LMucko/crystallography-open-database huggingface dataset:
High-temperature phases of NaNbO~3~ and NaTaO~3~
Darlington, C. N. W.; Knight, K. S.; Acta Crystallographica Section B 55 (1999) 24–30; doi:10.1107/S010876819800963X

data_2002942
_publ_section_title
;
 High-temperature phases of NaNbO~3~ and NaTaO~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              24
_journal_page_last               30
_journal_paper_doi               10.1107/S010876819800963X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Na1 Nb1 O3 '
_chemical_formula_sum            'Na Nb O3'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.85758(3)
_cell_length_b                   7.86793(3)
_cell_length_c                   7.8765(3)
_cell_measurement_temperature    813
_cell_volume                     486.948(19)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            bm0015.cif
_cod_data_source_block           Nb813
_cod_depositor_comments
;
 Changing the space group from 'P 2c 2' to '-C 2c 2' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04
;
_cod_original_formula_sum        'Na1 Nb1 O3  '
_cod_database_code               2002942
High-temperature phases of NaNbO~3~ and NaTaO~3~
Darlington, C. N. W.; Knight, K. S.; Acta Crystallographica Section B 55 (1999) 24–30; doi:10.1107/S010876819800963X

data_2002943
_publ_section_title
;
 High-temperature phases of NaNbO~3~ and NaTaO~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              24
_journal_page_last               30
_journal_paper_doi               10.1107/S010876819800963X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Na1 O3 Ta1 '
_chemical_formula_sum            'Na O3 Ta'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.83729(4)
_cell_length_b                   7.84887(4)
_cell_length_c                   7.85728(4)
_cell_measurement_temperature    803
_cell_volume                     483.332(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            bm0015.cif
_cod_data_source_block           Ta803
_cod_depositor_comments
;
 Changing the space group from 'P 2c 2' to '-C 2c 2' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04
;
_cod_original_formula_sum        'Na1 O3 Ta1 '
_cod_database_code               2002943
High-temperature phases of NaNbO~3~ and NaTaO~3~
Darlington, C. N. W.; Knight, K. S.; Acta Crystallographica Section B 55 (1999) 24–30; doi:10.1107/S010876819800963X

data_2002944
_publ_section_title
;
 High-temperature phases of NaNbO~3~ and NaTaO~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              24
_journal_page_last               30
_journal_paper_doi               10.1107/S010876819800963X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Na1 Nb1 O3 '
_chemical_formula_sum            'Na Nb O3'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.56896(2)
_cell_length_b                   5.56896(2)
_cell_length_c                   3.94408(2)
_cell_measurement_temperature    888
_cell_volume                     122.3190(9)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            bm0015.cif
_cod_data_source_block           Nb888
_cod_original_formula_sum        'Na1 Nb1 O3  '
_cod_database_code               2002944
High-temperature phases of NaNbO~3~ and NaTaO~3~
Darlington, C. N. W.; Knight, K. S.; Acta Crystallographica Section B 55 (1999) 24–30; doi:10.1107/S010876819800963X

data_2002945
_publ_section_title
;
 High-temperature phases of NaNbO~3~ and NaTaO~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              24
_journal_page_last               30
_journal_paper_doi               10.1107/S010876819800963X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Na1 O3 Ta1 '
_chemical_formula_sum            'Na O3 Ta'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.55465(2)
_cell_length_b                   5.55465(2)
_cell_length_c                   3.93426(2)
_cell_measurement_temperature    878
_cell_volume                     121.3882(9)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            bm0015.cif
_cod_data_source_block           Ta878
_cod_original_formula_sum        'Na1 O3  Ta1 '
_cod_database_code               2002945
Structural investigation of the negative-thermal-expansion material ZrW~2~O~8~
Evans, J. S. O.; David, W. I. F.; Sleight, A. W.; Acta Crystallographica, Section B 55 (1999) 333–340; doi:10.1107/S0108768198016966

data_2002948
_publ_section_title
;
 Structural investigation of the negative-thermal-expansion material
 ZrW~2~O~8~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              333
_journal_page_last               340
_journal_paper_doi               10.1107/S0108768198016966
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'O8 W2 Zr'
_chemical_formula_weight         586.92
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.179989
_cell_length_b                   9.179989
_cell_length_c                   9.179989
_cell_volume                     773.60
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_database_code               2002948
7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
Jerry P. Jasinski; Richard C. Woudenberg; Acta Crystallographica Section C 51 (1995) 107–109; doi:

data_2002969
_publ_section_title
;
 7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H15 N1 O2'
_chemical_formula_sum            'C14 H15 N O2'
_chemical_formula_weight         229.28
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.937(8)
_cell_length_b                   15.327(3)
_cell_length_c                   6.924(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      10.6
_cell_volume                     2328(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.400
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C14 H15 N1 O2'
_cod_database_code               2002969
7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
Jerry P. Jasinski; Richard C. Woudenberg; Acta Crystallographica Section C 51 (1995) 107–109; doi:

