LMucko/crystallography-open-database huggingface dataset:
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer B. Mahmood; Emad K. Al-Shakarchi; Brahim Elouadi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1512120
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_structural     'Ba0.9 Sr0.1 Ti O3'
_chemical_formula_sum            'Ba0.9 O3 Sr0.1 Ti'
_chemical_formula_weight         320.825
_chemical_formula_weight_meas    228.220
_chemical_melting_point          1900.000
_chemical_name_common
;
BST
;
_chemical_name_structure_type
;
Perovskite
;
_chemical_name_systematic
;
Barium Strontium Titanate
;
_space_group_IT_number           99
_symmetry_Int_Tables_number      99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_audit_creation_date             2013-07-23
_audit_creation_method           ' Natheer'
_audit_update_record             2013-07-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9940
_cell_length_b                   3.9940
_cell_length_c                   4.0080
_cell_volume                     63.936
_exptl_crystal_density_meas      5.930
_cod_data_source_file            BST9.cif
_cod_data_source_block           BST9
_cod_depositor_comments          'correct the publisher name'
_cod_original_cell_volume        63.9
_cod_original_sg_symbol_Hall     P_4_-2
_cod_original_formula_sum        'Ba0.9 Sr0.1 O3 Ti'
_cod_database_code               1512120
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer B. Mahmood; Emad K. Al-Shakarchi; Brahim Elouadi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1512121
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_analytical     Ba(0.8)Sr(0.2)TiO3
_chemical_formula_structural     BST
_chemical_formula_sum            'Ba0.8 O3 Sr0.2 Ti'
_chemical_formula_weight_meas    223.250
_chemical_name_systematic
;
Barium strontium titanate
;
_space_group_IT_number           99
_symmetry_Int_Tables_number      99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_audit_creation_date             2013-07-21
_audit_creation_method           'natheer '
_audit_update_record             2013-07-22
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9890
_cell_length_b                   3.9890
_cell_length_c                   3.9950
_cell_volume                     63.569
_exptl_crystal_density_meas      5.830
_cod_data_source_file            BST8.cif
_cod_data_source_block           BST8
_cod_original_cell_volume        63.6
_cod_original_sg_symbol_Hall     P_4_-2
_cod_original_formula_sum        'Ba0.8 Sr0.2 Ti O3'
_cod_database_code               1512121
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer, B. Mahmood; Emad, K. Al-Shakarchi; Brahim, Elouadi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1512122
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_analytical     Ba(0.7)Sr(0.3)TiO3
_chemical_formula_structural     BST
_chemical_formula_sum            'Ba0.7 O3 Sr0.3 Ti'
_chemical_formula_weight_meas    218.280
_chemical_name_structure_type
;
perovskite
;
_chemical_name_systematic
;
Barium strontium titanate
;
_space_group_IT_number           99
_symmetry_Int_Tables_number      99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_audit_creation_date             2013-07-23
_audit_creation_method           Natheer
_audit_update_record             2013-07-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9820
_cell_length_b                   3.9820
_cell_length_c                   3.9830
_cell_volume                     63.156
_exptl_crystal_density_meas      5.740
_cod_data_source_file            BST7.cif
_cod_data_source_block           BST7
_cod_original_cell_volume        63.2
_cod_original_sg_symbol_Hall     P_4_-2
_cod_original_formula_sum        'Ba0.7 Sr0.3 Ti O3'
_cod_database_code               1512122
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer, B. Mahmood; Emad, K. Al-Shakarchi; Brahim, Elouadi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1512123
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_analytical     Ba(0.5)Sr(0.5)TiO3
_chemical_formula_structural     'Ba0.5 Sr0.5 Ti O3'
_chemical_formula_sum            'Ba0.5 O3 Sr0.5 Ti'
_chemical_formula_weight_meas    208.340
_chemical_name_structure_type
;
Perovskite
;
_chemical_name_systematic
;
Barium Strontium Titanate
;
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             2013-07-23
_audit_creation_method           ' Natheer '
_audit_update_record             2013-07-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9560
_cell_length_b                   3.9560
_cell_length_c                   3.9560
_cell_volume                     61.911
_exptl_crystal_density_meas      5.590
_cod_data_source_file            BST5.cif
_cod_data_source_block           BST5
_cod_depositor_comments
'the applied changes to the file is to correct the chemical formula'
_cod_original_cell_volume        61.9
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_original_formula_sum        'Ba0.5 Sr0.5 O3 Ti '
_cod_database_code               1512123
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer B. Mahmood; Emad K. Al-Shakarchi; Brahim Elouadi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1512124
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_analytical     SrTiO3
_chemical_formula_structural     SrTiO3
_chemical_formula_sum            'O3 Sr Ti'
_chemical_formula_weight_meas    183.490
_chemical_name_structure_type
;
Perovskite
;
_chemical_name_systematic
;
strontium titanate
;
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             2013-07-23
_audit_creation_method           ' Natheer'
_audit_update_record             2013-07-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.8990
_cell_length_b                   3.8990
_cell_length_c                   3.8990
_cell_volume                     59.273
_exptl_crystal_density_meas      5.140
_cod_data_source_file            ST.cif
_cod_data_source_block           ST
_cod_original_cell_volume        59.3
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_original_formula_sum        'Sr Ti O3'
_cod_database_code               1512124
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer B. Mahmood; Emad K. Al-Shakarchi; Brahim Elouadi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1512125
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_analytical     'Ba0.6 Sr0.4 Ti O3'
_chemical_formula_structural     'Ba0.6 Sr0.4 Ti O3'
_chemical_formula_sum            'Ba0.6 O3 Sr0.4 Ti'
_chemical_formula_weight         320.825
_chemical_formula_weight_meas    213.31
_chemical_name_structure_type    Perovskite
_chemical_name_systematic        'Barium strontium titanate'
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             2013-07-23
_audit_creation_method           Natheer
_audit_update_record             2013-07-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9690
_cell_length_b                   3.9690
_cell_length_c                   3.9690
_cell_volume                     62.524
_exptl_crystal_density_meas      5.670
_cod_data_source_file            BST6new.cif
_cod_data_source_block           BST6
_cod_depositor_comments
;
 Corrected the value of the '_chemical_name_common' data item.

