10 S4'
_chemical_formula_weight         2697.82
_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                 113.361(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1473(9)
_cell_length_b                   20.5188(4)
_cell_length_c                   26.3469(10)
_cell_measurement_temperature    100(2)
_cell_volume                     12480.4(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.436
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100590
Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types
Alexander Rothenberger; R. Ahrichs; Christopher E. Anson; C. Schrodt; Maryam Shafaei-Fallah; Weifeng Shi; Chemical Communications  (2005) –; doi:10.1039/b512473e

data_7100591
_publ_section_title
;
Reactions of P/S-containing proligands with coinage
metal salts: a new route to polynuclear complexes with unusual
structural types
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512473e
_journal_year                    2005
_chemical_formula_sum            'C360 H388 Ag28 O39 P24 S26'
_chemical_formula_weight         9935.90
_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                118.290(2)
_cell_angle_beta                 96.031(2)
_cell_angle_gamma                113.295(2)
_cell_formula_units_Z            1
_cell_length_a                   22.8410(6)
_cell_length_b                   23.4102(7)
_cell_length_c                   23.8337(6)
_cell_measurement_temperature    100(2)
_cell_volume                     9609.6(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.717
_cod_database_code               7100591
Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types
Alexander Rothenberger; R. Ahrichs; Christopher E. Anson; C. Schrodt; Maryam Shafaei-Fallah; Weifeng Shi; Chemical Communications  (2005) –; doi:10.1039/b512473e

data_7100592
_publ_section_title
;
Reactions of P/S-containing proligands with coinage
metal salts: a new route to polynuclear complexes with unusual
structural types
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512473e
_journal_year                    2005
_chemical_formula_sum            'C122 H126 Cu3 O4 P7 S6'
_chemical_formula_weight         2256.00
_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                106.226(2)
_cell_angle_beta                 102.598(2)
_cell_angle_gamma                91.228(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0332(4)
_cell_length_b                   16.4359(5)
_cell_length_c                   26.1064(8)
_cell_measurement_temperature    100(2)
_cell_volume                     5620.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.333
_cod_database_code               7100592
Photochromism of Single Crystals Composed of Dioxazolylethene and Dithiazolylethene
Lumi Kuroki; Shizuka Takami; Katsunori Shibata; Masahiro Irie; Chemical Communications  (2005) –; doi:10.1039/b512873k

data_7100593
_publ_section_title
;
Photochromism of Single Crystals Composed of
Dioxazolylethene and Dithiazolylethene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512873k
_journal_year                    2005
_chemical_formula_sum            'C25 H16 F6 N2 S2'
_chemical_formula_weight         522.52
_chemical_name_common
1,2-bis(5-methyl-2-phenyl-4-thiazolyl)perfluorocyclopentene
_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                 102.432(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.236(2)
_cell_length_b                   25.752(8)
_cell_length_c                   12.611(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2295.0(12)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.512
_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               7100593
Photochromism of Single Crystals Composed of Dioxazolylethene and Dithiazolylethene
Lumi Kuroki; Shizuka Takami; Katsunori Shibata; Masahiro Irie; Chemical Communications  (2005) –; doi:10.1039/b512873k

data_7100594
_publ_section_title
;
Photochromism of Single Crystals Composed of
Dioxazolylethene and Dithiazolylethene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512873k
_journal_year                    2005
_chemical_formula_sum            'C50 H32 F12 N4 O2 S2'
_chemical_formula_weight         1012.92
_chemical_name_common
'Mixed crystal of dioxazolylethene and dithiazolylethene'
_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                 102.302(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.202(2)
_cell_length_b                   25.771(7)
_cell_length_c                   12.589(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2282.7(11)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.474
_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               7100594