LMucko/crystallography-open-database huggingface dataset:
Homologous, Long-chain Alkyl Dendrons Form Homologous Thin Films on Silver Oxide Surfaces.
Richard Gandour; B. Scott Day; Brett L. Kite; Melinda K. McPherson; John R. Morris; C. Slebodnik; Andre A. Williams; Chemical Communications  (2005) –; doi:10.1039/b506710c

data_7100188
_publ_section_title
;
Homologous, Long-chain Alkyl Dendrons Form Homologous
Thin Films on Silver Oxide Surfaces.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506710c
_journal_year                    2005
_chemical_formula_moiety         'C24 H43 N O7'
_chemical_formula_sum            'C24 H43 N O7'
_chemical_formula_weight         457.59
_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                93.557(11)
_cell_angle_beta                 91.632(11)
_cell_angle_gamma                91.894(12)
_cell_formula_units_Z            4
_cell_length_a                   5.4497(8)
_cell_length_b                   15.755(2)
_cell_length_c                   29.520(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2527.2(6)
_diffrn_ambient_temperature      100(2)
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_crystal_density_diffrn    1.203
_cod_database_code               7100188
Solid-State and Melt Demethylation of the [Me3Sn(PhN2O2)]4 Tetramer into Dimeric [Me2Sn(PhN2O2)2]2 : A Thermally Induced Methyl-Transfer between Supramolecules
Andrea Deak; Gabor Tarkanyi; Chemical Communications  (2005) –; doi:10.1039/b506728f

data_7100189
_publ_section_title
;
Solid-State and Melt Demethylation of the [Me3Sn(PhN2O2)]4 Tetramer into
Dimeric [Me2Sn(PhN2O2)2]2 : A Thermally Induced Methyl-Transfer
between Supramolecules
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506728f
_journal_year                    2005
_chemical_formula_moiety         'C28 H32 N8 O8 Sn2'
_chemical_formula_sum            'C28 H32 N8 O8 Sn2'
_chemical_formula_weight         846.00
_chemical_name_common            Bis[dimethyl(cupferronato)tin(IV)]
_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                64.31(2)
_cell_angle_beta                 75.94(2)
_cell_angle_gamma                78.00(2)
_cell_formula_units_Z            1
_cell_length_a                   9.408(3)
_cell_length_b                   9.439(3)
_cell_length_c                   10.739(2)
_cell_measurement_temperature    296(2)
_cell_volume                     827.9(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.697
_cod_database_code               7100189
Sterically-controlled regioselective para-substitutions of aniline
Philip Dyer; John Fawcett; Gerry A. Griffith; Martin J. Hanton; Celine Olivier; A.R. Patterson; Samuel Suhard; Chemical Communications  (2005) –; doi:10.1039/b506824j

data_7100190
_publ_section_title
;
Sterically-controlled regioselective
para-substitutions of aniline
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506824j
_journal_year                    2005
_chemical_formula_sum            'C19 H36 Li N3'
_chemical_formula_weight         313.45
_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                   9.1878(18)
_cell_length_b                   14.344(3)
_cell_length_c                   15.575(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2052.7(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.014
_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               7100190
MCuB7O12 nH2O (M=Na, K ): A new copper borate with 14-ring channel
Tao Yang; Guobao Li; Liping You; Jing Ju; Fuhui Liao; Jianhua Lin; Chemical Communications  (2005) –; doi:10.1039/b506901g

data_7100191
_publ_section_title
;
MCuB7O12 nH2O (M=Na, K ): A new copper borate with
14-ring channel
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506901g
_journal_year                    2005
_chemical_formula_iupac          'H2 B7 O13 Cu1 Na1'
_chemical_formula_moiety         'H2 B7 O13 Cu1 Na1'
_chemical_formula_structural     NaCu(B7O12)*H2O
_chemical_formula_sum            'B7 Cu H2 Na O13'
_chemical_formula_weight         372.20
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7372
_cell_length_b                   4.69546
_cell_length_c                   15.17928
_cell_measurement_temperature    295
_cell_volume                     907.8274
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.135
_pd_proc_ls_prof_R_factor        0.038
_pd_proc_ls_prof_wR_factor       0.053
_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        NaCuB7O12.H2O
_cod_database_code               7100191
MCuB7O12 nH2O (M=Na, K ): A new copper borate with 14-ring channel
Tao Yang; Guobao Li; Liping You; Jing Ju; Fuhui Liao; Jianhua Lin; Chemical Communications  (2005) –; doi:10.1039/b506901g

