LMucko/crystallography-open-database huggingface dataset:
Silver(ii) triflate with one-dimensional [Ag(ii)(SO3CF3)4/2]\ιnfty chains hosting antiferromagnetism
Malinowski, Przemysław J.; Mazej, Zoran; Derzsi, Mariana; Jagličić, Zvonko; Szydłowska, Jadwiga; Gilewski, Tomasz; Grochala, Wojciech; CrystEngComm 13 (2011) 6871–; doi:10.1039/c1ce05712j

data_7206709
_publ_section_title
;
 Silver(ii) triflate with one-dimensional [Ag(ii)(SO3CF3)4/2]\\infty
 chains hosting antiferromagnetism
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6871
_journal_paper_doi               10.1039/c1ce05712j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'Ag S2 O6 C2 F6'
_chemical_formula_structural     Ag(SO3CF3)2
_chemical_formula_sum            'C2 Ag F6 O6 S2'
_chemical_formula_weight         406
_chemical_name_common            'Silver (II) triflate'
_chemical_name_systematic        'Silver (II) trifluoromethanesulfonate'
_space_group_IT_number           2
_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                79.955(14)
_cell_angle_beta                 75.771(16)
_cell_angle_gamma                61.571(17)
_cell_formula_units_Z            1
_cell_length_a                   4.9117(11)
_cell_length_b                   5.1136(10)
_cell_length_c                   11.033(3)
_cell_measurement_temperature    293
_cell_volume                     235.68(10)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8 DISCOVER'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    22.544
_exptl_crystal_density_diffrn    2.8596
_exptl_crystal_F_000             364
_pd_char_colour                  brown
_pd_meas_2theta_range_inc        0.018
_pd_meas_2theta_range_max        74.997
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        3797
_pd_proc_2theta_range_inc        0.018
_pd_proc_2theta_range_max        74.997
_pd_proc_2theta_range_min        6.715
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0381
_pd_proc_ls_prof_wR_expected     0.0227
_pd_proc_ls_prof_wR_factor       0.0500
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.48
_refine_ls_goodness_of_fit_all   2.20
_refine_ls_number_constraints    0
_refine_ls_number_parameters     63
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0393
_refine_ls_shift/su_max          0.0354
_refine_ls_shift/su_mean         0.0066
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c1ce05712j.txt
_cod_data_source_block           I
_cod_original_formula_sum        'C2 Ag1 F6 O6 S2'
_cod_database_code               7206709
Crystal Structure of Ammonia Monohydrate Phase II
Fortes, A. Dominic; Suard, Emmanuelle; Lemée-Cailleau, Marie-Hélène; Pickard, Christopher J.; Needs, Richard J.; Journal of the American Chemical Society 131 (2009) 13508–13515; doi:10.1021/ja9052569

data_4105040
_publ_contact_author_address
'Department of Earth Sciences, University College London'
_publ_contact_author_email       andrew.fortes@ucl.ac.uk
_publ_contact_author_name        'Dr A. Dominic Fortes'
_publ_contact_author_phone       '+44(0)20 7679 2383'
_publ_section_title
;
 Crystal Structure of Ammonia Monohydrate Phase II
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13508
_journal_page_last               13515
_journal_paper_doi               10.1021/ja9052569
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'Part of sample environment'
_chemical_formula_analytical     Cu
_chemical_formula_sum            Cu
_chemical_formula_weight         63.55
_chemical_name_common            copper
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_author_name               'Fortes AD'
_audit_creation_date             2009-06-16T20:35
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.58191(23)
_cell_length_b                   3.58191
_cell_length_c                   3.58191
_cell_measurement_temperature    180
_cell_volume                     45.956(3)
_pd_block_id
2009-06-16T20:35|AMH2_FOX_PBCA_RIETVE_phase4|Fortes_AD||
_pd_phase_name                   Copper
_cod_data_source_file            ja9052569_si_002_1.cif
_cod_data_source_block           AMH2_FOX_PBCA_RIETVE_phase_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (12 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (66
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        45.956(9)
_cod_database_code               4105040
_cod_database_fobs_code          4105040
Crystal Structure of Ammonia Monohydrate Phase II
Fortes, A. Dominic; Suard, Emmanuelle; Lemée-Cailleau, Marie-Hélène; Pickard, Christopher J.; Needs, Richard J.; Journal of the American Chemical Society 131 (2009) 13508–13515; doi:10.1021/ja9052569

