LMucko/crystallography-open-database huggingface dataset:
Syntheses of 3,4-Disubstituted Pyrroles and Furans via Lewis Acid-Promoted Semipinacol Rearrangement/Alkyne-Ketone Metathesis Reaction of (C)-2-N- or O-((3-Arylpropargyl)methyl)-Tethered 3,5,5-Trimethyl-2,3-epoxycyclohexan-1-ones
Ming-Chang P. Yeh; Ming-Nan Lin; Ching-Hsien Hsu; Chia-Jung Liang; Journal of Organic Chemistry 78 (2013) 12381–12396; doi:10.1021/jo402025z

data_4028888
_publ_section_title
;
 Syntheses of 3,4-Disubstituted Pyrroles and Furans via Lewis
 Acid-Promoted Semipinacol Rearrangement/Alkyne-Ketone Metathesis Reaction
 of (C)-2-N- or O-((3-Arylpropargyl)methyl)-Tethered
 3,5,5-Trimethyl-2,3-epoxycyclohexan-1-ones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              12381
_journal_page_last               12396
_journal_paper_doi               10.1021/jo402025z
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C23 H23 N O4 S'
_chemical_formula_weight         409.480
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2012-07-05
_audit_creation_method           SHELXL-97
_audit_update_record             2012-07-05
_cell_angle_alpha                90.000
_cell_angle_beta                 102.054(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.3831(4)
_cell_length_b                   9.8993(3)
_cell_length_c                   14.8185(5)
_cell_volume                     2063.38(11)
_refine_ls_R_factor_all          0.089
_cod_data_source_file            jo402025z_si_002.cif
_cod_data_source_block           12734
_cod_original_cell_volume        2063.4(1)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               4028888
Radical cations: reactions of 2-phenylindole with aromatic amines under anodic oxidation. β-Scission of an amino alkoxy radical
Greci, Lucedio; Tommasi, Giampaolo; Astolfi, Paola; Petrucci, Rita; Marrosu, Giancarlo; Trazza, Antonio; Sgarabotto, Paolo; Righi, Lara; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1749–; doi:10.1039/a909035e

data_7213218
_publ_section_title
;
 Radical cations: reactions of 2-phenylindole with aromatic amines under
 anodic oxidation. \b-Scission of an amino alkoxy radical
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1749
_journal_paper_doi               10.1039/a909035e
_journal_year                    2000
_chemical_compound_source        ' ......'
_chemical_formula_sum            'C28 H18 N2 O2'
_chemical_formula_weight         414.46
_chemical_name_systematic
;
2-Phenyl-3-(2-benzil)imino-3H-indole
;
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.42(5)
_cell_angle_beta                 107.21(5)
_cell_angle_gamma                84.84(5)
_cell_formula_units_Z            2.00
_cell_length_a                   9.093(2)
_cell_length_b                   14.257(3)
_cell_length_c                   8.389(2)
_cell_measurement_radiation      X
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      14.51
_cell_measurement_wavelength     1.54178
_cell_volume                     1034.0(5)
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         Cu
_diffrn_radiation_type           X
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_number            3921
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.6737
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.3312
_exptl_crystal_description       ' ......'
_exptl_crystal_F_000             432.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_number_parameters     361
_refine_ls_number_reflns         1841
_refine_ls_wR_factor_ref         0.059
_cod_data_source_file            a909035esup1.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_H-M      ' P -1          '
_cod_original_formula_sum        'O2 N2 C28 H18 '
_cod_database_code               7213218
_refine_ls_r_factor_ref          0.051
Oxidative trimerization of indole: on the formation of dications and radical cations by reaction of indole and nitrosobenzene in the presence of acids
Greci, Lucedio; Tommasi, Giampaolo; Petrucci, Rita; Marrosu, Giancarlo; Trazza, Antonio; Sgarabotto, Paolo; Righi, Lara; Alberti, Angelo; Journal of the Chemical Society, Perkin Transactions 2  (2000) 2337–; doi:10.1039/b001609h

