LMucko/crystallography-open-database huggingface dataset:
Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures
Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.; Acta Crystallographica Section B 54 (1998) 531–546; doi:10.1107/S0108768197019927

data_2002896
_publ_section_title
;
 Cristobalite-Related Phases in the NaAlO~2~--NaAlSiO~4~ System. I. Two
 Tetragonal and Two Orthorhombic Structures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              531
_journal_page_last               546
_journal_paper_doi               10.1107/S0108768197019927
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Al1.15 Na1.15 O4 Si0.85'
_chemical_formula_weight         145.34
_chemical_name_systematic        ' ?'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_space_group_name_H-M   'P b 21 a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   10.214(2)
_cell_length_b                   14.226(7)
_cell_length_c                   10.3080(10)
_cell_measurement_temperature    293
_cell_volume                     1497.8(8)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens D-5000'
_diffrn_measurement_method       'profile data from theta/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    2.578
_cod_data_source_file            ab0390.cif
_cod_data_source_block           Na1.15Al1.15Si0.85O4
_cod_original_cell_volume        1497.9(3)
_cod_original_formula_sum        'Na1.15 Al1.15 Si0.85 O4'
_cod_database_code               2002896
Cristobalite-related phases in the NaAlO2-NaAlSiO4 system II. A commensurately modulated cubic structure
Withers, Ray L.; Thompson, John G.; Melnitchenko, Alexandra; Palethorpe, Stephen R.; Acta Crystallographica, Section B 54 (1998) 547–557; doi:

data_2002897
_publ_section_title
; Cristobalite-related phases in the NaAlO2-NaAlSiO4 system  II.
A commensurately modulated cubic structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              547
_journal_page_last               557
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Al1.45 Na1.45 O4 Si0.55'
_chemical_formula_weight         151.90
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   14.5530(10)
_cell_length_b                   14.5530(10)
_cell_length_c                   14.5530(10)
_cell_measurement_temperature    293
_cell_volume                     3082.0(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens D-5000'
_diffrn_measurement_method       'profile data from theta/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    2.619
_cod_original_formula_sum        'Na1.45 Al1.45 Si0.55 O4'
_cod_database_code               2002897
Cristobalite-related phases in the NaAlO2-NaAlSiO4 system II. A commensurately modulated cubic structure
Withers, Ray L.; Thompson, John G.; Melnitchenko, Alexandra; Palethorpe, Stephen R.; Acta Crystallographica, Section B 54 (1998) 547–557; doi:

data_2002898
_publ_section_title
;
Cristobalite-related phases in the NaAlO2-NaAlSiO4 system  II.
A commensurately modulated cubic structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              547
_journal_page_last               557
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Al1.45 Na1.45 O4 Si0.55'
_chemical_formula_weight         151.90
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   14.5530(10)
_cell_length_b                   14.5530(10)
_cell_length_c                   14.5530(10)
_cell_measurement_temperature    293
_cell_volume                     3082.0(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens D-5000'
_diffrn_measurement_method       'profile data from theta/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_crystal_density_diffrn    2.619
_cod_duplicate_entry             2002897
_cod_original_formula_sum        'Na1.45 Al1.45 Si0.55 O4'
_cod_database_code               2002898
Homochiral Methyl (2R,3S)-2-Chloro-3-bromo-3-phenylpropanoate
Shaw, Joanne P.; Tan, Eng Wui; Blackman, Allan G.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 134–135; doi:10.1107/S0108270194008218

data_2002904
_publ_section_title
;
 Homochiral Methyl (2R,3S)-2-Chloro-3-bromo-3-phenylpropanoate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              134
_journal_page_last               135
_journal_paper_doi               10.1107/S0108270194008218
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_structural     ?
_chemical_formula_sum            'C10 H10 Br Cl O2'
_chemical_formula_weight         277.53
_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                90.00
_cell_angle_beta                 96.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.677(2)
_cell_length_b                   9.438(2)
_cell_length_c                   13.504(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     1098.9(4)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.955
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhomb
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.052
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   0.009(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.019
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2002904
(1'R,2S,3R)-2-Hydroxy-2-(1-hydroxyethyl)-3-methyl-γ-butyrolactone
Kopf, Jürgen; Schulz, Stefan; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 84–86; doi:10.1107/s010827019400819x

data_2002905
_publ_section_title
;
 (1'R,2S,3R)-2-Hydroxy-2-(1-hydroxyethyl)-3-methyl-\g-butyrolactone
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              84
_journal_page_last               86
_journal_paper_doi               10.1107/s010827019400819x
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H12 O4'
_chemical_formula_weight         160.17
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.97(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.783(2)
_cell_length_b                   5.458(1)
_cell_length_c                   9.586(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      50.7
_cell_measurement_theta_min      42.6
_cell_volume                     797.7(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.929
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'transparent block'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.488
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.37(36)
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]'
_refine_ls_shift/esd_max         -0.035
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2002905
Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data
Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.; Acta Crystallographica Section B 55 (1999) 554–562; doi:10.1107/S010876819900213X

data_2002917
_publ_section_title
;
 Crystal and molecular structures of
 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile
 (C~7~H~11~N~5~O~2~) and
 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one
 monohydrate (C~6~H~6~N~6~O~4~&#x00B7;H~2~O) from X-ray, synchrotron and
 neutron powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              554
_journal_page_last               562
_journal_paper_doi               10.1107/S010876819900213X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C7 H11 N5 O2'
_chemical_formula_weight         197.21
_chemical_name_systematic
;
[1-(2-aminoethyl)-1,2-dihydroimidazolidene-2]nitroacetonitrile
;
_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                90.00000(10)
_cell_angle_beta                 111.937(6)
_cell_angle_gamma                90.00000(10)
_cell_formula_units_Z            4
_cell_length_a                   7.4889(8)
_cell_length_b                   17.273(2)
_cell_length_c                   7.4073(8)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295(2)
_cell_volume                     888.8(2)
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85617(3)
_exptl_absorpt_coefficient_mu    0.113
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    10
_refine_ls_number_parameters     135
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.60
_refine_ls_shift/su_max          .10
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            an0555.cif
_cod_data_source_block           I2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002917
Charge Density Study of 2-Pyridone
Yang, H.W.; Craven, B.M.; Acta Crystallographica Section B 54 (1998) 912–920; doi:10.1107/S0108768198006545