data_4105041
_publ_contact_author_address
'Department of Earth Sciences, University College London'
_publ_contact_author_email       andrew.fortes@ucl.ac.uk
_publ_contact_author_name        'Dr A. Dominic Fortes'
_publ_contact_author_phone       '+44(0)20 7679 2383'
_publ_section_title
;
 Crystal Structure of Ammonia Monohydrate Phase II
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13508
_journal_page_last               13515
_journal_paper_doi               10.1021/ja9052569
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'Aldrich Chemical Co. ND3 + D2O'
_chemical_formula_analytical     ND3.D2O
_chemical_formula_sum            'D5 N O'
_chemical_formula_weight         40.08
_chemical_melting_point          194.15
_chemical_name_common            'ammonia monohydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_author_name               'Fortes AD'
_audit_creation_date             2009-06-16T20:35
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   18.8285(4)
_cell_length_b                   6.94145(16)
_cell_length_c                   6.84492(16)
_cell_measurement_temperature    180
_cell_volume                     894.61(3)
_computing_structure_solution    'FOX 1.6.99'
_exptl_crystal_density_diffrn    1.18756
_pd_block_id
2009-06-16T20:35|AMH2_FOX_PBCA_RIETVE_phase6|Fortes_AD||
_pd_phase_name                   'AMH II from FOX'
_cod_data_source_file            ja9052569_si_002_2.cif
_cod_data_source_block           AMH2_FOX_PBCA_RIETVE_phase_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (44 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        894.613(27)
_cod_database_code               4105041
_cod_database_fobs_code          4105040
Crystal structure and phase transition in the perovskite-type layer molecular composite NH~3~-(CH~2~)~4~-NH~3~ PbC1~4~
Christian Courseille; NGuyen Ba Chanh; Thierry Maris; Abdelaziz Daoud; Younes Abid; Michel Laguerre; Physica Statu Solidi A 143 (1994) 203–214; doi:10.1002/pssa.2211430202

data_1501643
_publ_section_title
;
 Crystal structure and phase transition in the perovskite-type layer
 molecular composite NH~3~-(CH~2~)~4~-NH~3~ PbC1~4~
;
_journal_name_full               'Physica Statu Solidi A'
_journal_page_first              203
_journal_page_last               214
_journal_paper_doi               10.1002/pssa.2211430202
_journal_volume                  143
_journal_year                    1994
_chemical_formula_sum            'C4 H14 Cl4 N2 Pb'
_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                 94.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.944(2)
_cell_length_b                   7.772(5)
_cell_length_c                   19.761(8)
_cell_volume                     1215.7(10)
_exptl_crystal_colour            colorless
_cod_data_source_file            deposit.cif
_cod_data_source_block           2C4CuRT
_cod_original_cell_volume        1215.71
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C4 H14 N2 Pb Cl4'
_cod_database_code               1501643
Total Synthesis of Vinigrol
Thomas J. Maimone; Jun Shi; Shinji Ashida; Phil S. Baran; Journal of the American Chemical Society 131 (2009) 17066–17067; doi:10.1021/ja908194b

data_4105421
_publ_section_title
;
 Total Synthesis of Vinigrol
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17066
_journal_page_last               17067
_journal_paper_doi               10.1021/ja908194b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C20 H36 O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.919(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0730(10)
_cell_length_b                   14.0253(12)
_cell_length_c                   26.088(3)
_cell_volume                     3666.0(6)
_cod_data_source_file            ja908194b_si_002.cif
_cod_data_source_block           baran119
_cod_original_cell_volume        3665.98
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4105421
Total Synthesis of Vinigrol
Thomas J. Maimone; Jun Shi; Shinji Ashida; Phil S. Baran; Journal of the American Chemical Society 131 (2009) 17066–17067; doi:10.1021/ja908194b

data_4105422
_publ_section_title
;
 Total Synthesis of Vinigrol
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17066
_journal_page_last               17067
_journal_paper_doi               10.1021/ja908194b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C19 H26 Br N O2'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8820(12)
_cell_length_b                   13.881(2)
_cell_length_c                   31.693(5)
_cell_volume                     3467.5(9)
_cod_data_source_file            ja908194b_si_003.cif
_cod_data_source_block           baran58
_cod_original_cell_volume        3467.53
_cod_original_formula_sum        'C19 H26 N O2 Br'
_cod_database_code               4105422
Exceptional Ion-Exchange Selectivity in a Flexible Open Framework Lanthanum(III) tetrakisphosphonate
Monika Plabst; Lynne B. McCusker; Thomas Bein; Journal of the American Chemical Society 131 (2009) 18112–18118; doi:10.1021/ja904636y

