LMucko/crystallography-open-database huggingface dataset:
30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
Prof. Clemente Dore Augusto; Prof. Marzotto Armando; Acta Crystallographica Section B 60 (2004) 287–292; doi:10.1107/S0108768104006391

data_2102535
_publ_section_title
;
 30 Space-group corrections: two examples of false polymorphism and one
 of incorrect interpretation of the fine details of an IR spectrum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768104006391
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C46 H34, 2(C H Cl3)'
_chemical_formula_sum            'C48 H36 Cl6'
_chemical_formula_weight         825.47
_chemical_name_systematic
;
bis(1,4-Dimethyl-9-triptycyl)ethyne chloroform solvate
;
_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'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 114.773(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.592(2)
_cell_length_b                   8.642(2)
_cell_length_c                   16.677(2)
_cell_measurement_temperature    0
_cell_volume                     2040.4(6)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'nt Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             780
_refine_ls_abs_structure_Flack   nne
_refine_ls_extinction_method     ' ?               '
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            bs0022.cif
_cod_data_source_block           28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2102535
30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
Prof. Clemente Dore Augusto; Prof. Marzotto Armando; Acta Crystallographica Section B 60 (2004) 287–292; doi:10.1107/S0108768104006391

data_2102537
_publ_section_title
;
 30 Space-group corrections: two examples of false polymorphism and one
 of incorrect interpretation of the fine details of an IR spectrum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768104006391
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C6 H18 Cl2 N2 Pd'
_chemical_formula_sum            'C6 H18 Cl2 N2 Pd'
_chemical_formula_weight         295.54
_chemical_name_systematic
;
bis(n-propylamine)dichloropalladium(II)
;
_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'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 92.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.929(2)
_cell_length_b                   8.437(2)
_cell_length_c                   7.542(2)
_cell_measurement_temperature    0
_cell_volume                     567.6(2)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'nt Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             296
_refine_ls_abs_structure_Flack   nne
_refine_ls_extinction_method     ' ?               '
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            bs0022.cif
_cod_data_source_block           30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2102537
Structure of a high-pressure phase of vanadium pentoxide, β-V~2~O~5~
Filonenko, V. P.; Sundberg, M.; Werner, P.-E.; Zibrov, I. P.; Acta Crystallographica Section B 60 (2004) 375–381; doi:10.1107/S0108768104012881

data_2102582
_publ_section_title
;
 Structure of a high-pressure phase of vanadium pentoxide, \b-V~2~O~5~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              375
_journal_page_last               381
_journal_paper_doi               10.1107/S0108768104012881
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     V2O5
_chemical_formula_moiety         'O5 V2'
_chemical_formula_sum            'O5 V2'
_chemical_formula_weight         181.88
_chemical_name_common            'vanadium pentoxide'
_chemical_name_systematic
;
divanadium pentoxide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.069(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.1140(2)
_cell_length_b                   3.57177(10)
_cell_length_c                   6.28460(17)
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2.5
_cell_volume                     159.689(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'neutron powder diffractometer, NPD'
_diffrn_measurement_method       'profile data from theta-2theta scans'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.47
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            379
_diffrn_reflns_theta_max         66.72
_exptl_absorpt_coefficient_mu    0.0104
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.7830(10)
_exptl_crystal_density_meas      3.603(7)
_exptl_crystal_density_method    pycnometrical
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_number_parameters     42
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Inet
_reflns_number_observed          379
_reflns_number_total             379
_cod_data_source_file            sn0038.cif
_cod_data_source_block           I
_cod_original_cell_volume        159.690(10)
_cod_original_sg_symbol_H-M      'P 21/ m'
_cod_database_code               2102582
Structure of a high-pressure phase of vanadium pentoxide, β-V~2~O~5~
Filonenko, V. P.; Sundberg, M.; Werner, P.-E.; Zibrov, I. P.; Acta Crystallographica Section B 60 (2004) 375–381; doi:10.1107/S0108768104012881

