LMucko/crystallography-open-database huggingface dataset:
Ab initio structure determination of BiPb2VO6 from powder diffraction data
Evans, John; Evans, Ivana R.; Howard, Judith A. K.; Withers, Ray L.; Chemical Communications 19 (2001) 1984–1985; doi:10.1039/B105242J

data_7123820
_publ_section_title
;
 Ab initio structure determination of BiPb2VO6 from powder diffraction
 data
;
_journal_name_full               'Chemical Communications'
_journal_page_first              1984
_journal_page_last               1985
_journal_paper_doi               10.1039/B105242J
_journal_volume                  19
_journal_year                    2001
_chemical_formula_sum            'Bi4 O24 Pb8 V4'
_chemical_formula_weight         3081.28
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.278(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.7219(2)
_cell_length_b                   5.8443(1)
_cell_length_c                   29.0762(7)
_cell_volume                     1308.53(5)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    7.820
_exptl_crystal_F_000             2544
_pd_proc_ls_prof_wR_expected     0.0382
_cod_data_source_file            Chem-Comm-2001-19-1984.cif
_cod_data_source_block           paper_10.inp,wRp=3.82%
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7123820
A highly crystalline layered silicate with three-dimensionally microporous layers
Hae-Kwon Jeong; Sankar Nair; Thomas Vogt; L Charles Dickinson; Michael Tsapatsis; Nature Materials 2 (2003) 53–58; doi:10.1038/nmat795

data_1552083
_publ_section_title
;
 A highly crystalline layered silicate with three-dimensionally
 microporous layers
;
_journal_name_full               'Nature Materials'
_journal_page_first              53
_journal_page_last               58
_journal_paper_doi               10.1038/nmat795
_journal_volume                  2
_journal_year                    2003
_chemical_formula_sum            'H8 Na2 O23 Si8 Sr2'
_chemical_formula_weight         821.953
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.5935(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.783(6)
_cell_length_b                   6.9395(18)
_cell_length_c                   13.581(4)
_cell_volume                     2145.0(10)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.0
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        41.99
_pd_meas_2theta_range_min        3.0
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        41.99
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           'Apr 20 13:54:09 2002'
_pd_proc_ls_prof_R_factor        0.0226
_pd_proc_ls_prof_wR_expected     0.0098
_pd_proc_ls_prof_wR_factor       0.0269
_refine_ls_goodness_of_fit_all   2.79
_refine_ls_number_parameters     103
_refine_ls_number_restraints     16
_refine_ls_shift/esd_max         2.06
_refine_ls_shift/esd_mean        0.19
_reflns_d_resolution_high        0.965
_reflns_d_resolution_low         11.379
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_observed          1251
_cod_data_source_file            Nature-Materials.-2003-2-53.cif
_cod_data_source_block           AMH3_publ
_cod_depositor_comments
;
 Added the _atom_site_type_symbol data item, marked attached hydrogen
 atoms and changed the capitalisation of some of the atoms site labels.

 Antanas Vaitkus,
 2021-10-12
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1552083
_pd_instr_radiation_probe        x-ray
Titanian andradite in the Nomo rodingite: Chemistry, crystallography, and reaction relations
Schmitt, A.C.; Tokuda, M.; Yoshiasa, A.; Nishiyama, T.; Journal of Mineralogical and Petrological Sciences 114 (2019) 111–121; doi:

data_1552103
_publ_section_title
;
 Titanian andradite in the Nomo rodingite: Chemistry, crystallography, and
 reaction relations
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              111
_journal_page_last               121
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'Ca3 Fe'
_chemical_name_common            'titanian andradite'
_chemical_name_mineral           'titanian andradite'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0750(6)
_cell_length_b                   12.0750(6)
_cell_length_c                   12.0750(6)
_cell_volume                     1760.60(15)
_cod_data_source_file            titanian-andradite.cif
_cod_data_source_block           titanian-andradite
_cod_original_formula_sum        'Ca3.0 Fe'
_cod_database_code               1552103
Anisotropic thermal lattice expansion and crystallographic structure of strontium aluminide within Al-10Sr alloy as measured by in-situ neutron diffraction
Liss, Klaus-Dieter; Harjo, Stefanus; Kawasaki, Takuro; Aizawa, Kazuya; Xu, Pingguang; Journal of Alloys and Compounds  (2021) TBA–TBA; doi:10.1016/j.jallcom.2021.159232