data_7100192
_publ_section_title
;
MCuB7O12 nH2O (M=Na, K ): A new copper borate with
14-ring channel
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506901g
_journal_year                    2005
_chemical_formula_iupac          'H2 B7 O13 Cu1 K1'
_chemical_formula_moiety         'H2 B7 O13 Cu1 K1'
_chemical_formula_structural     KCuB7O12.H2O
_chemical_formula_sum            'B7 Cu H2 K O13'
_chemical_formula_weight         388.31
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6406
_cell_length_b                   4.75296
_cell_length_c                   15.38502
_cell_measurement_temperature    295
_cell_volume                     924.3361
_diffrn_ambient_temperature      295
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.135
_pd_proc_ls_prof_R_factor        0.034
_pd_proc_ls_prof_wR_factor       0.050
_pd_spec_size_axial              10
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_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        KCuB7O12.H2O
_cod_database_code               7100192
P.Nockemann; E.Beurer; K.Driesen; R.Van Deun; K.Van Hecke; K. Binnemans; Chemical Communications  (2005) –; doi:10.1039/b506915g

data_7100193
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506915g
_journal_year                    2005
_chemical_formula_moiety         'C32 H16 Eu F12 O8 S4, C10 H19 N2'
_chemical_formula_sum            'C42 H35 Eu F12 N2 O8 S4'
_chemical_formula_weight         1203.92
_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                 97.167(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4045(8)
_cell_length_b                   18.6683(16)
_cell_length_c                   20.5603(14)
_cell_measurement_temperature    100(2)
_cell_volume                     4724.0(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.693
_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               7100193
A total synthesis of Guanacastepene C
G. Mehta; Kotapalli Pallavi; Jayant D. Umarye; Chemical Communications  (2005) –; doi:

data_7100194
_publ_section_title
;
A total synthesis of Guanacastepene C
;
_journal_name_full               'Chemical Communications'
_journal_year                    2005
_chemical_formula_moiety         'C22 H34 O5'
_chemical_formula_structural     'C22 H34 O5'
_chemical_formula_sum            'C22 H34 O5'
_chemical_formula_weight         378.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.181(3)
_cell_angle_beta                 80.027(3)
_cell_angle_gamma                66.679(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1602(16)
_cell_length_b                   10.6414(19)
_cell_length_c                   12.088(2)
_cell_measurement_temperature    292(2)
_cell_volume                     1061.0(3)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    1.185
_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               7100194
First Snapshot of A Nonpolymeric Hydrogelator Interacting with its Gelling solvents
Parthasarathi Dastidar; Amitava Das; D.Amilan Jose; D.Krishna Kumar; Chemical Communications  (2005) –; doi:10.1039/b506941f

data_7100195
_publ_section_title
;
First Snapshot of A Nonpolymeric Hydrogelator
Interacting with its Gelling solvents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506941f
_journal_year                    2005
_chemical_formula_sum            'C13 H18 N4 O4'
_chemical_formula_weight         294.31
_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                   8.1836(7)
_cell_length_b                   10.6011(10)
_cell_length_c                   16.4345(16)
_cell_measurement_temperature    100(2)
_cell_volume                     1425.8(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.371
_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               7100195
First Snapshot of A Nonpolymeric Hydrogelator Interacting with its Gelling solvents
Parthasarathi Dastidar; Amitava Das; D.Amilan Jose; D.Krishna Kumar; Chemical Communications  (2005) –; doi:10.1039/b506941f

data_7100196
_publ_section_title
;
First Snapshot of A Nonpolymeric Hydrogelator
Interacting with its Gelling solvents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506941f
_journal_year                    2005
_chemical_formula_sum            'C22 H28 Cl2 N8 O5.32'
_chemical_formula_weight         560.54
_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                101.696(2)
_cell_angle_beta                 95.602(2)
_cell_angle_gamma                101.734(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8236(12)
_cell_length_b                   10.2628(12)
_cell_length_c                   13.9993(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1338.9(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.390
_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               7100196
First Snapshot of A Nonpolymeric Hydrogelator Interacting with its Gelling solvents
Parthasarathi Dastidar; Amitava Das; D.Amilan Jose; D.Krishna Kumar; Chemical Communications  (2005) –; doi:10.1039/b506941f