data_2102583
_publ_section_title
;
 Structure of a high-pressure phase of vanadium pentoxide, \b-V~2~O~5~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              375
_journal_page_last               381
_journal_paper_doi               10.1107/S0108768104012881
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     V2O5
_chemical_formula_moiety         'O5 V2'
_chemical_formula_sum            'O5 V2'
_chemical_formula_weight         181.88
_chemical_name_common            'vanadium pentoxide'
_chemical_name_systematic
;
divanadium pentoxide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.069(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.1140(2)
_cell_length_b                   3.57177(10)
_cell_length_c                   6.28460(17)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2.5
_cell_volume                     159.689(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Stoe Stadi/P'
_diffrn_radiation_monochromator  'Ge (111)'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            160
_exptl_absorpt_coefficient_mu    48.243
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.7830(10)
_exptl_crystal_density_meas      3.603(7)
_exptl_crystal_density_method    pycnometrical
_exptl_crystal_F_000             172.0
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_number_parameters     49
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Inet
_reflns_number_observed          160
_reflns_number_total             160
_cod_duplicate_entry             2102582
_cod_data_source_file            sn0038.cif
_cod_data_source_block           II
_cod_original_cell_volume        159.690(10)
_cod_original_sg_symbol_H-M      'P 21/ m'
_cod_database_code               2102583
Structures of Fe^II^ spin-crossover complexes from synchrotron powder-diffraction data
Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F.; Schenk, Henk; Haasnoot, Jaap G.; Acta Crystallographica Section B 60 (2004) 528–538; doi:10.1107/S0108768104015356

data_2102634
_publ_section_title
;
 Structures of Fe^II^ spin-crossover complexes from synchrotron
 powder-diffraction data
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              528
_journal_page_last               538
_journal_paper_doi               10.1107/S0108768104015356
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C18 H30 Fe I6 N24, 2(B F4) '
_chemical_formula_sum            'C18 H30 B2 F8 Fe I6 N24'
_chemical_formula_weight         1573.50
_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                90.00000
_cell_angle_beta                 90.3080(11)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   12.64250(19)
_cell_length_b                   18.0349(3)
_cell_length_c                   10.64881(15)
_cell_measurement_temperature    293
_cell_volume                     2427.96(6)
_computing_publication_material  'xtal BONDLA CIFIO'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75003
_exptl_crystal_density_diffrn    2.152
_cod_data_source_file            na5021.cif
_cod_data_source_block           feteei
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C18 H30 B2 F8 Fe1 I6 N24'
_cod_database_code               2102634
Structures of Fe^II^ spin-crossover complexes from synchrotron powder-diffraction data
Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F.; Schenk, Henk; Haasnoot, Jaap G.; Acta Crystallographica Section B 60 (2004) 528–538; doi:10.1107/S0108768104015356

data_2102635
_publ_section_title
;
 Structures of Fe^II^ spin-crossover complexes from synchrotron
 powder-diffraction data
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              528
_journal_page_last               538
_journal_paper_doi               10.1107/S0108768104015356
_journal_volume                  60
_journal_year                    2004
_chemical_formula_sum            'C18 H30 B2 F8 Fe I6 N24'
_chemical_formula_weight         1573.50
_chemical_name_systematic        ' ?'
_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                90.0
_cell_angle_beta                 90.5991(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.3177(3)
_cell_length_b                   17.6766(4)
_cell_length_c                   10.4685(3)
_cell_volume                     2279.23(10)
_cod_data_source_file            na5021.cif
_cod_data_source_block           TEEI90RRLAST_phase_1
_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 (46
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 2.4.1 from 2010-06-29 (84 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (46
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 2.4.1 from 2010-06-29 (84 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2279.25342
_cod_original_formula_sum        'C18 H30 B2 F8 Fe1 I6 N24'
_cod_database_code               2102635
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102652
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.9863(2)
_cell_length_b                   4.9863(2)
_cell_length_c                   13.2142(7)
_cell_volume                     284.53(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-1
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102652
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102653
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.9106(2)
_cell_length_b                   4.9106(2)
_cell_length_c                   13.2286(9)
_cell_volume                     276.26(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-2
_cod_original_cell_volume        276.25(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102653
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102654
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.8593(2)
_cell_length_b                   4.8593(2)
_cell_length_c                   13.2329(9)
_cell_volume                     270.60(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-3
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102654
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102655
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7860(3)
_cell_length_b                   4.7860(3)
_cell_length_c                   13.2370(10)
_cell_volume                     262.58(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-4
_cod_original_cell_volume        262.59(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102655