 Antanas Vaitkus,
 2021-08-04
;
_cod_original_cell_volume        62.5
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_original_formula_sum        'Ba0.6 Sr0.4 Ti O3'
_cod_database_code               1512125
Syntheses, structure and near-infrared (NIR) luminescence of Er2, Yb2, ErYb of homodinuclear and heterodinuclear lanthanide(iii) complexes based on salen ligand
Gao, Ting; Yang, Yu; Sun, Wen-Bin; Li, Guang-Ming; Hou, Guang-Feng; Yan, Peng-Fei; Li, Ji-Tong; Ding, Dan-Dan; CrystEngComm 15 (2013) 6213–; doi:10.1039/c3ce40714d

data_7210312
_publ_section_title
;
 Syntheses, structure and near-infrared (NIR) luminescence of Er2, Yb2,
 ErYb of homodinuclear and heterodinuclear lanthanide(iii) complexes based
 on salen ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6213
_journal_paper_doi               10.1039/c3ce40714d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C48 H42 Er2 N6 O6'
_chemical_formula_weight         1133.400
_space_group_IT_number           9
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             2012-04-25
_audit_creation_method           SHELXL-97
_audit_update_record             2012-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 101.88(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   26.880(5)
_cell_length_b                   19.664(4)
_cell_length_c                   16.830(3)
_cell_volume                     8705(3)
_refine_ls_R_factor_all          0.054
_cod_data_source_file            c3ce40714d.txt
_cod_data_source_block           j8
_cod_original_cell_volume        8705.3(30)
_cod_original_sg_symbol_Hall     C_-2yc
_cod_database_code               7210312
Mechanochemical Conversions Between Crystalline Polymorphs of a Complex Organic Solid
Altheimer, Benjamin D.; Pagola, Silvina; Zeller, Matthias; Mehta, Manish A.; Crystal Growth & Design 13 (2013) 3447–; doi:10.1021/cg400344z

data_4507942
_publ_section_title
;
 Mechanochemical Conversions Between Crystalline Polymorphs of a Complex
 Organic Solid
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3447
_journal_paper_doi               10.1021/cg400344z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C11 H14 N2 O2'
_chemical_formula_sum            'C11 H14 N2 O2'
_chemical_formula_weight         206.25
_chemical_name_common            Ac-Phe-NH2
_chemical_name_systematic        ' N-acetyl-L-phenylalanyl-NH2'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.7718(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   38.5979(4)
_cell_length_b                   4.97425(5)
_cell_length_c                   23.1869(3)
_cell_measurement_temperature    298
_cell_volume                     4387.19(9)
_computing_structure_refinement  GSAS
_computing_structure_solution    pssp
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
 Beamline X16C of the National Synchrotron Light Source
 Si(111) double monochromator, parallel beam monitored with an ion chamber, 
 Ge(111) analyzer crystal after the sample and before the detector for good 
 angular resolution, out-of-plane resolution was given by slits, 
 NaI(Tl) scintillation detector
;
_diffrn_radiation_monochromator  Si
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699680
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1760
_pd_char_colour                  white
_pd_prep_pressure                101
_pd_prep_temperature             298
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    260
_refine_ls_number_parameters     238
_refine_ls_number_restraints     196
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg400344z_si_003.cif
_cod_data_source_block           Ac-Phe-NH2-gamma-polymorph
_cod_original_cell_volume        4387.20(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4507942
Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries
Chen, Hailong; Hao, Qing; Zivkovic, Olivera; Hautier, Geoffroy; Du, Lin-Shu; Tang, Yuanzhi; Hu, Yan-Yan; Ma, Xiaohua; Grey, Clare P.; Ceder, Gerbrand; Chemistry of Materials 25 (2013) 2777–; doi:10.1021/cm400805q

