LMucko/crystallography-open-database huggingface dataset:
A New Family of Imino-Functionalized Polyoctahedral Oligomeric Silsesquioxanes: Synthesis, Structural Investigations and Properties
Janeta, Mateusz; John, Lukasz; Ejfler, Jolanta; Lis, Tadeusz; Szafert, Slawomir; To be published in Chemistry - A European Journal  () –; doi:

data_3000051
_publ_section_title
;
 A New Family of Imino-Functionalized Polyoctahedral Oligomeric
 Silsesquioxanes: Synthesis, Structural Investigations and Properties
;
_journal_name_full
'To be published in Chemistry - A European Journal'
_chemical_formula_sum            'C80 H88 Br8 N8 O12 Si8'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.17(5)
_cell_angle_beta                 85.35(5)
_cell_angle_gamma                68.70(5)
_cell_length_a                   11.895(3)
_cell_length_b                   14.061(4)
_cell_length_c                   15.763(4)
_cell_measurement_temperature    80(2)
_cell_volume                     2240.3(16)
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1104
_cod_database_code               3000051
_cod_hold_until_date             2016-04-29
A New Family of Imino-Functionalized Polyoctahedral Oligomeric Silsesquioxanes: Synthesis, Structural Investigations and Properties
Janeta, Mateusz; John, Lukasz; Ejfler, Jolanta; Lis, Tadeusz; Szafert, Slawomir; To be published in Chemistry - A European Journal  () –; doi:

data_3000052
_publ_section_title
;
 A New Family of Imino-Functionalized Polyoctahedral Oligomeric
 Silsesquioxanes: Synthesis, Structural Investigations and Properties
;
_journal_name_full
'To be published in Chemistry - A European Journal'
_chemical_formula_sum            'C84 H90 Cl12 N16 O28 Si8'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.08(4)
_cell_angle_beta                 98.79(3)
_cell_angle_gamma                92.53(3)
_cell_length_a                   9.578(4)
_cell_length_b                   16.150(7)
_cell_length_c                   18.867(7)
_cell_measurement_temperature    80(2)
_cell_volume                     2729(2)
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1889
_cod_database_code               3000052
_cod_hold_until_date             2016-04-29
A New Family of Imino-Functionalized Polyoctahedral Oligomeric Silsesquioxanes: Synthesis, Structural Investigations and Properties
Janeta, Mateusz; John, Lukasz; Ejfler, Jolanta; Lis, Tadeusz; Szafert, Slawomir; To be published in Chemistry - A European Journal  () –; doi:

data_3000053
_publ_section_title
;
 A New Family of Imino-Functionalized Polyoctahedral Oligomeric
 Silsesquioxanes: Synthesis, Structural Investigations and Properties
;
_journal_name_full
'To be published in Chemistry - A European Journal'
_chemical_formula_sum            'C80 H96 N8 O12 Si8'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.27(3)
_cell_angle_beta                 82.12(3)
_cell_angle_gamma                77.37(3)
_cell_length_a                   9.982(3)
_cell_length_b                   13.141(4)
_cell_length_c                   16.763(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2112.9(11)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1337
_cod_database_code               3000053
_cod_hold_until_date             2016-04-29
Electrical properties of the Sr2 Ru1-x Tix O4 solid solutions
Miwa, K.; Kagomiya, I.; Ohsato, H.; Sakai, H.; Maeda, Y.; Journal of the European Ceramic Society 27 (2007) 4287–4290; doi:10.1016/j.jeurceramsoc.2007.02.146

data_1542588
_publ_section_title
;
 Electrical properties of the Sr2 Ru1-x Tix O4 solid solutions
;
_journal_name_full
;
Journal of the European Ceramic Society
;
_journal_page_first              4287
_journal_page_last               4290
_journal_paper_doi               10.1016/j.jeurceramsoc.2007.02.146
_journal_volume                  27
_journal_year                    2007
_chemical_formula_structural     'Sr2 (Ru O4)'
_chemical_formula_sum            'O4 Ru Sr2'
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.871
_cell_length_b                   3.871
_cell_length_c                   12.702
_cell_volume                     190.335
_journal_article_reference       064102
_cod_data_source_file            Sr2RuO4.cif
_cod_data_source_block           Sr2RuO4
_cod_database_code               1542588
_journal_article_numberofpages   12
Synthesis of monosubstituted thioureas by vapour digestion and mechanochemical amination of thiocarbamoyl benzotriazoles
Đud, Mateja; Magdysyuk, Oxana V.; Margetić, Davor; Štrukil, Vjekoslav; Green Chem. 18 (2016) 2666–; doi:10.1039/C6GC00089D

