LMucko/crystallography-open-database huggingface dataset:
Regioselective C-H activation of lanthanide-bound N-heterocyclic carbenes
Polly Arnold; Stephen T. Liddle; Chemical Communications  (2005) –; doi:10.1039/b511265f

data_7100566
_publ_section_title
;
Regioselective C-H activation of lanthanide-bound
N-heterocyclic carbenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511265f
_journal_year                    2005
_chemical_formula_moiety         'C58 H116 N14 Nd2 Si6'
_chemical_formula_sum            'C58 H116 N14 Nd2 Si6'
_chemical_formula_weight         1466.67
_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                 97.695(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2143(6)
_cell_length_b                   15.5058(9)
_cell_length_c                   22.3542(13)
_cell_measurement_temperature    150(2)
_cell_volume                     3852.1(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.264
_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               7100566
Self-hydroxylation of perbenzoic acids at a nonheme iron(II) center
Wonwoo Nam.; Mark B. Consugar; Kwan Mook Kim.; Jinheung Kim.; Mi Hee Lim.; Na Young Oh; Mi Joo Park; Q.Lawrence Junior; Jan-Uwe Rohde; Mi Sook Seo.; Chemical Communications  (2005) –; doi:10.1039/b511302d

data_7100567
_publ_section_title
;
Self-hydroxylation of perbenzoic acids at a nonheme
iron(II) center
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511302d
_journal_year                    2005
_chemical_formula_sum            'C25 H21 Cl2 Fe N4 O7'
_chemical_formula_weight         616.21
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.042(13)
_cell_length_b                   48.74(2)
_cell_length_c                   8.026(3)
_cell_measurement_temperature    233(2)
_cell_volume                     10579(8)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.548
_cod_original_formula_sum        'C25 H21 N4 O7 Cl2 Fe'
_cod_database_code               7100567
Unique Structural Topology and Reactivities of the ABD Tricycle in Phomactin A.
Richard Hsung; Kevin P. Cole; Chemical Communications  (2005) –; doi:10.1039/b511338e

data_7100568
_publ_section_title
;
Unique Structural Topology and Reactivities of the ABD
Tricycle in Phomactin A.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511338e
_journal_year                    2005
_chemical_formula_moiety         'C19 H26 O3'
_chemical_formula_sum            'C19 H26 O3'
_chemical_formula_weight         302.40
_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                   8.8438(7)
_cell_length_b                   8.9335(7)
_cell_length_c                   20.8095(16)
_cell_measurement_temperature    173(2)
_cell_volume                     1644.1(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.222
_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               7100568
Unique Structural Topology and Reactivities of the ABD Tricycle in Phomactin A.
Richard Hsung; Kevin P. Cole; Chemical Communications  (2005) –; doi:10.1039/b511338e

data_7100569
_publ_section_title
;
Unique Structural Topology and Reactivities of the ABD
Tricycle in Phomactin A.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511338e
_journal_year                    2005
_chemical_formula_moiety         'C19 H26 O4'
_chemical_formula_sum            'C19 H26 O4'
_chemical_formula_weight         318.40
_chemical_name_common            04119
_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                 106.751(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.826(1)
_cell_length_b                   10.4515(9)
_cell_length_c                   11.916(1)
_cell_measurement_temperature    173(2)
_cell_volume                     1648.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.283
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100569
Diastereoselective allylation and crotylation of N-unsubstituted imines derived from ketones
Avinash Thadani; Bhartesh Dhudshia; Chemical Communications  (2005) –; doi:10.1039/b511411j

data_7100570
_publ_section_title
;
Diastereoselective allylation and crotylation of N-unsubstituted
imines derived from ketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511411j
_journal_year                    2005
_chemical_formula_sum            'C17 H19 N O'
_chemical_formula_weight         253.33
_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                 97.148(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.143(2)
_cell_length_b                   6.2609(12)
_cell_length_c                   18.975(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1431.4(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.176
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100570
Samarium diiodide-induced intramolecular pinacol coupling of dinitrones: synthesis of cyclic cis-vicinal diamines
Ebran, Jean-Philippe; Hazell, Rita G.; Skrydstrup, Troels; Chemical Communications (Cambridge, United Kingdom)  (2005) 5402–5404; doi:10.1039/b511491h