data_7213289
_publ_section_title
;
 Oxidative trimerization of indole: on the formation of dications and
 radical cations by reaction of indole and nitrosobenzene in the presence
 of acids
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2337
_journal_paper_doi               10.1039/b001609h
_journal_year                    2000
_chemical_formula_sum            'C27 H21 N3'
_chemical_formula_weight         387.48
_chemical_name_systematic
N,N-Dimethyl-diindole[3,2-a;2,3-c]N-methylcarbazole
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_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                 100.1(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   22.465(4)
_cell_length_b                   8.017(2)
_cell_length_c                   21.376(4)
_cell_measurement_radiation      X
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298
_cell_measurement_theta_max      45
_cell_measurement_theta_min      20
_cell_measurement_wavelength     1.54178
_cell_volume                     3790.2(18)
_diffrn_ambient_temperature      298
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Cu
_diffrn_radiation_type           X
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.6248
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.3581
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1567
_refine_ls_restrained_S_obs      3.5
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.6
_refine_ls_wR_factor_ref         0.054
_reflns_number_total             7304
_cod_data_source_file            b001609hsup1.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        3790.2(20)
_cod_original_sg_symbol_H-M      ' C 2/c         '
_cod_original_formula_sum        'N3 C27 H21 '
_cod_database_code               7213289
Ba4Ti12O27: Rietveld refinement using X-ray powder diffraction data
Currao, A.; Acta Crystallographica Section C Crystal Structure Communications 55 (1999) 2–; doi:10.1107/S0108270198010919

data_2019330
_publ_section_title
;
 Ba4Ti12O27: Rietveld refinement using X-ray powder diffraction data
;
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              2
_journal_paper_doi               10.1107/S0108270198010919
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ba4 Ti12 O27'
_chemical_formula_structural     'Ba4 Ti12 O27'
_chemical_formula_sum            'Ba4 O27 Ti12'
_chemical_formula_weight         1555.85
_chemical_name_systematic
;
barium titanate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'manual editing of rietform.cif file'
_cell_angle_alpha                90
_cell_angle_beta                 109.1847(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8165(2)
_cell_length_b                   11.44680(10)
_cell_length_c                   9.92080(10)
_cell_measurement_temperature    293
_cell_volume                     2125.41(4)
_computing_cell_refinement
'PC-Rietveld Plus (Philips Electronics, 1993)'
_computing_data_collection       'PC-APD (Philips Electronics, 1997)'
_computing_data_reduction
'PC-Rietveld Plus (Philips Electronics, 1993)'
_computing_molecular_graphics    'ATOMS (Dowty, 1997)'
_computing_structure_refinement
'PC-Rietveld Plus (Philips Electronics, 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
;
                                     X'Pert (Philips, 1997)
;
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'copper x-ray tube'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.862
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.541
_refine_ls_goodness_of_fit_obs   1.541
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     90
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.541
_refine_ls_restrained_S_obs      1.541
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br1212sup1.cif
_cod_data_source_block           Ba4Ti12O27
_cod_original_formula_sum        'Ba4 Ti12 O27'
_cod_database_code               2019330
Structure of the polymer‒salt co-ordination complex [(CH2CH2O)n]∶ KCF3SO3, obtained from powder diffraction data
MacGlashan, Graham S.; Andreev, Yuri G.; Bruce, Peter G.; Journal of the Chemical Society, Dalton Transactions  (1998) 1073–; doi:10.1039/a708633d

