LMucko/crystallography-open-database huggingface dataset:
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100179
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.0581
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4497
_cell_length_b                   6.3318
_cell_length_c                   17.2165
_cell_volume                     702.638
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_struct_determination_method theoretical
_cod_database_code               2100179
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100180
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.5221
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4368
_cell_length_b                   6.4313
_cell_length_c                   17.0409
_cell_volume                     695.722
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_struct_determination_method theoretical
_cod_database_code               2100180
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100181
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_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                 106.662
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0537
_cell_length_b                   5.7936
_cell_length_c                   13.8981
_cell_volume                     698.394
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_struct_determination_method theoretical
_cod_database_code               2100181
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100182
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_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                 106.973
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1137
_cell_length_b                   5.7466
_cell_length_c                   14.013
_cell_volume                     701.933
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_struct_determination_method theoretical
_cod_database_code               2100182
Structure determination of the stable anhydrous phase of α-lactose from X-ray powder diffraction
Platteau, Cyril; Lefebvre, Jacques; Affouard, Frederic; Willart, Jean-François; Derollez, Patrick; Mallet, Franck; Acta Crystallographica Section B 61 (2005) 185–191; doi:10.1107/S0108768105000455

data_2100183
_publ_section_title
;
 Structure determination of the stable anhydrous phase of \a-lactose
 from X-ray powder diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              185
_journal_page_last               191
_journal_paper_doi               10.1107/S0108768105000455
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H22 O11'
_chemical_formula_structural     '(C6 H11 O5) O (C6 H11 O5)'
_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_weight         342.30
_chemical_name_common            'stable alpha-lactose'
_chemical_name_systematic
' 4-O-beta-D-galactopyranosyl-D-glucopyranose'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                92.0279(10)
_cell_angle_beta                 106.2610(7)
_cell_angle_gamma                97.1529(8)
_cell_formula_units_Z            2
_cell_length_a                   7.65217(17)
_cell_length_b                   19.8637(5)
_cell_length_c                   4.98773(13)
_cell_measurement_temperature    293
_cell_volume                     720.18(3)
_computing_data_collection       PEAKOC
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELX97 and PARST'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius FR 590'
_diffrn_radiation_monochromator  'quartz (curved monochromator)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_theta_full        39.97
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     118
_cod_data_source_file            lc5010.cif
_cod_data_source_block           stable_anhydrous_alpha-Lactose
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2100183
Structure determination of forms I and II of phenobarbital from X-ray powder diffraction
Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique; Acta Crystallographica Section B 61 (2005) 80–88; doi:10.1107/S0108768104031143

data_2100185
_publ_section_title
;
 Structure determination of forms I and II of phenobarbital from X-ray
 powder diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              80
_journal_page_last               88
_journal_paper_doi               10.1107/S0108768104031143
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H12 N2 O3'
_chemical_formula_structural     '(C3 H2 N2 O3) (C6 H5) (C2 H5)'
_chemical_formula_sum            'C144 H144 N24 O36'
_chemical_formula_weight         2786.83
_chemical_name_common            phenobarbital
_chemical_name_systematic        ' 5-ethyl-5-phenylbarbituric acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.1849(8)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.6907(2)
_cell_length_b                   47.1248(11)
_cell_length_c                   6.80017(15)
_cell_measurement_temperature    293
_cell_volume                     3416.77(13)
_computing_data_collection       PEAKOC
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELX97 and PARST'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius FR 590'
_diffrn_radiation_monochromator  'quartz (curved monochromator)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_theta_full        39.97
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     117
_cod_data_source_file            lc5012.cif
_cod_data_source_block           Phenobarbital_Form_I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3416.76(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100185
Structure determination of forms I and II of phenobarbital from X-ray powder diffraction
Platteau, Cyril; Lefebvre, Jacques; Hemon, Stephanie; Baehtz, Carsten; Danede, Florence; Prevost, Dominique; Acta Crystallographica Section B 61 (2005) 80–88; doi:10.1107/S0108768104031143