data_7100571
_publ_section_title
;
 Samarium diiodide-induced intramolecular pinacol coupling of dinitrones:
 synthesis of cyclic cis-vicinal diamines
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   43
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5402
_journal_page_last               5404
_journal_paper_doi               10.1039/b511491h
_journal_year                    2005
_chemical_formula_moiety         'C20 H22 N2 O'
_chemical_formula_sum            'C20 H22 N2 O'
_chemical_formula_weight         306.40
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   20.478(2)
_cell_length_b                   8.647(1)
_cell_length_c                   9.235(1)
_cell_measurement_temperature    100
_cell_volume                     1635.3(3)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.245
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 13 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100571
Samarium diiodide-induced intramolecular pinacol coupling of dinitrones: synthesis of cyclic cis-vicinal diamines
Ebran, Jean-Philippe; Hazell, Rita G.; Skrydstrup, Troels; Chemical Communications (Cambridge, United Kingdom)  (2005) 5402–5404; doi:10.1039/b511491h

data_7100572
_publ_section_title
;
 Samarium diiodide-induced intramolecular pinacol coupling of dinitrones:
 synthesis of cyclic cis-vicinal diamines
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   43
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5402
_journal_page_last               5404
_journal_paper_doi               10.1039/b511491h
_journal_year                    2005
_chemical_formula_moiety         'C22 H26 N2 O'
_chemical_formula_sum            'C22 H26 N2 O'
_chemical_formula_weight         334.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.1490(4)
_cell_length_b                   20.4254(9)
_cell_length_c                   7.2291(3)
_cell_measurement_temperature    100
_cell_volume                     1793.89(12)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.238
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100572
Structural precursor of the hemideprotonated guanine pair
M. Roitzsch; B. Lippert; Chemical Communications  (2005) –; doi:10.1039/b511551e

data_7100573
_publ_section_title
;
Structural precursor of the hemideprotonated guanine pair
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511551e
_journal_year                    2005
_chemical_formula_moiety         'C13 H34 Cl4 N14 O16 Pt2'
_chemical_formula_sum            'C13 H34 Cl4 N14 O16 Pt2'
_chemical_formula_weight         1174.46
_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                89.60(3)
_cell_angle_beta                 84.65(3)
_cell_angle_gamma                75.25(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7260(17)
_cell_length_b                   10.837(2)
_cell_length_c                   19.885(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1810.3(6)
_exptl_crystal_density_diffrn    2.155
_cod_database_code               7100573
The effect of selenium incorporation on the bandwidth and conductivity of neutral radical conductors
Richard Oakley; Leanne Beer; Jaclyn L. Brusso; Robert C. Haddon; Mikhail E. Itkis; Robert W. Reed; J.F.Richardson; Richard Secco; Xueyang Yu.; Chemical Communications  (2005) –; doi:10.1039/b511648a

data_7100574
_publ_section_title
;
The effect of selenium incorporation on the bandwidth
and conductivity of neutral radical conductors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511648a
_journal_year                    2005
_chemical_formula_moiety         'C13 H10 N3 S2 Se2'
_chemical_formula_sum            'C13 H10 N3 S2 Se2'
_chemical_formula_weight         430.28
_chemical_name_common            PhBPTSEt
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.733(6)
_cell_length_b                   15.733(6)
_cell_length_c                   4.973(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1066.0(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.011
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11

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_Hall     'P 32 2'
_cod_database_code               7100574
A structural study of the Lewis acidity of aluminum versus samarium in a mixed alkyl carboxylate complex
William Evans; Joseph W. Ziller; Chemical Communications  (2005) –; doi:10.1039/b511714c

data_7100575
_publ_section_title
;
A structural study of the Lewis acidity of aluminum
versus samarium in a mixed alkyl carboxylate complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511714c
_journal_year                    2005
_chemical_formula_sum            'C78 H124 Al2 O4 Sm2'
_chemical_formula_weight         1480.43
_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                79.9810(10)
_cell_angle_beta                 85.9860(10)
_cell_angle_gamma                85.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0142(12)
_cell_length_b                   16.4990(14)
_cell_length_c                   17.2310(14)
_cell_measurement_temperature    163(2)
_cell_volume                     3903.1(6)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.260
_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               7100575
Concomitant Dimorphs of tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different halogen bonding contacts: first order crystal-to-crystal thermal phase transition of Kinetic form to the thermodynamic form
M. Bhadbhade; R.G. Gonnade; A.K. Sanki; M.S. Shashidhar; Chemical Communications  (2005) –; doi:10.1039/b511754b