data_7224493
_publ_section_title
;
 Synthesis of monosubstituted thioureas by vapour digestion and
 mechanochemical amination of thiocarbamoyl benzotriazoles
;
_journal_issue                   9
_journal_name_full               'Green Chem.'
_journal_page_first              2666
_journal_paper_doi               10.1039/C6GC00089D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C17 H12 N2 S'
_chemical_formula_weight         276.35
_chemical_name_systematic        '1-pyrenyl thiourea'
_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                 77.29(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.247(9)
_cell_length_b                   13.34(2)
_cell_length_c                   8.315(8)
_cell_volume                     1325(3)
_diffrn_measurement_method       'powder synchrotron X-ray diffraction'
_diffrn_radiation_wavelength     0.23307
_diffrn_reflns_theta_max         8.15
_diffrn_reflns_theta_min         0.4
_exptl_crystal_density_diffrn    1.385(3)
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c6gc00089d2.cif
_cod_data_source_block
;
;
_cod_depositor_comments
'Adding full bibliography for 7224493--7224494.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7224493
Synthesis of monosubstituted thioureas by vapour digestion and mechanochemical amination of thiocarbamoyl benzotriazoles
Đud, Mateja; Magdysyuk, Oxana V.; Margetić, Davor; Štrukil, Vjekoslav; Green Chem. 18 (2016) 2666–; doi:10.1039/C6GC00089D

data_7224494
_publ_section_title
;
 Synthesis of monosubstituted thioureas by vapour digestion and
 mechanochemical amination of thiocarbamoyl benzotriazoles
;
_journal_issue                   9
_journal_name_full               'Green Chem.'
_journal_page_first              2666
_journal_paper_doi               10.1039/C6GC00089D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C15 H12 N2 S'
_chemical_formula_weight         252.33
_chemical_name_systematic        '1-anthracenyl thiourea'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2xac'
_symmetry_space_group_name_H-M   'P 21/c 1 1'
_cell_angle_alpha                91.31(3)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.873(4)
_cell_length_b                   9.367(4)
_cell_length_c                   22.930(9)
_cell_measurement_temperature    25(2)
_cell_volume                     1261.1(11)
_diffrn_measurement_method       'powder synchrotron X-ray diffraction'
_diffrn_radiation_wavelength     0.23307
_diffrn_reflns_theta_max         8.15
_diffrn_reflns_theta_min         0.4
_exptl_crystal_density_diffrn    1.329(1)
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            c6gc00089d1.cif
_cod_data_source_block
;
;
_cod_depositor_comments
'Adding full bibliography for 7224493--7224494.cif.'
_cod_original_cell_volume        1261(1)
_cod_original_sg_symbol_H-M      P21/c11
_cod_database_code               7224494
The structure of poly-2,5-benzoxazole (ABPBO) and poly-2,6-benzothiazole (ABPBT) fibers by X-ray diffraction
Fratini, Albert V.; Cross, Elisa M.; O'brien, Joseph F.; Adams, W. Wade; Journal of Macromolecular Science, Part B 24 (1985) 159–179; doi:10.1080/00222348508248023

data_1542738
_publ_section_title
;
 The structure of poly-2,5-benzoxazole (ABPBO) and poly-2,6-benzothiazole
 (ABPBT) fibers by X-ray diffraction
;
_journal_issue                   1-4
_journal_name_full               'Journal of Macromolecular Science, Part B'
_journal_page_first              159
_journal_page_last               179
_journal_paper_doi               10.1080/00222348508248023
_journal_volume                  24
_journal_year                    1985
_chemical_formula_sum            'C14 H6 N2 O2'
_space_group_IT_number           1
_symmetry_cell_setting           orthogonal
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.061(17)
_cell_length_b                   3.384(13)
_cell_length_c                   11.575(6)
_cell_volume                     237.4(11)
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      1.4
_refine_ls_R_factor_gt           0.208
_cod_data_source_file            ABPBO.cif
_cod_data_source_block           ABPBO
_cod_database_code               1542738
The structure of poly-2,5-benzoxazole (ABPBO) and poly-2,6-benzothiazole (ABPBT) fibers by X-ray diffraction
Fratini, Albert V.; Cross, Elisa M.; O'brien, Joseph F.; Adams, W. Wade; Journal of Macromolecular Science, Part B 24 (1985) 159–179; doi:10.1080/00222348508248023