data_7027982
_publ_contact_author
;
      Prof. Peter G. Bruce
    School of Chemistry
    The Purdie Building 
    University of St Andrews 
    Fife 
    KY16 9ST 
    Scotland 
;
_publ_section_title
;
 Structure of the polymer--salt co-ordination complex [(CH2CH2O)n]&#x2236;
 KCF3SO3, obtained from powder diffraction data
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1073
_journal_paper_doi               10.1039/a708633d
_journal_year                    1998
_chemical_formula_sum            'C3 H4 F3 K4 O4 S'
_chemical_formula_weight         232.21
_chemical_name_systematic
;
Poly Ethyleneoxide Potassium Triflouromethane Sulphonate
;
_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'
_audit_creation_date             98-03-20
_audit_creation_method           from_xtal_archive_file_using_notepad
_cell_angle_alpha                90
_cell_angle_beta                 89.28(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.981(1)
_cell_length_b                   13.436(2)
_cell_length_c                   5.933(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      5
_cell_volume                     795.6(2)
_computing_cell_refinement       'Treor (Werner)'
_computing_data_collection       'Stoe Stadi-p software - Vax'
_computing_structure_refinement  'GSAS (Larson & Von Dreel)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE Darmstadt Stadi-p'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            250
_refine_ls_goodness_of_fit_all   1.94
_refine_ls_number_constraints    39
_refine_ls_number_parameters     60
_refine_ls_number_reflns         250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .060
_refine_ls_wR_factor_all         .079
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -3
_reflns_number_total             250
_cod_data_source_file            d708633sup1.cif
_cod_data_source_block           TOZ
_cod_original_cell_volume        795.6(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'K4 C3 H4 O4 F3 S1'
_cod_database_code               7027982
A new layered perovskite, KSrNb2O6F, by powder neutron diffraction
Yoo, Chung-Yul; Hong, Kun-Pyo; Kim, Seung-Joo; Acta Crystallographica Section C Crystal Structure Communications 63 (2007) i63–5; doi:10.1107/S0108270107029563

data_2019341
_publ_section_title
;
 A new layered perovskite, KSrNb2O6F, by powder neutron diffraction
;
_journal_coeditor_code           FA3094
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              i63
_journal_page_last               5
_journal_paper_doi               10.1107/S0108270107029563
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K Sr Nb2 O6 F'
_chemical_formula_moiety         'F Nb2 O6, Sr, K'
_chemical_formula_structural     K(SrNb2O6F)
_chemical_formula_sum            'F K Nb2 O6 Sr'
_chemical_formula_weight         427.54
_chemical_name_systematic
;
potassium strontium diniobium hexaoxide fluoride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8604(2)
_cell_length_b                   22.2200(10)
_cell_length_c                   7.6932(3)
_cell_measurement_temperature    298
_cell_volume                     659.91(5)
_computing_cell_refinement       'FULLPROF (Rodr\'iguez-Carvajal, 1990)'
_computing_data_collection       'HANARO HRPD beamline software'
_computing_data_reduction        FULLPROF
_computing_molecular_graphics    ATOMS
_computing_publication_material  FULLPROF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'HANARO high-resolution powder diffractometer'
_diffrn_radiation_monochromator  Ge(331)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8371
_exptl_absorpt_coefficient_mu    0.873
_exptl_crystal_density_diffrn    4.303
_refine_diff_density_max         0.033fm/\%A^3^
_refine_diff_density_min         -0.018fm/\%A^3^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_number_constraints    0
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fa3094sup1.cif
_cod_data_source_block           I
_cod_database_code               2019341
Crystal Structure and Ionic Conductivity of Three Polymorphic Phases of Rubidium Trifluoromethyl Sulfonate, RbSO3CF3
Hildebrandt, Lars; Dinnebier, Robert; Jansen, Martin; Inorganic Chemistry 45 (2006) 3217–3223; doi:10.1021/ic0516313