data_4001786
_publ_section_title
;
 Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for
 Na-Ion Batteries
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2777
_journal_paper_doi               10.1021/cm400805q
_journal_volume                  25
_journal_year                    2013
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C Mn O7 P, 3(Na)'
_chemical_formula_structural     'Na3 Mn (P O4) (C O3)'
_chemical_formula_sum            'C Mn Na3 O7 P'
_chemical_formula_weight         278.89
_chemical_name_common            sidorenkite
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1225(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.98593(11)
_cell_length_b                   6.73577(5)
_cell_length_c                   5.15998(4)
_cell_measurement_radiation      Synchrotron
_cell_measurement_temperature    300
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.775192
_cell_volume                     312.318(5)
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.775192
_exptl_absorpt_coefficient_mu    2.55
_exptl_crystal_density_diffrn    2.966
_pd_block_id                     2012-08-31T16:30|TEST2_phase1|mpc||
_pd_char_atten_coef_mu_calc      2.561
_pd_phase_name
;
;
_cod_data_source_file            cm400805q_si_001.cif
_cod_data_source_block           TEST2_phase_1
_cod_original_cell_volume        312.318(7)
_cod_database_code               4001786
Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3xNd2/3‒xTiO3 Perovskites
Abakumov, Artem M.; Erni, Rolf; Tsirlin, Alexander A.; Rossell, Marta D.; Batuk, Dmitry; Nénert, Gwilherm; Van Tendeloo, Gustaaf; Chemistry of Materials 25 (2013) 2670–2683; doi:10.1021/cm4012052

data_4001797
_publ_section_title
;
 Frustrated Octahedral Tilting Distortion in the Incommensurately
 Modulated Li3xNd2/3--xTiO3 Perovskites
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2670
_journal_page_last               2683
_journal_paper_doi               10.1021/cm4012052
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Li25 Nd125 O600 Ti200'
_space_group_IT_number           6
_symmetry_Int_Tables_number      6
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   38.310600
_cell_length_b                   7.724370
_cell_length_c                   38.279900
_cell_volume                     11327.989
_cod_data_source_file            cm4012052_si_003.cif
_cod_data_source_block           X
_cod_original_sg_symbol_Hall     P_-2y
_cod_database_code               4001797
Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3xNd2/3‒xTiO3 Perovskites
Abakumov, Artem M.; Erni, Rolf; Tsirlin, Alexander A.; Rossell, Marta D.; Batuk, Dmitry; Nénert, Gwilherm; Van Tendeloo, Gustaaf; Chemistry of Materials 25 (2013) 2670–2683; doi:10.1021/cm4012052

data_4001798
_publ_section_title
;
 Frustrated Octahedral Tilting Distortion in the Incommensurately
 Modulated Li3xNd2/3--xTiO3 Perovskites
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2670
_journal_page_last               2683
_journal_paper_doi               10.1021/cm4012052
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Li25 Nd125 O600 Ti200'
_space_group_IT_number           25
_symmetry_space_group_name_Hall  'P -2 2'
_symmetry_space_group_name_H-M   'P 2 m m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   38.310600
_cell_length_b                   38.279869
_cell_length_c                   7.724372
_cell_volume                     11327.983
_cod_data_source_file            cm4012052_si_004.cif
_cod_data_source_block           X
_cod_database_code               4001798
Competitive I2Sorption by Cu-BTC from Humid Gas Streams
Sava, Dorina F.; Chapman, Karena W.; Rodriguez, Mark A.; Greathouse, Jeffery A.; Crozier, Paul S.; Zhao, Haiyan; Chupas, Peter J.; Nenoff, Tina M.; Chemistry of Materials 25 (2013) 2591–; doi:10.1021/cm401762g

data_4001800
_publ_section_title
;
 Competitive I2Sorption by Cu-BTC from Humid Gas Streams
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2591
_journal_paper_doi               10.1021/cm401762g
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety
;
  'C288 H192 Cu48 I21.25 O240, 7(I1.75), 
10(I1.50), 19(I1.25), 14(I1.00)' 
;
_chemical_formula_sum            'C288 H192 Cu48 I108.75 O240'
_chemical_formula_weight         24343.09
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2012-11-05
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   25.9981
_cell_length_b                   26.2767
_cell_length_c                   26.5511
_cell_measurement_temperature    298(2)
_cell_volume                     18138.232
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 100.0
_diffrn_radiation_wavelength     0.2128
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10995.8
_cod_data_source_file            cm401762g_si_002.cif
_cod_data_source_block           I2@Cu-BTC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (1288 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        18138.23
_cod_database_code               4001800