LMucko/crystallography-open-database huggingface dataset:
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103758
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.320
_chemical_name_systematic
;
deuterated barium hydroxide
;
_space_group_IT_number           62
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   11.0818(4)
_cell_length_b                   16.6025(5)
_cell_length_c                   7.1255(2)
_cell_measurement_temperature    480
_cell_volume                     1310.99(7)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.53
_refine_ls_number_parameters     78
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1342
_cod_data_source_file            os0074.cif
_cod_data_source_block           480
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103758
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103759
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.319
_chemical_name_systematic
;
deuterated barium hydroxide
;
_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                90.0
_cell_angle_beta                 91.3334(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   7.08251(17)
_cell_length_b                   10.8701(3)
_cell_length_c                   16.4349(4)
_cell_measurement_temperature    10
_cell_volume                     1264.94(6)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .01327
_refine_ls_shift/esd_mean        .01327
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                2464
_cod_data_source_file            os0074.cif
_cod_data_source_block           a10
_cod_original_cell_volume        1264.94(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103759
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103760
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.319
_chemical_name_systematic
;
deuterated barium hydroxide
;
_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                90.0
_cell_angle_beta                 91.3091(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   7.08260(18)
_cell_length_b                   10.8730(3)
_cell_length_c                   16.4338(4)
_cell_measurement_temperature    50
_cell_volume                     1265.22(6)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .01258
_refine_ls_shift/esd_mean        .01258
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                2466
_cod_data_source_file            os0074.cif
_cod_data_source_block           a50
_cod_original_cell_volume        1265.22(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103760
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103761
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.319
_chemical_name_systematic
;
deuterated barium hydroxide
;
_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                90.0
_cell_angle_beta                 91.0598(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   7.0832(2)
_cell_length_b                   10.8967(3)
_cell_length_c                   16.4306(5)
_cell_measurement_temperature    100
_cell_volume                     1267.95(6)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.52
_refine_ls_number_parameters     109
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                2606
_cod_data_source_file            os0074.cif
_cod_data_source_block           a100
_cod_original_cell_volume        1267.96(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103761
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103762
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.320
_chemical_name_systematic
;
deuterated barium hydroxide
;
_space_group_IT_number           62
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   10.9577(3)
_cell_length_b                   16.4138(5)
_cell_length_c                   7.07374(18)
_cell_measurement_temperature    150
_cell_volume                     1272.27(6)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.80
_refine_ls_number_parameters     77
_refine_ls_structure_factor_coef rietveld
_reflns_number_observed          1360
_cod_data_source_file            os0074.cif
_cod_data_source_block           a150
_cod_original_cell_volume        1272.26(6)
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103762
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103763
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.320
_chemical_name_systematic
;
deuterated barium hydroxide
;
_space_group_IT_number           62
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   10.9789(3)
_cell_length_b                   16.4317(4)
_cell_length_c                   7.07840(18)
_cell_measurement_temperature    200
_cell_volume                     1276.96(6)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .00863
_refine_ls_shift/esd_mean        .00863
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1299
_cod_data_source_file            os0074.cif
_cod_data_source_block           a200
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103763
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103764
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         3467.320
_chemical_name_systematic
;
deuterated barium hydroxide
;
_space_group_IT_number           62
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            20
_cell_length_a                   11.1191(5)
_cell_length_b                   16.6694(9)
_cell_length_c                   7.1420(4)
_cell_measurement_temperature    552
_cell_volume                     1323.76(12)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .00543
_refine_ls_shift/esd_mean        .00543
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1326
_cod_data_source_file            os0074.cif
_cod_data_source_block           a552
_cod_original_cell_volume        1323.90(10)
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103764
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103765
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         1386.928
_chemical_name_systematic
;
deuterated barium hydroxide
;
_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                90.0
_cell_angle_beta                 95.6551(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.34892(14)
_cell_length_b                   7.86485(12)
_cell_length_c                   6.75254(10)
_cell_measurement_temperature    10
_cell_volume                     494.083(13)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_number_parameters     66
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1007
_cod_data_source_file            os0074.cif
_cod_data_source_block           b10
_cod_original_cell_volume        494.080(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103765
Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase
Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle; Acta Crystallographica Section B 57 (2001) 747–758; doi:10.1107/S0108768101013647

data_2103766
_publ_section_title
;
 Temperature-dependent neutron powder diffraction study of the
 Ba(OD)~2~ polymorphs: a new low-temperature phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.1107/S0108768101013647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ba (O D)2'
_chemical_formula_moiety         'Ba, 2(O D)'
_chemical_formula_structural     'Ba (O D)2'
_chemical_formula_sum            'Ba D2 O2'
_chemical_formula_weight         1386.928
_chemical_name_systematic
;
deuterated barium hydroxide
;
_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                90.0
_cell_angle_beta                 95.7651(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.4098(3)
_cell_length_b                   7.9101(3)
_cell_length_c                   6.7759(2)
_cell_measurement_temperature    295(2)
_cell_volume                     501.80(3)
_computing_cell_refinement       'GSAS (Larson and Von Dreele, 1994)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'Crystal Maker, version 4.0.1 (Palmer, D.C., 1994-99)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'diffractometer D 2B, ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'high-flux isotope reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.93
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .00144
_refine_ls_shift/esd_mean        .00144
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                982
_cod_data_source_file            os0074.cif
_cod_data_source_block           brt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'RT' was changed to '295(2)' -
the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'RT' was changed to '295(2)' -
the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103766