LMucko/crystallography-open-database huggingface dataset:
Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data
van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.; Acta Crystallographica Section B 65 (2009) 200–211; doi:10.1107/S0108768108041529

data_2104320
_publ_section_title
;
 Structures of six industrial benzimidazolone pigments from laboratory
 powder diffraction data
;
_journal_coeditor_code           OG5035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               211
_journal_paper_doi               10.1107/S0108768108041529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C18 H14 F3 N5 O3'
_chemical_formula_structural     'C18 H14 F3 N5 O3'
_chemical_formula_sum            'C18 H14 F3 N5 O3'
_chemical_formula_weight         405.34
_chemical_name_common            'Pigment Yellow 154'
_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
_cell_angle_beta                 96.0670(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5848(5)
_cell_length_b                   8.5448(2)
_cell_length_c                   13.7794(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1707.63(9)
_computing_cell_refinement       'TOPAS (Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (Coelho, 2006)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            751
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     180
_refine_ls_number_restraints     120
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5035.cif
_cod_data_source_block           PY154
_cod_original_cell_volume        1707.62(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104320
Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data
van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.; Acta Crystallographica Section B 65 (2009) 200–211; doi:10.1107/S0108768108041529

data_2104321
_publ_section_title
;
 Structures of six industrial benzimidazolone pigments from laboratory
 powder diffraction data
;
_journal_coeditor_code           OG5035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               211
_journal_paper_doi               10.1107/S0108768108041529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C25 H21 N7 O5'
_chemical_formula_structural     'C25 H21 N7 O5'
_chemical_formula_sum            'C25 H21 N7 O5'
_chemical_formula_weight         499.49
_chemical_name_common            'Pigment Yellow 181'
_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
_cell_angle_beta                 109.4539(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5510(8)
_cell_length_b                   4.96366(13)
_cell_length_c                   21.2815(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2246.16(12)
_computing_cell_refinement       'TOPAS (Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (Coelho, 2006)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            656
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     224
_refine_ls_number_restraints     162
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5035.cif
_cod_data_source_block           PY181
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104321
Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data
van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.; Acta Crystallographica Section B 65 (2009) 200–211; doi:10.1107/S0108768108041529

data_2104322
_publ_section_title
;
 Structures of six industrial benzimidazolone pigments from laboratory
 powder diffraction data
;
_journal_coeditor_code           OG5035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               211
_journal_paper_doi               10.1107/S0108768108041529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C18 H17 N5 O4'
_chemical_formula_structural     'C18 H17 N5 O4'
_chemical_formula_sum            'C18 H17 N5 O4'
_chemical_formula_weight         367.37
_chemical_name_common            'Pigment Yellow 194'
_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
_cell_angle_beta                 114.818(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7172(16)
_cell_length_b                   5.9852(5)
_cell_length_c                   20.7919(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1662.3(3)
_computing_cell_refinement       'TOPAS (Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (Coelho, 2006)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            98
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     176
_refine_ls_number_restraints     122
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5035.cif
_cod_data_source_block           PY194
_cod_original_cell_volume        1662.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104322
Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data
Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter; Acta Crystallographica Section B 65 (2009) 212–222; doi:10.1107/S0108768109001827

data_2104329
_publ_section_title
;
 Structure determination of seven phases and solvates of Pigment Yellow
 183 and Pigment Yellow 191 from X-ray powder and single-crystal data
;
_journal_coeditor_code           OG5036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              212
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768109001827
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H19 Ca Cl N4 O10 S2'
_chemical_formula_structural     '(C17 H13 Ca Cl N4 O7 S2) (H2 O1)3'
_chemical_formula_sum            'C17 H19 Ca Cl N4 O10 S2'
_chemical_formula_weight         579.03
_chemical_name_common            'Pigment Yellow 191, beta-phase'
_chemical_name_systematic        ' ?'
_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                85.6770(10)
_cell_angle_beta                 86.3920(10)
_cell_angle_gamma                75.7830(10)
_cell_formula_units_Z            2
_cell_length_a                   6.01400(10)
_cell_length_b                   10.8169(2)
_cell_length_c                   18.0938(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1136.55(3)
_computing_cell_refinement       'TOPAS (A.A.Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (W.I.F.David et al., 2006)'
_computing_molecular_graphics    'Mercury (Macrea et al., 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (A.A.Coelho, 2006)'
_computing_structure_solution    'DASH (W.I.F.David et al., 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.649819
_diffrn_reflns_number            1299
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.769
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     207
_refine_ls_number_restraints     126
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5036.cif
_cod_data_source_block           PY191beta
_cod_database_code               2104329
Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald; Acta Crystallographica Section B 65 (2009) 167–181; doi:10.1107/S0108768109002997

data_2104346
_publ_section_title
;
 Polymorphism of CaTeO~3~ and solid solutions
 Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
;
_journal_coeditor_code           SN5078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              167
_journal_page_last               181
_journal_paper_doi               10.1107/S0108768109002997
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Ca Te O3'
_chemical_formula_sum            'Ca O3 Te'
_chemical_formula_weight         215.68
_chemical_name_systematic
;
 calcium(II) tellurium(IV) oxide - gamma MDO2 idealised
;
_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'
_audit_creation_method           custom
_cell_angle_alpha                90.00
_cell_angle_beta                 110.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.4010(17)
_cell_length_b                   5.6913(11)
_cell_length_c                   22.680(5)
_cell_volume                     1013.6(3)
_cod_data_source_file            sn5078.cif
_cod_data_source_block           CaTeO3-MDO2-idealised
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104346
Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald; Acta Crystallographica Section B 65 (2009) 167–181; doi:10.1107/S0108768109002997