data_2100186
_publ_section_title
;
 Structure determination of forms I and II of phenobarbital from X-ray
 powder diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              80
_journal_page_last               88
_journal_paper_doi               10.1107/S0108768104031143
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H12 N2 O3'
_chemical_formula_structural     '(C3 H2 N2 O3) (C6 H5) (C2 H5)'
_chemical_formula_sum            'C144 H144 N24 O36'
_chemical_formula_weight         2786.83
_chemical_name_common            phenobarbital
_chemical_name_systematic        ' 5-ethyl-5-phenylbarbituric acid'
_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                90.9687(9)
_cell_angle_beta                 94.4757(9)
_cell_angle_gamma                88.1533(12)
_cell_formula_units_Z            6
_cell_length_a                   10.7313(3)
_cell_length_b                   23.5112(7)
_cell_length_c                   6.78309(18)
_cell_measurement_temperature    293
_cell_volume                     1705.13(8)
_computing_data_collection       PEAKOC
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELX97 and PARST'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius FR 590'
_diffrn_radiation_monochromator  'quartz (curved monochromator)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_theta_full        39.97
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     117
_cod_data_source_file            lc5012.cif
_cod_data_source_block           Phenobarbital_Form_II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2100186
On the structure of aragonite
Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil; Acta Crystallographica Section B 61 (2005) 129–132; doi:10.1107/S0108768105005240

data_2100187
_publ_section_title
;
 On the structure of aragonite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              129
_journal_page_last               132
_journal_paper_doi               10.1107/S0108768105005240
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_chemical_name_common            aragonite
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.961830(13)
_cell_length_b                   7.96914(2)
_cell_length_c                   5.742852(15)
_cell_volume                     227.0811(10)
_diffrn_radiation_wavelength     0.49581
_cod_data_source_file            lc5015.cif
_cod_data_source_block           PMCN_SF43P_phase_1
_cod_original_cell_volume        227.0810(10)
_cod_database_code               2100187
On the structure of aragonite
Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil; Acta Crystallographica Section B 61 (2005) 129–132; doi:10.1107/S0108768105005240

data_2100188
_publ_section_title
;
 On the structure of aragonite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              129
_journal_page_last               132
_journal_paper_doi               10.1107/S0108768105005240
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'O2 Si'
_chemical_formula_weight         60.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   4.91427(12)
_cell_length_b                   4.91427
_cell_length_c                   5.4058(2)
_cell_volume                     113.060(5)
_cod_data_source_file            lc5015.cif
_cod_data_source_block           PMCN_SF43P_phase_2
_cod_original_cell_volume        113.059(3)
_cod_database_code               2100188
On the structure of aragonite
Caspi, El'ad N.; Pokroy, Boaz; Lee, Peter L.; Quintana, John P.; Zolotoyabko, Emil; Acta Crystallographica Section B 61 (2005) 129–132; doi:10.1107/S0108768105005240

data_2100189
_publ_section_title
;
 On the structure of aragonite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              129
_journal_page_last               132
_journal_paper_doi               10.1107/S0108768105005240
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.9870(6)
_cell_length_b                   4.987
_cell_length_c                   17.058(2)
_cell_volume                     367.40(6)
_cod_data_source_file            lc5015.cif
_cod_data_source_block           PMCN_SF43P_phase_3
_cod_original_cell_volume        367.41(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2100189
Determination of the low-temperature structure of hexamethylbenzene
Stride, J.A.; Acta Crystallographica Section B 61 (2005) 200–206; doi:10.1107/S0108768104034007

data_2100191
_publ_section_title
;
 Determination of the low-temperature structure of hexamethylbenzene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               206
_journal_paper_doi               10.1107/S0108768104034007
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         C6(CD3)6
_chemical_formula_sum            'C12 D18'
_chemical_formula_weight         180.38
_chemical_name_common            d-hexamethylbenzene
_chemical_name_systematic        1,2,3,4,5,6-hexadeuteromethylbenzene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.012(15)
_cell_angle_beta                 90.116(19)
_cell_angle_gamma                90.266(13)
_cell_formula_units_Z            1
_cell_length_a                   6.1934(10)
_cell_length_b                   6.2008(13)
_cell_length_c                   6.2102(9)
_cell_volume                     238.49(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      80
_diffrn_radiation_type           'monchromatic beam'
_diffrn_radiation_wavelength     1.594
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   4.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_number_total             934
_cod_data_source_file            lc5016.cif
_cod_data_source_block           HMB_80_REDO_publ
_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 (48 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 (48
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 (27 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        238.495(15)
_cod_database_code               2100191