LMucko/crystallography-open-database huggingface dataset:
On the Interaction of Acetone with Electrophilic Metallocavitands Having Extended Cavities
Christian N. Garon; Maxime Daigle; Isabelle Levesque; Philippe Dufour; Hassan Iden; Christian Tessier; Thierry Maris; Jean-François Morin; Frédéric-Georges Fontaine; Inorganic Chemistry 51 (2012) 10384–10393; doi:10.1021/ic3015755

data_4350789
_publ_section_title
;
 On the Interaction of Acetone with Electrophilic Metallocavitands Having
 Extended Cavities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10384
_journal_page_last               10393
_journal_paper_doi               10.1021/ic3015755
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C66 H74 B3 O13 Ta3,C3 H6 O1 '
_chemical_formula_sum            'C69 H80 B3 O14 Ta3'
_chemical_name_systematic
;
(\m3-Hydroxo)-(\m2-hydroxo)-tris(\m2-4-(phe?xy)phenylboronato)
-bis(\m2-oxo)-tris(\h5-pentamethyl-cyclopentadienyl)-tri-tantalum 
acetone solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.317(1)
_cell_angle_beta                 76.609(1)
_cell_angle_gamma                77.798(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3989(12)
_cell_length_b                   12.5270(12)
_cell_length_c                   22.486(2)
_cell_volume                     3277.3(5)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             2142
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.0303
_cod_data_source_file            Ta3-4OPh.cif
_cod_data_source_block           Ta3-4OPh
_cod_database_code               4350789
On the Interaction of Acetone with Electrophilic Metallocavitands Having Extended Cavities
Christian N. Garon; Maxime Daigle; Isabelle Levesque; Philippe Dufour; Hassan Iden; Christian Tessier; Thierry Maris; Jean-François Morin; Frédéric-Georges Fontaine; Inorganic Chemistry 51 (2012) 10384–10393; doi:10.1021/ic3015755

data_4350790
_publ_section_title
;
 On the Interaction of Acetone with Electrophilic Metallocavitands Having
 Extended Cavities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10384
_journal_page_last               10393
_journal_paper_doi               10.1021/ic3015755
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C66 H74 B3 O10 Ta3,1.5(C3 H6 O1) '
_chemical_formula_sum            'C70.5 H83 B3 O11.5 Ta3'
_chemical_name_systematic
;
(\m3-Hydroxo)-(\m2-hydroxo)-tris(\m2-biphenyl-4-ylboronato)
-bis(\m2-oxo)-tris(\h5-pentamethyl-cyclopentadienyl)-tri-tantalum 
acetone solvate
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.937(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.189(4)
_cell_length_b                   11.770(2)
_cell_length_c                   24.316(4)
_cell_volume                     6773(2)
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             3472
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_gt          0.0514
_cod_data_source_file            Ta3-4Ph.cif
_cod_data_source_block           Ta3-4Ph
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4350790
On the Interaction of Acetone with Electrophilic Metallocavitands Having Extended Cavities
Christian N. Garon; Maxime Daigle; Isabelle Levesque; Philippe Dufour; Hassan Iden; Christian Tessier; Thierry Maris; Jean-François Morin; Frédéric-Georges Fontaine; Inorganic Chemistry 51 (2012) 10384–10393; doi:10.1021/ic3015755

data_4350791
_publ_section_title
;
 On the Interaction of Acetone with Electrophilic Metallocavitands Having
 Extended Cavities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10384
_journal_page_last               10393
_journal_paper_doi               10.1021/ic3015755
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C72 H74 B3 O10 Ta3,  1.5(C7 H8), C3 H6 O1 '
_chemical_formula_sum            'C85.5 H92 B3 O11 Ta3'
_chemical_name_systematic
;
 (\m3-Hydroxo)-(\m2-hydroxo)-tris(\m2-4-(2-phenylethynyl)phenylboronato)
-bis(\m2-oxo)-tris(\h5-pentamethyl-cyclopentadienyl)-tri-tantalum 
acetone toluene solvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.000(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5477(4)
_cell_length_b                   31.1331(10)
_cell_length_c                   19.3082(6)
_cell_volume                     7541.6(4)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             4312
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0311
_cod_data_source_file            Ta3-4PhEt.cif
_cod_data_source_block           Ta3-4PhEt
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350791
The Crystal and Molecular Structure of the Dimeric Compound of Phenyltellurenyl Imidotetraphenyldithiodiphosphinate
Husebye, Steinar; Maartmann-Moe, Knut; Mikalsen, Oyvind; Acta Chemica Scandinavica 44 (1990) 802–805; doi:10.3891/acta.chem.scand.44-0802