data_2002924
_publ_section_title
;
 Charge Density Study of 2-Pyridone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              912
_journal_page_last               920
_journal_paper_doi               10.1107/S0108768198006545
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C5 H5 N1 O1'
_chemical_formula_sum            'C5 H5 N O'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   13.585(2)
_cell_length_b                   5.806(3)
_cell_length_c                   5.603(2)
_cell_volume                     441.9(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            bk0048.cif
_cod_data_source_block           bk0048a
_cod_original_formula_sum        'C5 H5 N1 O1'
_cod_database_code               2002924
Structures of 2,6-disubstituted naphthalenes
Kaduk, J.A.; Golab, J.T.; Acta Crystallographica Section B 55 (1999) 85–94; doi:10.1107/S0108768198008945

data_2002928
_publ_section_title
;
 Structures of 2,6-disubstituted naphthalenes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              85
_journal_page_last               94
_journal_paper_doi               10.1107/S0108768198008945
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H12'
_chemical_formula_weight         156
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.4544(4)
_cell_length_b                   6.0826(6)
_cell_length_c                   20.0946(12)
_cell_volume                     911.13(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5406
_cod_data_source_file            bk0054.cif
_cod_data_source_block           dmn
_cod_original_cell_volume        911.12(11)
_cod_database_code               2002928
Structures of 2,6-disubstituted naphthalenes
Kaduk, J.A.; Golab, J.T.; Acta Crystallographica Section B 55 (1999) 85–94; doi:10.1107/S0108768198008945

data_2002929
_publ_section_title
;
 Structures of 2,6-disubstituted naphthalenes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              85
_journal_page_last               94
_journal_paper_doi               10.1107/S0108768198008945
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H8 O4'
_chemical_formula_weight         216
_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                86.62(2)
_cell_angle_beta                 85.49(2)
_cell_angle_gamma                87.99(2)
_cell_formula_units_Z            1
_cell_length_a                   3.7061(8)
_cell_length_b                   7.4688(14)
_cell_length_c                   8.535(2)
_cell_volume                     235.00(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5406
_cod_data_source_file            bk0054.cif
_cod_data_source_block           nda
_cod_original_cell_volume        235.00(6)
_cod_database_code               2002929
Structures of 2,6-disubstituted naphthalenes
Kaduk, J.A.; Golab, J.T.; Acta Crystallographica Section B 55 (1999) 85–94; doi:10.1107/S0108768198008945

data_2002930
_publ_section_title
;
 Structures of 2,6-disubstituted naphthalenes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              85
_journal_page_last               94
_journal_paper_doi               10.1107/S0108768198008945
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C14 H12 O4'
_chemical_formula_weight         244
_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                 100.4000(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.41931(14)
_cell_length_b                   6.14869(5)
_cell_length_c                   7.15257(5)
_cell_volume                     580.471(9)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.15023
_cod_data_source_file            bk0054.cif
_cod_data_source_block           ndc
_cod_original_cell_volume        580.470(10)
_cod_database_code               2002930
Concerning the κ Phase of Al‒Cr‒Ni
Marsh, R. E.; Acta Crystallographica Section B 54 (1998) 925–926; doi:10.1107/S0108768198007393

data_2002931
_publ_section_title
;
 Concerning the \k Phase of Al--Cr--Ni
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              925
_journal_page_last               926
_journal_paper_doi               10.1107/S0108768198007393
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Al177 Cr49 Ni1'
_chemical_formula_sum            'Al177 Cr49 Ni'
_chemical_formula_weight         7382
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   17.674(3)
_cell_length_b                   17.674(3)
_cell_length_c                   12.516(3)
_cell_volume                     3385.8(11)
_computing_structure_refinement  CRYM
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_diff_density_max         1.7
_refine_diff_density_min         -1.1
_refine_ls_extinction_coef       6.0E-8(2)
_refine_ls_extinction_method     isotropic
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2452
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      Hughes
_reflns_number_observed          2452
_reflns_number_total             3389
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            bk0060.cif
_cod_data_source_block           BK060
_cod_original_cell_volume        3385.83
_cod_original_formula_sum        'Al177 Cr49 Ni1'
_cod_database_code               2002931
5-Ethyl-2'-deoxycytidine, C~11~H~17~N~3~O~4~
Napper, Scott; Stuart, Allan L.; Kumar, Sashi V. P.; Gupta, V. Sagar; Delbaere, Louis T. J.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 96–98; doi:10.1107/s0108270194005330

data_2002941
_publ_section_title
;
 5-Ethyl-2'-deoxycytidine, C~11~H~17~N~3~O~4~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              96
_journal_page_last               98
_journal_paper_doi               10.1107/s0108270194005330
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H17 N3 O4 '
_chemical_formula_sum            'C11 H17 N3 O4'
_chemical_formula_weight         255.27
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.600(3)
_cell_length_b                   10.0410(10)
_cell_length_c                   24.8350(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    123
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      10.00
_cell_volume                     1147.1(8)
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Flat plate'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.381
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.000
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.0007F^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^2^(F)+0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C11 H17 N3 O4 '
_cod_database_code               2002941