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_2103767
_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                   9.35056(15)
_cell_length_b                   7.86586(12)
_cell_length_c                   6.75282(10)
_cell_measurement_temperature    50
_cell_volume                     494.254(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   1.36
_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           b50
_cod_original_cell_volume        494.250(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103767
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_2103768
_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                 95.6564(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.35611(15)
_cell_length_b                   7.86963(12)
_cell_length_c                   6.75469(10)
_cell_measurement_temperature    100
_cell_volume                     494.920(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   1.34
_refine_ls_number_parameters     66
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1010
_cod_data_source_file            os0074.cif
_cod_data_source_block           b100
_cod_original_cell_volume        494.920(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103768
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_2103769
_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                 95.6670(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.36521(16)
_cell_length_b                   7.87628(13)
_cell_length_c                   6.75813(10)
_cell_measurement_temperature    150
_cell_volume                     496.064(14)
_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   1.34
_refine_ls_number_parameters     66
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1009
_cod_data_source_file            os0074.cif
_cod_data_source_block           b150
_cod_original_cell_volume        496.060(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103769
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_2103770
_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                 95.6888(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.37718(16)
_cell_length_b                   7.88503(13)
_cell_length_c                   6.76289(10)
_cell_measurement_temperature    200
_cell_volume                     497.581(14)
_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   1.30
_refine_ls_number_parameters     66
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1017
_cod_data_source_file            os0074.cif
_cod_data_source_block           b200
_cod_original_cell_volume        497.580(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103770
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_2103771
_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                 95.7195(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.39124(17)
_cell_length_b                   7.89581(14)
_cell_length_c                   6.76818(11)
_cell_measurement_temperature    250
_cell_volume                     499.372(15)
_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   1.32
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .00020
_refine_ls_shift/esd_mean        .00020
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                982
_cod_data_source_file            os0074.cif
_cod_data_source_block           b250
_cod_original_cell_volume        499.37(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103771
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_2103772
_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                 95.7570(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.40841(16)
_cell_length_b                   7.90854(13)
_cell_length_c                   6.77476(10)
_cell_measurement_temperature    300
_cell_volume                     501.546(14)
_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   1.57
_refine_ls_number_parameters     66
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1018
_cod_data_source_file            os0074.cif
_cod_data_source_block           b300
_cod_original_cell_volume        501.550(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103772
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_2103773
_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                 95.8690(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.4576(3)
_cell_length_b                   7.9390(2)
_cell_length_c                   6.78930(19)
_cell_measurement_temperature    420
_cell_volume                     507.09(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   1.57
_refine_ls_number_parameters     66
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                1029
_cod_data_source_file            os0074.cif
_cod_data_source_block           b420
_cod_original_cell_volume        507.09(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103773
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_2103774
_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                 95.9117(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.4881(2)
_cell_length_b                   7.95273(19)
_cell_length_c                   6.79846(17)
_cell_measurement_temperature    480
_cell_volume                     510.26(2)
_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   1.30
_refine_ls_number_parameters     1
_refine_ls_shift/esd_max         .00128
_refine_ls_shift/esd_mean        .00128
_refine_ls_structure_factor_coef rietveld
_reflns_number_gt                987
_cod_data_source_file            os0074.cif
_cod_data_source_block           b480
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'D2 O2 Ba1'
_cod_database_code               2103774
Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals
Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander; Acta Crystallographica Section B 59 (2003) 60–71; doi:10.1107/S0108768102021791

data_2103850
_publ_section_title
;
 Influence of the molecular structures on the high-pressure and
 low-temperature phase transitions of plastic crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              60
_journal_page_last               71
_journal_paper_doi               10.1107/S0108768102021791
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C13 H36 Si4'
_chemical_formula_structural     Si[Si(CH3)3]3[C(CH3)3]1
_chemical_formula_sum            'C13 H36 Si4'
_chemical_formula_weight         304.8
_chemical_name_common
;
Tert-butyl-tris(trimethylsilyl)silane
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                109.477(4)
_cell_formula_units_Z            8
_cell_length_a                   17.3170(10)
_cell_length_b                   15.5980(10)
_cell_length_c                   16.3850(10)
_cell_measurement_temperature    105
_cell_volume                     4172.5(5)
_computing_cell_refinement       JANA2000
_computing_data_collection       'SPEC package ESRF '
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    DASH
_diffrn_ambient_temperature      105
_diffrn_measurement_device_type  two-circle
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.399828(2)
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.9703(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             1245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.58
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    73
_refine_ls_number_parameters     60
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.048
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.065
_cod_data_source_file            os0101.cif
_cod_data_source_block           1
_cod_original_cell_volume        4172.7(5)
_cod_original_sg_symbol_H-M      P_1_1_21/n
_cod_database_code               2103850