data_1559927
_publ_section_title
;
 The Crystal and Molecular Structure of the Dimeric Compound of
 Phenyltellurenyl Imidotetraphenyldithiodiphosphinate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              802
_journal_page_last               805
_journal_paper_doi               10.3891/acta.chem.scand.44-0802
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C30 H25 N P2 S2 Te'
_chemical_formula_weight         653.22
_chemical_name_common
;
Phenyltellurenyl Imidotetraphenyldithiodiphosphinate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.92(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.557(3)
_cell_length_b                   23.836(4)
_cell_length_c                   11.604(2)
_cell_volume                     2857.0(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.3126
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1304
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_number_reflns         2242
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_gt          0.040
_cod_data_source_file            Acta-Chem-Scand-1990-44-802.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2022-06-21
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559927
Tobacco Chemistry. 71. Structure Determination and Biomimetic Studies of Five New Tobacco Cembranoid
Arndt, Rolf; Berg, Jan-Eric; Wahlberg, Inger; Acta Chemica Scandinavica 44 (1990) 814–825; doi:10.3891/acta.chem.scand.44-0814

data_1559928
_publ_section_title
;
 Tobacco Chemistry. 71. Structure Determination and Biomimetic Studies of
 Five New Tobacco Cembranoid
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              814
_journal_page_last               825
_journal_paper_doi               10.3891/acta.chem.scand.44-0814
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C20 H34 O4'
_chemical_formula_weight         338.49
_chemical_name_common
;
Tetraol
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.1914(10)
_cell_length_b                   10.3895(20)
_cell_length_c                   31.1388(27)
_cell_volume                     2003.0(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.575
_exptl_crystal_density_diffrn    1.12
_refine_ls_number_parameters     239
_refine_ls_number_reflns         1798
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.087
_cod_data_source_file            Acta-Chem-Scand-1990-44-814-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2003.02(53)
_cod_database_code               1559928
Tobacco Chemistry. 71. Structure Determination and Biomimetic Studies of Five New Tobacco Cembranoid
Arndt, Rolf; Berg, Jan-Eric; Wahlberg, Inger; Acta Chemica Scandinavica 44 (1990) 814–825; doi:10.3891/acta.chem.scand.44-0814

data_1559929
_publ_section_title
;
 Tobacco Chemistry. 71. Structure Determination and Biomimetic Studies of
 Five New Tobacco Cembranoid
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              814
_journal_page_last               825
_journal_paper_doi               10.3891/acta.chem.scand.44-0814
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C20 H34 O4'
_chemical_formula_weight         338.49
_chemical_name_common
;
Oxotriol
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 108.97(76)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.8847(23)
_cell_length_b                   10.0312(35)
_cell_length_c                   10.7108(43)
_cell_volume                     1004(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_diffrn    1.12
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3438
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.051
_refine_ls_wR_factor_ref         0.053
_cod_data_source_file            Acta-Chem-Scand-1990-44-814-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1004.33(58)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559929
Rakovský, Erik; Šebesta, Radovan; Palchykov, Vitalii; To be published  () –; doi:

data_3000284
_journal_name_full               'To be published'
_chemical_formula_sum            'C37 H38 N2 O6'
_chemical_name_systematic
;
ethyl-2-((3S*,3'S*,4'R*,5'S*)-1-benzyl-3'-(4-methoxyphenyl)-2-oxo-
5'-phenylspiro[indoline-3,2'-pyrrolidin]-4'-yl)-2-oxoacetate 
ethanol solvate
;
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.274(3)
_cell_angle_gamma                90
_cell_length_a                   7.9603(3)
_cell_length_b                   13.4478(6)
_cell_length_c                   28.8213(12)
_cell_measurement_temperature    100
_cell_volume                     3080.2(2)
_diffrn_ambient_temperature      100.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1032
_cod_database_code               3000284
_cod_hold_until_date             2021-06-04
Synthesis and Structure of the Perovskite-Type Phase Ba4CuYW2O12
Bryntse, Ingrid; Acta Chemica Scandinavica 44 (1990) 855–856; doi:10.3891/acta.chem.scand.44-0855

data_1559950
_publ_section_title
;
 Synthesis and Structure of the Perovskite-Type Phase Ba4CuYW2O12
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              855
_journal_page_last               856
_journal_paper_doi               10.3891/acta.chem.scand.44-0855
_journal_volume                  44
_journal_year                    1990
_chemical_formula_moiety         'Cu O12 W2 Y, 4(Ba)'
_chemical_formula_sum            'Ba4 Cu O12 W2 Y'
_chemical_formula_weight         1261.43
_chemical_name_common
;
Ba4CuYW2O12
;
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.3065(6)
_cell_length_b                   8.3065(6)
_cell_length_c                   8.3065(6)
_cell_volume                     573.13(7)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    150.059
_exptl_crystal_density_diffrn    7.310
_exptl_crystal_F_000             1072
_pd_proc_ls_prof_R_factor        0.046
_pd_proc_ls_prof_wR_factor       0.060
_refine_ls_R_Fsqd_factor         0.068
_refine_ls_R_I_factor            0.048
_cod_data_source_file            Acta-Chem-Scand-1990-44-855.cif
_cod_data_source_block           1
_cod_original_cell_volume        573.13(12)
_cod_database_code               1559950
Anticholinergic Agents. 2. Absolute Configurations of 2-Methyl-1,1-Diphenyl-3-(1-piperidyl)-1-propanol and 2-Methyl-1,1-diphenyl-3-(1-pyrrolidyl)-1-propanol. Crystal Structures of the Corresponding Mandelates
Sjo, Peter; Groth, Per; Aasen, Arne Jorgen; Acta Chemica Scandinavica 44 (1990) 957–962; doi:10.3891/acta.chem.scand.44-0957

data_1559951
_publ_section_title
;
 Anticholinergic Agents. 2. Absolute Configurations of
 2-Methyl-1,1-Diphenyl-3-(1-piperidyl)-1-propanol and
 2-Methyl-1,1-diphenyl-3-(1-pyrrolidyl)-1-propanol. Crystal Structures of
 the Corresponding Mandelates
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              957
_journal_page_last               962
_journal_paper_doi               10.3891/acta.chem.scand.44-0957
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C29 H35 N O4'
_chemical_formula_weight         461.59
_chemical_name_common
;
2-Methyl-1,1-Diphenyl-3-(1-piperidyl)-1-propanol Mandelate
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.951(2)
_cell_length_b                   14.645(2)
_cell_length_c                   17.163(2)
_cell_volume                     2501.2(7)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.24
_refine_ls_number_reflns         2084
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1990-44-957-1.cif
_cod_data_source_block           1
_cod_database_code               1559951
Anticholinergic Agents. 2. Absolute Configurations of 2-Methyl-1,1-Diphenyl-3-(1-piperidyl)-1-propanol and 2-Methyl-1,1-diphenyl-3-(1-pyrrolidyl)-1-propanol. Crystal Structures of the Corresponding Mandelates
Sjo, Peter; Groth, Per; Aasen, Arne Jorgen; Acta Chemica Scandinavica 44 (1990) 957–962; doi:10.3891/acta.chem.scand.44-0957

