LMucko/crystallography-open-database huggingface dataset:
Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene System
Olszewski, Piotr K.; Stadnicka, Katarzyna; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 98–103; doi:10.1107/S0108270194007742

data_2003176
_publ_section_title
;
 Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene System
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              98
_journal_page_last               103
_journal_paper_doi               10.1107/S0108270194007742
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C22 H21 N3 O'
_chemical_formula_structural     'C22 H21 N3 O'
_chemical_formula_sum            'C22 H21 N3 O'
_chemical_formula_weight         343.42
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.989(3)
_cell_length_b                   9.6878(11)
_cell_length_c                   41.670(4)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.2
_cell_volume                     3628.8(13)
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.620
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.109
_refine_ls_extinction_coef       0.00048(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_shift/esd_max         0.000
_cod_database_code               2003176
(5S,SS)-7-Methyl-8-p-toluenesulfinyl-1,6-dioxaspiro[4.5]dec-7-ene
Retoux, R.; Hayes, P.; Maignan, C.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 93–94; doi:10.1107/S0108270194007298

data_2003177
_publ_section_title
;
 (5S,SS)-7-Methyl-8-p-toluenesulfinyl-1,6-dioxaspiro[4.5]dec-7-ene
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              93
_journal_page_last               94
_journal_paper_doi               10.1107/S0108270194007298
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H20 O3 S'
_chemical_formula_weight         292.37
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9680(14)
_cell_length_b                   8.1104(11)
_cell_length_c                   23.761(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      12.6
_cell_volume                     1535.5(4)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.205
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.741
_exptl_crystal_size_mid          0.471
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.237
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.10(11)
_refine_ls_extinction_coef       0.0069(39)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_shift/esd_max         -0.094
_cod_database_code               2003177
_cod_duplicate_entry 2000012
The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide: (1S,2R,3S,R~s~)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
Gosselin, P.; Bonfand, E.; Maignan, C.; Retoux, R.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 94–96; doi:10.1107/S0108270194007304

data_2003178
_publ_section_title
;
 The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide:
 (1S,2R,3S,R~s~)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              94
_journal_page_last               96
_journal_paper_doi               10.1107/S0108270194007304
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H17 N O3 S'
_chemical_formula_sum            'C16 H17 N O3 S'
_chemical_formula_weight         303.37
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5143(7)
_cell_length_b                   11.8171(6)
_cell_length_c                   14.7520(9)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.7
_cell_measurement_theta_min      12.75
_cell_volume                     1484.3(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.217
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.532
_exptl_crystal_size_min          0.456
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.070
_cod_database_code               2003178
Diethyl Methano-C~60~-fullerene-61,61-dicarboxylate Chloroform Solvate at 193 K, C~60~C(CO~2~C~2~H~5~)~2~.CHCl~3~
E. F. Paulus; C. Bingel; Acta Crystallographica C 51 (1995) 143–146; doi:10.1107/S0108270194009728

data_2003180
_publ_section_title
;
Diethyl Methano-C~60~-fullerene-61,61-dicarboxylate Chloroform Solvate 
at 193 K, C~60~C(CO~2~C~2~H~5~)~2~.CHCl~3~
;
_journal_coeditor_code           SE1063
_journal_issue                   1
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              143
_journal_page_last               146
_journal_paper_doi               10.1107/S0108270194009728
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C68 H11 Cl3 O4'
_chemical_formula_weight         998.12
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.965(6)
_cell_angle_beta                 104.131(7)
_cell_angle_gamma                90.482(8)
_cell_formula_units_Z            4
_cell_length_a                   13.665(1)
_cell_length_b                   14.680(2)
_cell_length_c                   19.539(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      5.5
_cell_volume                     3784.9(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.312
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      1.72
_exptl_crystal_density_method    'in aqueous K~2~HgI~4~'
_exptl_crystal_description       'rectangular columns'
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.620
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.072
_cod_database_code               2003180
A Dinitrato(diphenylphenanthroline)palladium(II) Complex
Törnroos, Karl W.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 238–242; doi:10.1107/S0108270194008887

data_2003183
_publ_section_title
;
 A Dinitrato(diphenylphenanthroline)palladium(II) Complex
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              238
_journal_page_last               242
_journal_paper_doi               10.1107/S0108270194008887
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H22 N4 O7 Pd1 S1'
_chemical_formula_sum            'C26 H22 N4 O7 Pd S'
_chemical_formula_weight         640.94
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                72.47(1)
_cell_angle_beta                 84.54(1)
_cell_angle_gamma                69.54(1)
_cell_formula_units_Z            2
_cell_length_a                   8.785(2)
_cell_length_b                   11.233(2)
_cell_length_c                   14.555(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    153(1)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.1
_cell_volume                     1283.1(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.859
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.94
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_shift/esd_max         <0.001
_cod_original_formula_sum        'C26 H22 N4 O7 Pd1 S1'
_cod_database_code               2003183
Oxime of 1-Methyl-3-trifluoroacetylpyrrolidin-2-one
Tinant, Bernard; Declercq, Jean-Paul; Bouillon, Jean-Philippe; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 270–272; doi:10.1107/S0108270194010930