data_2002970
_publ_section_title
;
 7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H15 N1 O2'
_chemical_formula_sum            'C14 H15 N O2'
_chemical_formula_weight         229.28
_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                   8.779(2)
_cell_length_b                   22.042(5)
_cell_length_c                   6.043(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      49.6
_cell_measurement_theta_min      42.6
_cell_volume                     1169.3(8)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.0814
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.40
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_original_formula_sum        'C14 H15 N1 O2'
_cod_database_code               2002970
Room-Temperature Superstructure of ZrV~2~O~7~
Evans, J.S.O.; Hanson, J.C.; Sleight, A.W.; Acta Crystallographica Section B 54 (1998) 705–713; doi:10.1107/S0108768198000962

data_2002983
_publ_section_title
;
 Room-Temperature Superstructure of ZrV~2~O~7~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              705
_journal_page_last               713
_journal_paper_doi               10.1107/S0108768198000962
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Zr1 V2 O7 '
_chemical_formula_sum            'O7 V2 Zr'
_chemical_formula_weight         305.0988
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            108
_cell_length_a                   26.296
_cell_length_b                   26.296
_cell_length_c                   26.296
_cell_measurement_temperature    298
_cell_volume                     18183.148
_diffrn_measurement_device       'Fuji Image Plate system'
_diffrn_measurement_method       '4\%/3\% \f'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.088
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            77208
_exptl_absorpt_coefficient_mu    4.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.00
_refine_diff_density_min         -2.39
_refine_ls_extinction_method     'Larson (1970) (equation 22)'
_refine_ls_goodness_of_fit_obs   0.905
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6972
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Third order Chebyshev polynomial, coefficients 0.280, 0.245, 0.056'
_refine_ls_wR_factor_obs         0.0414
_reflns_number_observed          6972
_reflns_number_total             10158
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr0528.cif
_cod_data_source_block           cr0528a
_cod_original_cell_volume        18183.15
_cod_original_formula_sum        'O7 V2 Zr1'
_cod_database_code               2002983
Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures
Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.; Acta Crystallographica, Section B: Structural Science 55 (1999) 363–374; doi:10.1107/s0108768198010398

data_2003008
_publ_section_title
;
 Accurate charge densities in days -- use of synchrotrons,
 image plates and very low temperatures
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              363
_journal_page_last               374
_journal_paper_doi               10.1107/s0108768198010398
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H24 P4 S8 Th'
_chemical_formula_sum            'C8 H24 P4 S8 Th'
_chemical_formula_weight         732.7
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3860(10)
_cell_length_b                   10.3860(10)
_cell_length_c                   11.742(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    ?
_cell_measurement_theta_max      23
_cell_measurement_theta_min      0
_cell_volume                     1266.6(4)
_diffrn_ambient_temperature      9.0(10)
_diffrn_radiation_source         ?
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5603
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         30
_exptl_absorpt_coefficient_mu    5.35
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Octahedron 0.076 mm face to face'
_exptl_crystal_F_000             694.7
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_reflns_number_observed          2529
_reflns_number_total             5826
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_database_code               2003008
Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures
Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.; Acta Crystallographica, Section B: Structural Science 55 (1999) 363–374; doi:10.1107/s0108768198010398

data_2003009
_publ_section_title
;
 Accurate charge densities in days -- use of synchrotrons,
 image plates and very low temperatures
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              363
_journal_page_last               374
_journal_paper_doi               10.1107/s0108768198010398
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H24 P4 S8 Th'
_chemical_formula_sum            'C8 H24 P4 S8 Th'
_chemical_formula_weight         732.7
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.420(4)
_cell_length_b                   10.420(4)
_cell_length_c                   11.784(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    ?
_cell_measurement_theta_max      22
_cell_measurement_theta_min      0
_cell_volume                     1279.0(10)
_diffrn_ambient_temperature      28(5)
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.394(2)
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_theta_max         43.9
_diffrn_reflns_theta_min         5.5
_exptl_absorpt_coefficient_mu    2.23
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.9
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description
'Octahedron 0.076 mm face to face, corner off'
_exptl_crystal_F_000             698.9
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_database_code               2003009
Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures
Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.; Acta Crystallographica, Section B: Structural Science 55 (1999) 363–374; doi:10.1107/s0108768198010398

data_2003010
_publ_section_title
;
 Accurate charge densities in days -- use of synchrotrons,
 image plates and very low temperatures
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              363
_journal_page_last               374
_journal_paper_doi               10.1107/s0108768198010398
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H24 P4 S8 Th'
_chemical_formula_sum            'C8 H24 P4 S8 Th'
_chemical_formula_weight         732.7
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.420(4)
_cell_length_b                   10.420(4)
_cell_length_c                   11.784(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    ?
_cell_measurement_theta_max      22
_cell_measurement_theta_min      0
_cell_volume                     1279.0(10)
_diffrn_ambient_temperature      28(5)
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.394(2)
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_theta_max         43.9
_diffrn_reflns_theta_min         5.5
_exptl_absorpt_coefficient_mu    2.23
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.9
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description
'Octahedron 0.076 mm face to face, corner off'
_exptl_crystal_F_000             698.9
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_database_code               2003010