LMucko/crystallography-open-database huggingface dataset:
2-Thymin-1-ylethyl ester of <i>N</i>-<i>tert</i>-butoxycarbonyl-<small>L</small>-tryptophan, C~23~H~28~N~4~O~6~
Fukuyama, K.; Irie-Fujii, M.; Acta Crystallographica Section C 50 (1994) 1267–1269; doi:10.1107/S010827019301248X

data_2009987
_publ_section_title
;
 2-Thymin-1-ylethyl ester of
 <i>N</i>-<i>tert</i>-butoxycarbonyl-<small>L</small>-tryptophan,
 C~23~H~28~N~4~O~6~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1267
_journal_page_last               1269
_journal_paper_doi               10.1107/S010827019301248X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H28 N4 O6'
_chemical_formula_sum            'C23 H28 N4 O6'
_chemical_formula_weight         456.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.414(5)
_cell_length_b                   9.676(3)
_cell_length_c                   8.843(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     2345.7(12)
_diffrn_measurement_device       'Rigaku four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2011
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-1.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .75
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         .18
_refine_diff_density_min         -.20
_refine_ls_goodness_of_fit_obs   .88
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     411
_refine_ls_number_reflns         1817
_refine_ls_R_factor_obs          .057
_refine_ls_shift/esd_max         .58
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; 1 for F~o~ <= 18 and 1/[1 + 0.25(F~o~-18)]
for F~o~ > 18
;
_refine_ls_wR_factor_obs         .073
_reflns_number_observed          1817
_reflns_number_total             1817
_reflns_observed_criterion       F~o~>2\s(F~o~)
_cod_data_source_file            oh1049.cif
_cod_data_source_block           oh1049_structure_1_of_1
_cod_original_cell_volume        2346.0(10)
_cod_database_code               2009987
Synthetic Spheniscidite
Cavellec, M.; Riou, D.; Ferey, G.; Acta Crystallographica Section C 50 (1994) 1379–1381; doi:

data_2010030
_publ_section_title
;
Synthetic Spheniscidite
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1379
_journal_page_last               1381
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Fe~2~(NH~4~)(OH)(PO~4~)~2~].2H~2~O'
_chemical_formula_structural     (NH4)(Fe2(PO4)2(OH)(H2O))(H2O)
_chemical_formula_sum            'Fe2 H9 N O11 P2'
_chemical_formula_weight         372.72
_chemical_name_common
;
spheniscidite
;
_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                90.00
_cell_angle_beta                 102.803(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8232(6)
_cell_length_b                   9.7376(8)
_cell_length_c                   9.8716(8)
_cell_measurement_temperature    293
_cell_volume                     920.80(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.689
_refine_ls_R_factor_obs          0.0258
_refine_ls_wR_factor_obs         0.0734
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H9 Fe2 N O11 P2'
_cod_database_code               2010030
Rietveld refinement of the structures of dry-synthesized <i>M</i>Fe^III^Si~2~O~6~ leucites (<i>M</i> = K, Rb, Cs) by synchrotron X-ray powder diffraction
Bell, A.M.T.; Henderson, C.M.B.; Acta Crystallographica Section C 50 (1994) 1531–1536; doi:10.1107/S0108270194004014

data_2010086
_publ_section_title
;
 Rietveld refinement of the structures of dry-synthesized
 <i>M</i>Fe^III^Si~2~O~6~ leucites (<i>M</i> = K, Rb, Cs) by
 synchrotron X-ray powder diffraction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1531
_journal_page_last               1536
_journal_paper_doi               10.1107/S0108270194004014
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'K Fe Si2 O6'
_chemical_formula_sum            'Fe K O6 Si2'
_chemical_formula_weight         247.11
_chemical_name_systematic        ' ?'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.2207(3)
_cell_length_b                   13.2207(3)
_cell_length_c                   13.9464(3)
_cell_measurement_temperature    293
_cell_volume                     2437.65(9)
_computing_cell_refinement       'PDPL refcel program'
_computing_data_collection       'In house software'
_computing_molecular_graphics    'Molecular Simulations CERIUS software'
_computing_structure_refinement  'PDPL mprof Rietveld program'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
' high resolution powder diffractometer, SRS station 8.3'
_diffrn_radiation_monochromator  'germanium 1 1 1'
_diffrn_radiation_source         'Daresbury SRS bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.80067
_exptl_crystal_description       'powder sample'
_refine_ls_goodness_of_fit_obs   1.645
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_reflns         352
_refine_ls_R_factor_obs          0.045
_refine_ls_weighting_scheme
;The raw synchrotron powder diffraction data were normalized to
account for the decay of the synchrotron radiation beam. Weighting scheme
used: weight = normalisation factor/(profile intensity + background)
;
_refine_ls_wR_factor_obs         0.154
_cod_data_source_file            br1077.cif
_cod_data_source_block           1
_cod_original_cell_volume        2437.6(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'K Fe Si2 O6'
_cod_database_code               2010086
Rietveld refinement of the structures of dry-synthesized <i>M</i>Fe^III^Si~2~O~6~ leucites (<i>M</i> = K, Rb, Cs) by synchrotron X-ray powder diffraction
Bell, A.M.T.; Henderson, C.M.B.; Acta Crystallographica Section C 50 (1994) 1531–1536; doi:10.1107/S0108270194004014