data_4331829
_publ_section_title
;
 Crystal Structure and Ionic Conductivity of Three Polymorphic Phases of
 Rubidium Trifluoromethyl Sulfonate, RbSO3CF3
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3223
_journal_paper_doi               10.1021/ic0516313
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Rb S O3 C F3'
_chemical_formula_sum            'C F3 O3 Rb S'
_chemical_formula_weight         234.53
_chemical_name_common            'rubidium triflate'
_chemical_name_systematic
; 
 rubidium trifluoromethyl sulfonate
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.7569(23)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   19.9674(5)
_cell_length_b                   23.4892(7)
_cell_length_c                   5.15189(15)
_cell_measurement_temperature    298
_cell_volume                     2356.69(12)
_pd_block_id                     2005-06-14T09:09|RT_phase1|Hildebrandt,_Lars||
_pd_phase_name                   'alpha-rubidium triflate'
_cod_data_source_file            ic0516313sup1.cif
_cod_data_source_block           RT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '298 K' was changed to '298' -
the value should be numeric and without a unit
designator.

'_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 2.4.2 from 2011-04-26 (296
times).

'_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 2.4.2 from 2011-04-26 (580 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2356.68(8)
_cod_database_code               4331829
Crystal Structure and Ionic Conductivity of Three Polymorphic Phases of Rubidium Trifluoromethyl Sulfonate, RbSO3CF3
Hildebrandt, Lars; Dinnebier, Robert; Jansen, Martin; Inorganic Chemistry 45 (2006) 3217–3223; doi:10.1021/ic0516313

data_4331830
_publ_section_title
;
 Crystal Structure and Ionic Conductivity of Three Polymorphic Phases of
 Rubidium Trifluoromethyl Sulfonate, RbSO3CF3
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3223
_journal_paper_doi               10.1021/ic0516313
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Rb S O3 C F3'
_chemical_formula_sum            'C F3 O3 Rb S'
_chemical_formula_weight         234.53
_chemical_name_common            'rubidium triflate'
_chemical_name_systematic
; 
 rubidium trifluoromethyl sulfonate
;
_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                90.0
_cell_angle_beta                 104.278(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.3434(5)
_cell_length_b                   5.82833(27)
_cell_length_c                   5.19818(28)
_cell_measurement_temperature    344
_cell_volume                     303.69(3)
_pd_block_id                     2005-06-15T17:14|71C_phase1|Hildebrandt,_Lars||
_pd_phase_name                   'beta-rubidium triflate'
_cod_data_source_file            ic0516313sup2.cif
_cod_data_source_block           71C_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '344 K' was changed to '344' -
the value should be numeric and without a unit
designator.

'_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 2.4.2 from 2011-04-26 (58
times).

'_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 2.4.2 from 2011-04-26 (126 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        303.691(16)
_cod_database_code               4331830
Crystal Structure and Ionic Conductivity of Three Polymorphic Phases of Rubidium Trifluoromethyl Sulfonate, RbSO3CF3
Hildebrandt, Lars; Dinnebier, Robert; Jansen, Martin; Inorganic Chemistry 45 (2006) 3217–3223; doi:10.1021/ic0516313

data_4331831
_publ_section_title
;
 Crystal Structure and Ionic Conductivity of Three Polymorphic Phases of
 Rubidium Trifluoromethyl Sulfonate, RbSO3CF3
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3223
_journal_paper_doi               10.1021/ic0516313
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Rb S O3 C F3'
_chemical_formula_sum            'C F3 O3 Rb S'
_chemical_formula_weight         234.53
_chemical_name_common            'rubidium triflate'
_chemical_name_systematic
; 
 rubidium trifluoromethyl sulfonate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.30687(23)
_cell_length_b                   20.2424(10)
_cell_length_c                   5.94791(27)
_cell_measurement_temperature    510
_cell_volume                     638.95(5)
_pd_block_id                     2005-03-18T16:16|237F50_phase1|gRbTf___f:50||
_pd_phase_name                   'gamma-rubidium triflate'
_cod_data_source_file            ic0516313sup3.cif
_cod_data_source_block           237F50_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '510 K' was changed to '510' -
the value should be numeric and without a unit
designator.

'_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 2.4.2 from 2011-04-26 (180
times).

'_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 2.4.2 from 2011-04-26 (796 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C1.00 F3.00 O3.00 Rb S1.00'
_cod_database_code               4331831