data_1559952
_publ_section_title
;
 Anticholinergic Agents. 2. Absolute Configurations of
 2-Methyl-1,1-Diphenyl-3-(1-piperidyl)-1-propanol and
 2-Methyl-1,1-diphenyl-3-(1-pyrrolidyl)-1-propanol. Crystal Structures of
 the Corresponding Mandelates
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              957
_journal_page_last               962
_journal_paper_doi               10.3891/acta.chem.scand.44-0957
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C28 H33 N O4'
_chemical_formula_weight         447.565
_chemical_name_common
;
2-Methyl-1,1-diphenyl-3-(1-pyrrolidyl)-1-propanol Mandelate
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.908(3)
_cell_length_b                   14.572(5)
_cell_length_c                   17.075(4)
_cell_volume                     2465.3(13)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.24
_refine_ls_number_reflns         1913
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1990-44-957-2.cif
_cod_data_source_block           2
_cod_database_code               1559952
Rakovský, Erik; Šebesta, Radovan; Palchykov, Vitalii; To be published  () –; doi:

data_3000285
_journal_name_full               'To be published'
_chemical_formula_sum            'C35 H33 N3 O4'
_chemical_name_systematic
;         
 2-((3R*,3'S*,4'R*,5'S*)-1-benzyl-3'-(4-methoxyphenyl)-2-oxo-5'-
phenylspiro[indoline-3,2'-pyrrolidin]-4'-yl)-N,N-dimethyl-2-oxoacetamide
;
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.397(5)
_cell_angle_gamma                90
_cell_length_a                   12.6070(7)
_cell_length_b                   10.0698(6)
_cell_length_c                   24.0356(16)
_cell_measurement_temperature    100(2)
_cell_volume                     2968.3(3)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1539
_cod_database_code               3000285
_cod_hold_until_date             2021-06-06
Disordered off-center direction of Ti4+ in pseudo-cubic type BaTiO3 prepared by mixed hydroxide process
Aimi, A.; Horiuchi, K.; Yamaguchi, Y.; Ito, S.; Fujimoto, K.; Journal of the Ceramic Society of Japan 129 (2021) 73–78; doi:10.2109/jcersj2.20147

data_1559963
_publ_section_title
;
 Disordered off-center direction of Ti4+ in pseudo-cubic type BaTiO3
 prepared by mixed hydroxide process
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              73
_journal_page_last               78
_journal_paper_doi               10.2109/jcersj2.20147
_journal_volume                  129
_journal_year                    2021
_chemical_formula_sum            'Ba O3 Ti'
_chemical_name_common            'cubic BaTiO3'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   4.03542(13)
_cell_length_b                   4.03542(13)
_cell_length_c                   4.03542(13)
_cell_volume                     65.715(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            BaTiO3-cubic.cif
_cod_data_source_block           BaTiO3-cubic
_cod_original_cell_volume        65.715256
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               1559963
Disordered off-center direction of Ti4+ in pseudo-cubic type BaTiO3 prepared by mixed hydroxide process
Aimi, A.; Horiuchi, K.; Yamaguchi, Y.; Ito, S.; Fujimoto, K.; Journal of the Ceramic Society of Japan 129 (2021) 73–78; doi:10.2109/jcersj2.20147

data_1559964
_publ_section_title
;
 Disordered off-center direction of Ti4+ in pseudo-cubic type BaTiO3
 prepared by mixed hydroxide process
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              73
_journal_page_last               78
_journal_paper_doi               10.2109/jcersj2.20147
_journal_volume                  129
_journal_year                    2021
_chemical_formula_sum            'Ba O3 Ti'
_chemical_name_common            'tetragonal BaTiO3'
_space_group_IT_number           99
_space_group_name_Hall           'P 4 -2'
_space_group_name_H-M_alt        'P 4 m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   3.99048(9)
_cell_length_b                   3.99048(9)
_cell_length_c                   4.02303(10)
_cell_volume                     64.062(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            BaTiO3-tetra.cif
_cod_data_source_block           BaTiO3-tetragonal
_cod_original_cell_volume        64.062446
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               1559964