data_2010087
_publ_section_title
;
 Rietveld refinement of the structures of dry-synthesized
 <i>M</i>Fe^III^Si~2~O~6~ leucites (<i>M</i> = K, Rb, Cs) by
 synchrotron X-ray powder diffraction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1531
_journal_page_last               1536
_journal_paper_doi               10.1107/S0108270194004014
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Rb Fe Si2 O6'
_chemical_formula_sum            'Fe O6 Rb Si2'
_chemical_formula_weight         293.48
_chemical_name_systematic        ' ?'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.45860(10)
_cell_length_b                   13.45860(10)
_cell_length_c                   13.93800(10)
_cell_measurement_temperature    293
_cell_volume                     2524.64(3)
_computing_cell_refinement       'PDPL refcel program'
_computing_data_collection       'In house software'
_computing_molecular_graphics    'Molecular Simulations CERIUS software'
_computing_structure_refinement  'PDPL mprof Rietveld program'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'high resolution powder diffractometer, SRS station 8.3'
_diffrn_radiation_monochromator  'germanium 1 1 1'
_diffrn_radiation_source         'Daresbury SRS bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.80067
_exptl_crystal_description       'powder sample'
_refine_ls_goodness_of_fit_obs   2.898
_refine_ls_number_constraints    0
_refine_ls_number_parameters     43
_refine_ls_number_reflns         626
_refine_ls_R_factor_obs          0.089
_refine_ls_weighting_scheme
;The raw synchrotron powder diffraction data were normalized to
account for the decay of the synchrotron radiation beam. Weighting scheme
used: weight = normalisation factor/(profile intensity + background)
;
_refine_ls_wR_factor_obs         0.174
_cod_data_source_file            br1077.cif
_cod_data_source_block           2
_cod_original_cell_volume        2524.63(5)
_cod_original_sg_symbol_H-M      ' I 41/a'
_cod_original_formula_sum        'Rb Fe Si2 O6'
_cod_database_code               2010087
Rietveld refinement of the structures of dry-synthesized <i>M</i>Fe^III^Si~2~O~6~ leucites (<i>M</i> = K, Rb, Cs) by synchrotron X-ray powder diffraction
Bell, A.M.T.; Henderson, C.M.B.; Acta Crystallographica Section C 50 (1994) 1531–1536; doi:10.1107/S0108270194004014

data_2010088
_publ_section_title
;
 Rietveld refinement of the structures of dry-synthesized
 <i>M</i>Fe^III^Si~2~O~6~ leucites (<i>M</i> = K, Rb, Cs) by
 synchrotron X-ray powder diffraction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1531
_journal_page_last               1536
_journal_paper_doi               10.1107/S0108270194004014
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cs Fe Si2 O6'
_chemical_formula_sum            'Cs Fe O6 Si2'
_chemical_formula_weight         340.92
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.85420(10)
_cell_length_b                   13.85420(10)
_cell_length_c                   13.85420(10)
_cell_measurement_temperature    293
_cell_volume                     2659.16(3)
_computing_cell_refinement       'PDPL refcel program'
_computing_data_collection       'In house software'
_computing_molecular_graphics    'Molecular Simulations CERIUS software'
_computing_structure_refinement  'PDPL mprof Rietveld program'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
' high resolution powder diffractometer, SRS station 8.3'
_diffrn_radiation_monochromator  'germanium 1 1 1'
_diffrn_radiation_source         'Daresbury SRS bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.80067
_exptl_crystal_description       'powder sample'
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_reflns         122
_refine_ls_R_factor_obs          0.106
_refine_ls_weighting_scheme
;The raw synchrotron powder diffraction data were normalized to
account for the decay of the synchrotron radiation beam. Weighting scheme
used: weight = normalisation factor/(profile intensity + background)
;
_refine_ls_wR_factor_obs         0.173
_cod_data_source_file            br1077.cif
_cod_data_source_block           3
_cod_original_cell_volume        2653.98(3)
_cod_original_sg_symbol_H-M      'I a-3d'
_cod_original_formula_sum        'Cs Fe Si2 O6'
_cod_database_code               2010088
On the structure of the mixed ligand complex of [VO]^2+^ with hydrotris(3,5-dimethylpyrazolyl)borato and 1,3-diphenyl-1,3-propanedionato ligands
Marsh, R.E.; Acta Crystallographica Section C 50 (1994) 1596–1598; doi:10.1107/S0108270194004154

