LMucko/crystallography-open-database huggingface dataset:
Determination of the low-temperature structure of hexamethylbenzene
Stride, J.A.; Acta Crystallographica Section B 61 (2005) 200–206; doi:10.1107/S0108768104034007

data_2100192
_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                90.00(2)
_cell_angle_beta                 90.06(3)
_cell_angle_gamma                90.195(18)
_cell_formula_units_Z            1
_cell_length_a                   6.2055(15)
_cell_length_b                   6.212(2)
_cell_length_c                   6.2214(11)
_cell_volume                     239.82(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      110
_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   4.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_number_total             949
_cod_data_source_file            lc5016.cif
_cod_data_source_block           HMB_100_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        239.810(15)
_cod_database_code               2100192
Determination of the low-temperature structure of hexamethylbenzene
Stride, J.A.; Acta Crystallographica Section B 61 (2005) 200–206; doi:10.1107/S0108768104034007

data_2100193
_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                90.00(4)
_cell_angle_beta                 90.02(5)
_cell_angle_gamma                90.17(2)
_cell_formula_units_Z            1
_cell_length_a                   6.211(2)
_cell_length_b                   6.219(3)
_cell_length_c                   6.2257(19)
_cell_volume                     240.47(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      125
_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   4.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          4.58
_refine_ls_shift/su_mean         0.68
_reflns_number_total             955
_cod_data_source_file            lc5016.cif
_cod_data_source_block           HMB_125_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        240.466(17)
_cod_database_code               2100193
Determination of the low-temperature structure of hexamethylbenzene
Stride, J.A.; Acta Crystallographica Section B 61 (2005) 200–206; doi:10.1107/S0108768104034007

data_2100194
_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                90.00(2)
_cell_angle_beta                 90.02(2)
_cell_angle_gamma                90.139(16)
_cell_formula_units_Z            1
_cell_length_a                   6.2157(12)
_cell_length_b                   6.2221(18)
_cell_length_c                   6.2284(12)
_cell_volume                     240.88(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      129
_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   2.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_reflns_number_total             954
_cod_data_source_file            lc5016.cif
_cod_data_source_block           HMB_129_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        240.88(3)
_cod_database_code               2100194
Determination of the low-temperature structure of hexamethylbenzene
Stride, J.A.; Acta Crystallographica Section B 61 (2005) 200–206; doi:10.1107/S0108768104034007

data_2100195
_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                90.01(4)
_cell_angle_beta                 90.03(3)
_cell_angle_gamma                90.12(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2183(19)
_cell_length_b                   6.222(3)
_cell_length_c                   6.2281(18)
_cell_volume                     240.97(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      132
_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   4.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_number_total             955
_cod_data_source_file            lc5016.cif
_cod_data_source_block           HMB_132_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        240.976(18)
_cod_database_code               2100195
Determination of the low-temperature structure of hexamethylbenzene
Stride, J.A.; Acta Crystallographica Section B 61 (2005) 200–206; doi:10.1107/S0108768104034007

data_2100196
_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                103.816(12)
_cell_angle_beta                 98.460(12)
_cell_angle_gamma                100.057(11)
_cell_formula_units_Z            1
_cell_length_a                   5.2360(8)
_cell_length_b                   6.1845(8)
_cell_length_c                   7.9520(10)
_cell_volume                     241.36(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      140
_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   2.72
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_reflns_number_total             950
_cod_data_source_file            lc5016.cif
_cod_data_source_block           HMB_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 (54 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 (54
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_database_code               2100196
X-Ray powder diffraction structure determination of γ-butyrolactone at 180 K. Phase problem solution from the lattice energy minimization with two independent molecules.
Papoular, Robert J; Allouchi, Hassan; Chagnes, Alexandre; Dzyabchenko, Alexander V; Carre, Bernard; Lemordant, Daniel; Agafonov, Viatcheslav; Acta Crystallographica, Section B 61 (2005) –; doi:

data_2100197
_publ_section_title
;
X-Ray powder diffraction  structure determination of \g-butyrolactone
at 180 K. Phase problem solution from the lattice energy minimization
with two independent molecules.
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'C4 H6 O2'
_chemical_formula_moiety         'C4 H6 O2'
_chemical_formula_structural     'C4 H6 O2'
_chemical_formula_sum            'C4 H6 O2'
_chemical_formula_weight         86.08
_chemical_name_common            'gamma butyrolactone'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.2908(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.1282(4)
_cell_length_b                   10.2303(5)
_cell_length_c                   8.31325(35)
_cell_measurement_temperature    180
_cell_volume                     859.95(7)
_exptl_crystal_density_diffrn    1.33
_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 (62 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2100197
Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets
Messerschmidt, Marc; Scheins, Stephan; Luger, Peter; Acta Crystallographica, Section B: Structural Science 61 (2005) 115–121; doi:10.1107/s0108768104032781

data_2100198
_publ_section_title
;
 Charge density of (--)-strychnine from 100 to 15 K,
 a comparison of four data sets
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              115
_journal_page_last               121
_journal_paper_doi               10.1107/s0108768104032781
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'C21 H22 N2 O2'
_chemical_formula_moiety         'C21 H22 N2 O2'
_chemical_formula_sum            'C21 H22 N2 O2'
_chemical_formula_weight         334.41
_chemical_name_common            Strychnine
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3090(10)
_cell_length_b                   11.7850(10)
_cell_length_c                   12.0020(10)
_cell_measurement_temperature    100
_cell_volume                     1599.651
_diffrn_ambient_temperature      100
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18
;
_cod_database_code               2100198
Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets
Messerschmidt, Marc; Scheins, Stephan; Luger, Peter; Acta Crystallographica, Section B: Structural Science 61 (2005) 115–121; doi:10.1107/s0108768104032781

data_2100199
_publ_section_title
;
 Charge density of (--)-strychnine from 100 to 15 K,
 a comparison of four data sets
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              115
_journal_page_last               121
_journal_paper_doi               10.1107/s0108768104032781
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'C21 H22 N2 O2'
_chemical_formula_moiety         'C21 H22 N2 O2'
_chemical_formula_sum            'C21 H22 N2 O2'
_chemical_formula_weight         334.41
_chemical_name_common            Strychnine
_chemical_name_systematic        Strychnine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3260(10)
_cell_length_b                   11.7650(10)
_cell_length_c                   11.9940(10)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    25
_cell_measurement_theta_max      37.676
_cell_measurement_theta_min      2.422
_cell_volume                     1598.2(2)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_ambient_temperature      25
_diffrn_radiation_monochromator  graphit
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_F_000             712
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9299
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.0034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0182
_cod_data_source_file            lc5019.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18
;
_cod_original_cell_volume        1598.232
_cod_database_code               2100199
Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets
Messerschmidt, Marc; Scheins, Stephan; Luger, Peter; Acta Crystallographica, Section B: Structural Science 61 (2005) 115–121; doi:10.1107/s0108768104032781

data_2100200
_publ_section_title
;
 Charge density of (--)-strychnine from 100 to 15 K,
 a comparison of four data sets
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              115
_journal_page_last               121
_journal_paper_doi               10.1107/s0108768104032781
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'C21 H22 N2 O2'
_chemical_formula_moiety         'C21 H22 N2 O2'
_chemical_formula_sum            'C21 H22 N2 O2'
_chemical_formula_weight         334.41
_chemical_name_common            Strychnine
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3090(10)
_cell_length_b                   11.7850(10)
_cell_length_c                   12.0020(10)
_cell_measurement_temperature    100
_cell_volume                     1599.651
_diffrn_ambient_temperature      100
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18
;
_cod_database_code               2100200