data_1542739
_publ_section_title
;
 The structure of poly-2,5-benzoxazole (ABPBO) and poly-2,6-benzothiazole
 (ABPBT) fibers by X-ray diffraction
;
_journal_issue                   1-4
_journal_name_full               'Journal of Macromolecular Science, Part B'
_journal_page_first              159
_journal_page_last               179
_journal_paper_doi               10.1080/00222348508248023
_journal_volume                  24
_journal_year                    1985
_chemical_formula_sum            'C14 H6 N2 S2'
_space_group_IT_number           1
_symmetry_cell_setting           orthogonal
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.044(6)
_cell_length_b                   3.417(7)
_cell_length_c                   12.194(18)
_cell_volume                     251.8(7)
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      1.5
_refine_ls_R_factor_gt           0.095
_cod_data_source_file            ABPBT.cif
_cod_data_source_block           ABPBT
_cod_database_code               1542739
Simultaneous Structure and Size-Strain Refinement by the Rietveld Method
Lutterotti, L.; Scardi, P.; Journal of Applied Crystallography 23 (1990) 246–252; doi:10.1107/S0021889890002382

data_2300611
_publ_section_title
;
 Simultaneous Structure and Size-Strain Refinement by the Rietveld Method
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              246
_journal_page_last               252
_journal_paper_doi               10.1107/S0021889890002382
_journal_volume                  23
_journal_year                    1990
_chemical_formula_sum            'Ce0.12 O2 Zr0.82'
_chemical_name_common            'Ceria stabilized tetragonal zirconia'
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.64195(7)
_cell_length_b                   3.64195(7)
_cell_length_c                   5.24403(9)
_cell_volume                     69.556(2)
_refine_ls_R_factor_all          0.0654
_cod_data_source_file            t-PSZ.cif
_cod_data_source_block           phase_T-PSZ
_cod_original_sg_symbol_H-M      P42/nmc
_cod_original_formula_sum        'Zr0.82 Ce0.12 O2'
_cod_database_code               2300611
Neutron diffraction measurements of the residual stresses in Al2O3 - ZrO2 (CeO2) ceramic composites
Wang, X.-L.; Hubbard, C.R.; Alexander, K.B.; Becher, P.F.; Journal of the American Ceramic Society 77 (1994) 1569–1575; doi:10.1111/j.1151-2916.1994.tb09758.x

data_1542740
_publ_section_title
;
 Neutron diffraction measurements of the residual stresses in Al2O3 - ZrO2
 (CeO2) ceramic composites
;
_journal_coden_ASTM              JACTAW
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              1569
_journal_page_last               1575
_journal_paper_doi               10.1111/j.1151-2916.1994.tb09758.x
_journal_volume                  77
_journal_year                    1994
_chemical_formula_structural     '(Zr0.88 Ce0.12) O2'
_chemical_formula_sum            'Ce0.12 O2 Zr0.88'
_chemical_name_systematic        'Zirconium cerium(IV) oxide (0.9/0.1/2)'
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.6270(1)
_cell_length_b                   3.6270(1)
_cell_length_c                   5.2336(3)
_cell_volume                     68.849(5)
_cod_data_source_file            t-psz1994.cif
_cod_data_source_block           phase_T-PSZ
_cod_original_sg_symbol_H-M      P42/nmc
_cod_database_code               1542740
Simultaneous Structure and Size-Strain Refinement by the Rietveld Method
Lutterotti, L.; Scardi, P.; Journal of Applied Crystallography 23 (1990) 246–252; doi:10.1107/S0021889890002382