data_7100576
_publ_section_title
;
Concomitant Dimorphs of
tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different
halogen bonding contacts: first order crystal-to-crystal thermal phase
transition of Kinetic form to the thermodynamic form
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511754b
_journal_year                    2005
_chemical_formula_moiety         'C28 H19 Br3 O9'
_chemical_formula_sum            'C28 H19 Br3 O9'
_chemical_formula_weight         739.16
_chemical_name_common
'Tri-O-p-bromo-benzoyl-myo-inositol 1,3,5-orthoformate'
_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                 103.469(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   57.945(13)
_cell_length_b                   6.0511(13)
_cell_length_c                   15.465(3)
_cell_measurement_temperature    297(2)
_cell_volume                     5273(2)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.862
_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_database_code               7100576
Concomitant Dimorphs of tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different halogen bonding contacts: first order crystal-to-crystal thermal phase transition of Kinetic form to the thermodynamic form
M. Bhadbhade; R.G. Gonnade; A.K. Sanki; M.S. Shashidhar; Chemical Communications  (2005) –; doi:10.1039/b511754b

data_7100577
_publ_section_title
;
Concomitant Dimorphs of
tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different
halogen bonding contacts: first order crystal-to-crystal thermal phase
transition of Kinetic form to the thermodynamic form
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511754b
_journal_year                    2005
_chemical_formula_moiety         'C28 H19 Br3 O9'
_chemical_formula_sum            'C28 H19 Br3 O9'
_chemical_formula_weight         739.16
_chemical_melting_point          469.5(5)
_chemical_name_common
'Tri-O-p-bromo-benzoyl-myo-inositol 1,3,5-orthoformate'
_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                70.536(3)
_cell_angle_beta                 80.100(3)
_cell_angle_gamma                68.503(3)
_cell_formula_units_Z            2
_cell_length_a                   10.002(2)
_cell_length_b                   12.126(2)
_cell_length_c                   13.146(3)
_cell_measurement_temperature    297(2)
_cell_volume                     1396.5(5)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.758
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '469-470' was changed to '469.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100577
Concomitant Dimorphs of tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different halogen bonding contacts: first order crystal-to-crystal thermal phase transition of Kinetic form to the thermodynamic form
M. Bhadbhade; R.G. Gonnade; A.K. Sanki; M.S. Shashidhar; Chemical Communications  (2005) –; doi:10.1039/b511754b

data_7100578
_publ_section_title
;
Concomitant Dimorphs of
tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different
halogen bonding contacts: first order crystal-to-crystal thermal phase
transition of Kinetic form to the thermodynamic form
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511754b
_journal_year                    2005
_chemical_formula_moiety         'C28 H19 Cl3 O9'
_chemical_formula_sum            'C28 H19 Cl3 O9'
_chemical_formula_weight         605.78
_chemical_melting_point          468.5(5)
_chemical_name_common
'Tri-O-p-chloro-benzoyl-myo-inositol 1,3,5-orthoformate'
_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                75.582(3)
_cell_angle_beta                 86.976(3)
_cell_angle_gamma                68.503(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2740(17)
_cell_length_b                   11.2899(18)
_cell_length_c                   12.717(2)
_cell_measurement_temperature    297(2)
_cell_volume                     1328.0(4)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.515
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '468-469' was changed to '468.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100578
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_7100579
_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 H34 Ag N10 O7 S0.5'
_chemical_formula_weight         770.57
_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                66.289(2)
_cell_angle_beta                 76.241(2)
_cell_angle_gamma                87.576(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3995(12)
_cell_length_b                   13.5437(15)
_cell_length_c                   14.6455(17)
_cell_measurement_temperature    173(2)
_cell_volume                     1831.2(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.398
_cod_original_formula_sum        'C30 H34 Ag N10 O7 S0.50'
_cod_database_code               7100579