data_2003185
_publ_section_title
;
 Oxime of 1-Methyl-3-trifluoroacetylpyrrolidin-2-one
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              270
_journal_page_last               272
_journal_paper_doi               10.1107/S0108270194010930
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C7 H9 F3 N2 O2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C7 H9 F3 N2 O2'
_chemical_formula_weight         210.16
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.685(3)
_cell_length_b                   7.128(2)
_cell_length_c                   13.572(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     923.3(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelipiped
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003185
N-Acetylglycyl-L-alaninamide and N-Acetyl-L-alanyl-L-alaninamide
Puliti, Raffaella; Mattia, Carlo Andrea; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 336–339; doi:10.1107/s0108270194008577

data_2003186
_publ_section_title
;
 N-Acetylglycyl-L-alaninamide and N-Acetyl-L-alanyl-L-alaninamide
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           AS1117
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              336
_journal_page_last               339
_journal_paper_doi               10.1107/s0108270194008577
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H13 N3 O3'
_chemical_formula_sum            'C7 H13 N3 O3'
_chemical_formula_weight         187.20
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.12(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.189(3)
_cell_length_b                   5.047(1)
_cell_length_c                   11.305(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22
_cell_volume                     464.6(5)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flattened prism'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       8.4E-6(6)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.03
_refine_ls_wR_factor_obs         0.033
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-17

 Copied multiple data items from entry 2010431.

 Antanas Vaitkus,
 2019-09-17
;
_cod_database_code               2003186
N-γ-L-Glutamyl-β-cyano-L-alanine, an Antinutritional Factor ex Vicia sativa L., as its Ammonium Salt
Delaere, Ian M.; Tate, Max E.; Jones, Graham P.; Tiekink, Edward R. T.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 289–291; doi:10.1107/S0108270194009443

data_2003189
_publ_section_title
;
 N-\g-L-Glutamyl-\b-cyano-L-alanine, an Antinutritional Factor
 ex Vicia sativa L., as its Ammonium Salt
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              289
_journal_page_last               291
_journal_paper_doi               10.1107/S0108270194009443
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H12 N3 O5 1-, N H4 1+'
_chemical_formula_sum            'C9 H16 N4 O5'
_chemical_formula_weight         261.3
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.49(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.347(8)
_cell_length_b                   4.772(7)
_cell_length_c                   12.967(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      7.6
_cell_volume                     578.3(8)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.123
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003189
Strontium Dibromide Hexahydrate
Abrahams, Isaac; Vordemvenne, Elke; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 183–185; doi:10.1107/S0108270194010796

data_2003194
_publ_section_title
;
 Strontium Dibromide Hexahydrate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              183
_journal_page_last               185
_journal_paper_doi               10.1107/S0108270194010796
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Sr Br2 , 6H2 O'
_chemical_formula_sum            'Br2 H12 O6 Sr'
_chemical_formula_weight         355.54
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.204(3)
_cell_length_b                   8.204(3)
_cell_length_c                   4.1590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     242.42(14)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    13.779
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.478
_refine_diff_density_min         -1.318
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.530
_cod_duplicate_entry             2010444
_cod_original_formula_sum        'H12 Br2 O6 Sr'
_cod_database_code               2003194
Lithium Berylloarsenate Hydrate, LiBeAsO~4~.H~2~O
Harrison, William T. A.; Gier, Thurman E.; Stucky, Galen D.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 181–183; doi:10.1107/S0108270194010061

data_2003195
_publ_section_title
;
 Lithium Berylloarsenate Hydrate, LiBeAsO~4~.H~2~O
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              181
_journal_page_last               183
_journal_paper_doi               10.1107/S0108270194010061
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_structural     Li(BeAsO~4~).H~2~O
_chemical_formula_sum            'As Be H2 Li O5'
_chemical_formula_weight         172.89
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0416(4)
_cell_length_b                   8.0285(3)
_cell_length_c                   4.8553(2)
_cell_measurement_temperature    298(2)
_cell_volume                     391.43(4)
_diffrn_measurement_device       'Scintag PAD-X powder diffractometer'
_diffrn_measurement_method       '\q/\q powder scan'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    11.14
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.934
_refine_diff_density_max         +0.30
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   ?
_refine_ls_number_parameters     40
_refine_ls_number_reflns         294
_refine_ls_R_factor_obs          ?
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef 'powder data points'
_refine_ls_weighting_details     'w = 1/[\s(y)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_obs         ?
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(y)]^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s(y)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H2 As1 Be1 Li1 O5'
_cod_database_code               2003195