data_7100197
_publ_section_title
;
First Snapshot of A Nonpolymeric Hydrogelator
Interacting with its Gelling solvents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506941f
_journal_year                    2005
_chemical_formula_sum            'C11 H10 N4 O'
_chemical_formula_weight         214.23
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.713(6)
_cell_length_b                   6.977(3)
_cell_length_c                   10.013(4)
_cell_measurement_temperature    100(2)
_cell_volume                     957.9(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.485
_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               7100197
First Snapshot of A Nonpolymeric Hydrogelator Interacting with its Gelling solvents
Parthasarathi Dastidar; Amitava Das; D.Amilan Jose; D.Krishna Kumar; Chemical Communications  (2005) –; doi:10.1039/b506941f

data_7100198
_publ_section_title
;
First Snapshot of A Nonpolymeric Hydrogelator
Interacting with its Gelling solvents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506941f
_journal_year                    2005
_chemical_formula_sum            'C16.5 H19 N6 O3.5'
_chemical_formula_weight         357.38
_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                 100.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.073(4)
_cell_length_b                   11.793(7)
_cell_length_c                   22.678(8)
_cell_measurement_temperature    298(2)
_cell_volume                     3443(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.379
_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        'C16.50 H19 N6 O3.50'
_cod_database_code               7100198
Synthesis of bi- and tricyclic arylboronates via Cp*RuCl-catalyzed cycloaddition of ?,?-diynes with ethynylboronate
Yoshihiko Yamamoto; Kozo Hattori; Jun-ichi Ishii; Keiji Itoh; Hisao Nishiyama; Chemical Communications  (2005) –; doi:10.1039/b506977g

data_7100199
_publ_section_title
;
Synthesis of bi- and tricyclic arylboronates via
Cp*RuCl-catalyzed cycloaddition of ?,?-diynes with ethynylboronate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506977g
_journal_year                    2005
_chemical_formula_sum            'C18 H23 B O6'
_chemical_formula_weight         346.17
_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                62.7990(10)
_cell_angle_beta                 84.221(2)
_cell_angle_gamma                84.2950(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0252(4)
_cell_length_b                   12.4955(9)
_cell_length_c                   13.2849(9)
_cell_measurement_temperature    173(2)
_cell_volume                     883.45(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.301
_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               7100199
Chiral azide-bridged two-dimensional Cu(II) compounds showing a field-induced spin-flop transition
Chang Seop Hong; Sang Jun Oh; Jung Hee Yoon; Young Sin You; Chemical Communications  (2005) –; doi:10.1039/b507051a

data_7100200
_publ_section_title
;
Chiral azide-bridged two-dimensional Cu(II) compounds
showing a field-induced spin-flop transition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b507051a
_journal_year                    2005
_chemical_formula_sum            'C12 H28 Cu2 N16'
_chemical_formula_weight         523.58
_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                 93.2820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9892(2)
_cell_length_b                   6.85890(10)
_cell_length_c                   13.2344(2)
_cell_measurement_temperature    100
_cell_volume                     1086.52(3)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.600
_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               7100200
Chiral azide-bridged two-dimensional Cu(II) compounds showing a field-induced spin-flop transition
Chang Seop Hong; Sang Jun Oh; Jung Hee Yoon; Young Sin You; Chemical Communications  (2005) –; doi:10.1039/b507051a

data_7100201
_publ_section_title
;
Chiral azide-bridged two-dimensional Cu(II) compounds
showing a field-induced spin-flop transition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b507051a
_journal_year                    2005
_chemical_formula_sum            'C12 H28 Cu2 N16'
_chemical_formula_weight         523.58
_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                 93.2810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0004(4)
_cell_length_b                   6.8589(2)
_cell_length_c                   13.2287(4)
_cell_measurement_temperature    100
_cell_volume                     1087.06(6)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.600
_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               7100201