data_2300612
_publ_section_title
;
 Simultaneous Structure and Size-Strain Refinement by the Rietveld Method
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              246
_journal_page_last               252
_journal_paper_doi               10.1107/S0021889890002382
_journal_volume                  23
_journal_year                    1990
_chemical_formula_sum            'O2 Zr'
_chemical_name_common            'tetragonal zirconia'
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.5961(2)
_cell_length_b                   3.5961(2)
_cell_length_c                   5.1770(4)
_cell_volume                     66.949(7)
_refine_ls_R_factor_all          0.077
_cod_data_source_file            tPSZ.cif
_cod_data_source_block           phase_T-PSZ
_cod_original_sg_symbol_H-M      P42/nmc
_cod_original_formula_sum        'Zr1 O2'
_cod_database_code               2300612
Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization
Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew; IUCrJ 2 (2015) 490–497; doi:10.1107/S2052252515010271

data_1542827
_publ_section_title
;
 Crystal structures of eight mono-methyl alkanes (C~26~--C~32~) <i>via</i>
 single-crystal and powder diffraction and DFT-D optimization
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              490
_journal_page_last               497
_journal_paper_doi               10.1107/S2052252515010271
_journal_volume                  2
_journal_year                    2015
_chemical_absolute_configuration S
_chemical_formula_moiety         'C30 H62'
_chemical_formula_sum            'C30 H62'
_chemical_formula_weight         422.81
_chemical_name_systematic
;
(<i>S</i>)-13-methylnonacosane
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 101.9743(28)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.43381(43)
_cell_length_b                   7.175975(86)
_cell_length_c                   11.02071(26)
_cell_measurement_temperature    100
_cell_volume                     1426.10(5)
_diffrn_ambient_temperature      100
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           'Synchrotron ID31 at ESRF'
_diffrn_radiation_wavelength     0.80105
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_description       powder
_publcif_datablock.id            {df4e7d8d-c614-4ad8-805b-b5d34c44b5be}
_cod_data_source_file            lc5062.cif
_cod_data_source_block           13MeC29H59
_cod_original_cell_volume        1426.105(53)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1542827
Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization
Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew; IUCrJ 2 (2015) 490–497; doi:10.1107/S2052252515010271

data_1542828
_publ_section_title
;
 Crystal structures of eight mono-methyl alkanes (C~26~--C~32~) <i>via</i>
 single-crystal and powder diffraction and DFT-D optimization
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              490
_journal_page_last               497
_journal_paper_doi               10.1107/S2052252515010271
_journal_volume                  2
_journal_year                    2015
_chemical_absolute_configuration S
_chemical_formula_moiety         'C28 H58'
_chemical_formula_sum            'C28 H58'
_chemical_formula_weight         394.76
_chemical_name_systematic
;
(<i>S</i>)-11-methylheptacosane
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 109.8248(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.00237(29)
_cell_length_b                   7.154313(81)
_cell_length_c                   12.40169(26)
_cell_measurement_temperature    100
_cell_volume                     1335.67(4)
_diffrn_ambient_temperature      100
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           'Synchrotron ID31 at ESRF'
_diffrn_radiation_wavelength     0.79975
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_description       powder
_publcif_datablock.id            {84f48488-ac22-4cf5-adb1-d579b6cac11f}
_cod_data_source_file            lc5062.cif
_cod_data_source_block           11MeC27H55
_cod_original_cell_volume        1335.673(42)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1542828
Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization
Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew; IUCrJ 2 (2015) 490–497; doi:10.1107/S2052252515010271

data_1542829
_publ_section_title
;
 Crystal structures of eight mono-methyl alkanes (C~26~--C~32~) <i>via</i>
 single-crystal and powder diffraction and DFT-D optimization
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              490
_journal_page_last               497
_journal_paper_doi               10.1107/S2052252515010271
_journal_volume                  2
_journal_year                    2015
_chemical_absolute_configuration S
_chemical_formula_moiety         'C30 H62'
_chemical_formula_sum            'C30 H62'
_chemical_formula_weight         422.81
_chemical_name_systematic
;
(<i>S</i>)-11-methylnonacosane
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 118.05989(96)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.01290(24)
_cell_length_b                   7.144580(71)
_cell_length_c                   14.09635(26)
_cell_measurement_temperature    100
_cell_volume                     1423.14(4)
_diffrn_ambient_temperature      100
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           'Synchrotron ID31 at ESRF'
_diffrn_radiation_wavelength     0.80025
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_description       powder
_publcif_datablock.id            {154ac6c1-6142-4191-84bf-21fdd3498118}
_cod_data_source_file            lc5062.cif
_cod_data_source_block           11MeC29H59
_cod_original_cell_volume        1423.137(39)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1542829