data_2010092
_publ_section_title
;
 On the structure of the mixed ligand complex of [VO]^2+^ with
 hydrotris(3,5-dimethylpyrazolyl)borato and
 1,3-diphenyl-1,3-propanedionato ligands
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1596
_journal_page_last               1598
_journal_paper_doi               10.1107/S0108270194004154
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C32 H36 B N7 O3 V'
_chemical_formula_weight         628.5
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.960
_cell_length_b                   17.044
_cell_length_c                   12.447
_cell_volume                     3385.861
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.34
_exptl_crystal_density_diffrn    1.15
_cod_data_source_file            cr1133.cif
_cod_data_source_block           cr1133_structure_1_of_1
_cod_original_cell_volume        3385.8(4)
_cod_original_formula_sum        'C32 H36 B1 N7 O3 V1'
_cod_database_code               2010092
Sorbic acid
Cox, P.J.; Acta Crystallographica Section C 50 (1994) 1620–1622; doi:10.1107/S0108270194002891

data_2010114
_publ_section_title
;
 Sorbic acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1620
_journal_page_last               1622
_journal_paper_doi               10.1107/S0108270194002891
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H8 O2'
_chemical_formula_sum            'C6 H8 O2'
_chemical_formula_weight         112.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.
_cell_angle_beta                 101.660(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   19.749(3)
_cell_length_b                   3.9355(5)
_cell_length_c                   15.649(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.1
_cell_volume                     1191.2(3)
_diffrn_measurement_device       'Delft Instruments FAST'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1744
_diffrn_reflns_theta_max         25.2
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       'square plate'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.508
_refine_ls_number_parameters     85
_refine_ls_number_reflns         908
_refine_ls_R_factor_obs          '0.039 [I>2\s(I)]'
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; 1/[\s^2^(F~o~^2^) + (0.0132P)^2^] where
P = [F~o~^2^ + 2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         '0.096 (all data)'
_reflns_number_observed          658
_reflns_number_total             908
_cod_data_source_file            li1092.cif
_cod_data_source_block           li1092_structure_1_of_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010114
Molecular structure and electronic properties of a 1-sulfonylindolizine derivative, 2-isopropyl-1-methylsulfonylindolizine
Gibon, V.; Evrard, G.; Vercauteren, D.P.; Durant, F.; Acta Crystallographica Section C 50 (1994) 1749–1753; doi:10.1107/S0108270194000776

data_2010137
_publ_section_title
;
 Molecular structure and electronic properties of a
 1-sulfonylindolizine derivative,
 2-isopropyl-1-methylsulfonylindolizine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1749
_journal_page_last               1753
_journal_paper_doi               10.1107/S0108270194000776
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H15 N O2 S'
_chemical_formula_weight         237.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                90.0
_cell_angle_beta                 108.29(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.307(2)
_cell_length_b                   8.305
_cell_length_c                   12.516(2)
_cell_volume                     1214.6(4)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.09
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             500
_cod_data_source_file            al0566.cif
_cod_data_source_block           al0566_structure_1_of_1
_cod_original_cell_volume        1214.9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010137
NaVSi~2~O~6~
Ohashi, Haruo; Osawa, Toshikazu; Sato, Akira; Acta Crystallographica Section C 50 (1994) 1652–1655; doi:10.1107/S0108270194004567

data_2010143
_publ_section_title
;
 NaVSi~2~O~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1652
_journal_page_last               1655
_journal_paper_doi               10.1107/S0108270194004567
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Na O6 Si2 V'
_chemical_formula_weight         226.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 106.905(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.6339(4)
_cell_length_b                   8.7413(2)
_cell_length_c                   5.2960(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      27.4
_cell_volume                     426.72(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1378
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        -2.3
_diffrn_standards_interval_count '100 (orientation)'
_diffrn_standards_interval_time  '240 (intensity)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.85
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.519
_exptl_crystal_description       tablet
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.630
_refine_ls_extinction_coef       5.79E-6
_refine_ls_extinction_method     'isotropic secondary'
_refine_ls_goodness_of_fit_obs   0.8
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1285
_refine_ls_R_factor_obs          0.017
_refine_ls_shift/esd_max         <0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.022
_reflns_number_observed          1285
_reflns_number_total             1378
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            as1073.cif
_cod_data_source_block           as1073_structure_1_of_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010143