data_2104347
_publ_section_title
;
 Polymorphism of CaTeO~3~ and solid solutions
 Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
;
_journal_coeditor_code           SN5078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              167
_journal_page_last               181
_journal_paper_doi               10.1107/S0108768109002997
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca0.55 O3 Sr0.45 Te'
_chemical_formula_weight         236.91
_chemical_name_systematic
;
 calcium(II) strontium(II) tellurium(IV) oxide (0.55/0.45/1/3) idealised
;
_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'
_audit_creation_method           custom
_cell_angle_alpha                90.00
_cell_angle_beta                 109.975(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.5689(17)
_cell_length_b                   5.7805(11)
_cell_length_c                   11.553(2)
_cell_volume                     537.83(18)
_cod_data_source_file            sn5078.cif
_cod_data_source_block           Ca0.55Sr0.45TeO3-idealised
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104347
Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald; Acta Crystallographica Section B 65 (2009) 167–181; doi:10.1107/S0108768109002997

data_2104348
_publ_section_title
;
 Polymorphism of CaTeO~3~ and solid solutions
 Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
;
_journal_coeditor_code           SN5078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              167
_journal_page_last               181
_journal_paper_doi               10.1107/S0108768109002997
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Ca0.77 Sr0.23 Te O3'
_chemical_formula_sum            'Ca O3 Te'
_chemical_formula_weight         226.61
_chemical_name_systematic
;
 calcium(II) strontium(II) tellurium(IV) oxide (0.77/0.23/1/3) - idealised
;
_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'
_audit_creation_method           custom
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.4941(6)
_cell_length_b                   5.7368(4)
_cell_length_c                   11.4562(8)
_cell_volume                     524.31(6)
_cod_data_source_file            sn5078.cif
_cod_data_source_block           Ca0.77Sr0.33TeO3-idealised
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104348
X-ray powder diffraction and electron diffraction studies of the thortveitite-related <i>L</i> phase, (Zn,Mn)~2~V~2~O~7~
Knowles, Kevin M.; Vickers, Mary E.; Sil, Anjan; Han, Yung-Hoe; Jaffrenou, Périne; Acta Crystallographica Section B 65 (2009) 160–166; doi:10.1107/S0108768108042444

data_2104351
_publ_section_title
;
 X-ray powder diffraction and electron diffraction studies of the
 thortveitite-related <i>L</i> phase, (Zn,Mn)~2~V~2~O~7~
;
_journal_coeditor_code           WH5004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              160
_journal_page_last               166
_journal_paper_doi               10.1107/S0108768108042444
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Mn0.6 O7 V2 Zn1.4'
_chemical_formula_weight         338.37
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.4667(9)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.37908(11)
_cell_length_b                   8.55572(9)
_cell_length_c                   9.35394(10)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    298
_cell_measurement_theta_max      78.997
_cell_measurement_theta_min      4.0
_cell_volume                     821.582(15)
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    4.10
_refine_ls_goodness_of_fit_all   1.15
_refine_ls_number_parameters     53
_refine_ls_R_factor_all          0.032
_refine_ls_shift/su_max          0.001
_cod_data_source_file            wh5004.cif
_cod_data_source_block           L-Phase
_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 (24
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 (49 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 (24
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 (49 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2104351
Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)
Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.; Acta Crystallographica Section B 65 (2009) 291–299; doi:10.1107/S0108768109011057

data_2104376
_publ_section_title
;
 Structures of K~0.05~Na~0.95~NbO~3~ (50--300K) and
 K~0.30~Na~0.70~NbO~3~ (100--200K)
;
_journal_coeditor_code           WF5039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              291
_journal_page_last               299
_journal_paper_doi               10.1107/S0108768109011057
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'K Na (Nb O3)'
_chemical_formula_sum            'K0.05 Na0.95 Nb O3'
_chemical_formula_weight         164.71
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.51848(4)
_cell_length_b                   5.51848(4)
_cell_length_c                   13.78476(15)
_cell_volume                     363.554(5)
_computing_structure_refinement  'TOPAS Academic'
_diffrn_ambient_temperature      50
_diffrn_measurement_device_type  D2B
_diffrn_radiation_monochromator  'Ge [115]'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.60
_pd_block_diffractogram_id       KNN05at50K
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        160
_pd_meas_2theta_range_min        0.10
_pd_meas_number_of_points        2601
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   '145-160\% 2\q'
_pd_proc_ls_prof_R_factor        0.050
_pd_proc_ls_prof_wR_expected     0.017
_pd_proc_ls_prof_wR_factor       0.066
_pd_spec_mounting                'Vanadium can packed with powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              20
_pd_spec_size_equat              50
_pd_spec_size_thick              20
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_number_parameters     24
_cod_data_source_file            wf5039.cif
_cod_data_source_block           KNN05at50K
_cod_original_cell_volume        363.554(7)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'K0.05 Na0.95 Nb1 O3'
_cod_database_code               2104376