data_4105466
_publ_section_title
;
 Exceptional Ion-Exchange Selectivity in a Flexible Open Framework
 Lanthanum(III) tetrakisphosphonate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18112
_journal_page_last               18118
_journal_paper_doi               10.1021/ja904636y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C8 H6 La Na O12 P4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.7(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1510(1)
_cell_length_b                   22.7160(2)
_cell_length_c                   10.1132(2)
_cell_volume                     1614(3)
_pd_proc_ls_prof_wR_expected     0.075
_pd_proc_ls_prof_wR_factor       0.086
_refine_ls_R_factor_all          0.055
_cod_data_source_file            ja904636y_si_001.cif
_cod_data_source_block           NaLa(H4L)_dehyd
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H6 O12 P4 La Na'
_cod_database_code               4105466
Monoclinic honeycomb-layered compound Li3Ni2SbO6: preparation, crystal structure and magnetic properties.
Zvereva, Elena A.; Evstigneeva, Maria A.; Nalbandyan, Vladimir B.; Savelieva, Olga A.; Ibragimov, Sergey A.; Volkova, Olga S.; Medvedeva, Larisa I.; Vasiliev, Alexander N.; Klingeler, Ruediger; Buechner, Bernd; Dalton transactions (Cambridge, England : 2003) 41 (2012) 572–580; doi:10.1039/c1dt11322d

data_7017668
_publ_section_title
;
 Monoclinic honeycomb-layered compound Li3Ni2SbO6: preparation, crystal
 structure and magnetic properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              572
_journal_page_last               580
_journal_paper_doi               10.1039/c1dt11322d
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source
;
Solid State Synthesis
;
_chemical_formula_structural     Li3Ni2SbO6
_chemical_formula_sum            'Li3 Ni2 O6 Sb'
_chemical_formula_weight         355.949
_chemical_name_common
;
Lithium Nickel Antimonate
;
_chemical_name_structure_type
;
Li3Zn2SbO6
;
_chemical_name_systematic
;
Lithium Nickel Antimony Oxide
;
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             11-06-18
_audit_creation_method           'from EXP file using GSAS2'
_audit_update_record
;
11-06-18

2011-07-19 # Formatted by publCIF
;
_cell_angle_alpha                90.000
_cell_angle_beta                 109.695(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.1828(2)
_cell_length_b                   8.9678(3)
_cell_length_c                   5.1578(2)
_cell_measurement_temperature    298
_cell_volume                     225.702(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.5406
_refine_ls_goodness_of_fit_all   1.15
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.2
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            c1dt11322d.txt
_cod_data_source_block           Li3Ni2SbO6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (81
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (293 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        225.702(16)
_cod_original_sg_symbol_Hall     -C_2y
_cod_database_code               7017668
Multicomponent approaches to 8-carboxylnaphthyl-functionalized pyrazolo[3,4-b]pyridine derivatives.
Hao, Yan; Xu, Xiao-Ping; Chen, Tao; Zhao, Li-Li; Ji, Shun-Jun; Organic & biomolecular chemistry 10 (2012) 724–728; doi:10.1039/c1ob06624b

data_7152186
_publ_section_title
;
 Multicomponent approaches to 8-carboxylnaphthyl-functionalized
 pyrazolo[3,4-b]pyridine derivatives.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              724
_journal_page_last               728
_journal_paper_doi               10.1039/c1ob06624b
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         ' C34 H23 N5 O2 (C3 H7 N1 O1)'
_chemical_formula_sum            'C37 H30 N6 O3'
_chemical_formula_weight         606.67
_chemical_melting_point_gt       573
_chemical_name_common
;
8-(5-cyano-3-methyl-6-(1-methyl-1H-indol-3-yl)-1-phenyl-1H-pyrazolo
[3,4-b]pyridin-4-yl)-1-naphthoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 99.660(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3442(11)
_cell_length_b                   19.9830(18)
_cell_length_c                   13.8952(13)
_cell_volume                     3105.3(5)
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.47
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_preparation       C3H7NO
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1810
_cod_data_source_file            c1ob06624b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C37 H30 N6 O3 '
_cod_database_code               7152186
O/N ordering in the structure of Ca3Si2O4N2 and the luminescence properties of the Ce3+ doped material
Wang, Xiao-Ming; Wang, Chun-Hai; Wu, M. M.; Wang, Y. X.; Jing, Xi-Ping; Journal of Materials Chemistry 22 (2012) 3388–; doi:10.1039/c2jm13852b

data_7207314
_publ_section_title
;
 O/N ordering in the structure of Ca3Si2O4N2 and the luminescence
 properties of the Ce3+ doped material
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3388
_journal_paper_doi               10.1039/c2jm13852b
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'Ca3 N2 O4 Si2'
_chemical_formula_sum            'Ca3 N2 O4 Si2'
_chemical_formula_weight         268.42
_chemical_name_systematic        ?
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   15.07392
_cell_length_b                   15.07392
_cell_length_c                   15.07392
_cell_measurement_temperature    293
_cell_volume                     3425.142
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    3.123
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0144
_pd_meas_2theta_range_max        119.9876
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5829
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_profile_function     PV-TCHZ
_pd_proc_ls_prof_R_factor        0.0470
_pd_proc_ls_prof_wR_expected     0.0506
_pd_proc_ls_prof_wR_factor       0.0735
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