data_3000256
_publ_section_title
;
 Anisotropic thermal lattice expansion and crystallographic structure of
 strontium aluminide within Al-10Sr alloy as measured by in-situ neutron
 diffraction
;
_journal_issue                   TBA
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              TBA
_journal_page_last               TBA
_journal_paper_doi               10.1016/j.jallcom.2021.159232
_journal_volume                  TBA
_journal_year                    2021
_chemical_formula_sum            'Al4 Sr'
_chemical_name_common            'Aluminum Strontium (4/1)'
_chemical_name_mineral           'Strontium Aluminide'
_chemical_name_systematic        'Aluminum Strontium (4/1)'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_date             'Mon Oct 12 15:11:53 PDT 1998'
_audit_creation_method           'Maud, version 2.79'
_audit_update_record             'Tue Jul 16 01:26:44 EDT 2019'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.48908(48)
_cell_length_b                   4.48908(48)
_cell_length_c                   11.2064(15)
_cell_measurement_temperature    800
_cell_volume                     225.83(5)
_computing_structure_refinement  'Maud, version 2.8'
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_refine_ls_goodness_of_fit_all   0.051850148
_refine_ls_R_factor_all          0.10017986
_refine_ls_wR_factor_all         0.13817361
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.7
_cod_data_source_file            Al4Sr1563254804914.cif
_cod_data_source_block           Aluminum_Strontium_(4/1)
_cod_depositor_comments
;Extending hold period by 3 months (from 2019-12-16 to 2020-03-16)

 Releasing structure 3000256 into public domain as published material.
;
_cod_original_cell_volume        225.830(79)
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        'Al4 Sr1'
_cod_database_code               3000256
Tubular-shaped stoichiometric chrysotile nanocrystals
Falini, G.; Foresti, E.; Gazzano, M.; Gualtieri, A.F.; Leoni, M.; Lesci, I.G.; Roveri, N.; Chemistry - European Journal 10 (2004) 3043–3049; doi:10.1002/chem.200305685

data_1552115
_publ_section_title
;
 Tubular-shaped stoichiometric chrysotile nanocrystals
;
_journal_name_full               'Chemistry - European Journal'
_journal_page_first              3043
_journal_page_last               3049
_journal_paper_doi               10.1002/chem.200305685
_journal_volume                  10
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H4 Mg3 O9 Si2'
_chemical_name_common            Mg3Si2O5(OH)4
_chemical_name_mineral           chrysotile
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.340(1)
_cell_length_b                   9.241(1)
_cell_length_c                   14.689(2)
_cell_volume                     723.38(19)
_database_code_amcsd             0019917
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.544
_cod_data_source_file            chrysotile-Falini.cif
_cod_data_source_block           chrysotile
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Mg3 Si2 O9 H4'
_cod_database_code               1552115
White-Light Emission from a Structurally Simple Hydrazone
Shao, Baihao; Stankewitz, Nell; Morris, Jacob A.; Liptak, Matthew D.; Aprahamian, Ivan; Chemical Communications  (2019) –; doi:10.1039/C9CC03912K

data_7123896
_publ_section_title
;
 White-Light Emission from a Structurally Simple Hydrazone
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03912K
_journal_year                    2019
_chemical_formula_sum            'C22 H22 N4 O4'
_chemical_formula_weight         406.430
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2018-08-07
_audit_creation_method           Olex2
_audit_update_record
;
2018-08-07 deposited with the CCDC.    2019-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                81.626(1)
_cell_angle_beta                 83.017(1)
_cell_angle_gamma                89.043(1)
_cell_formula_units_Z            2
_cell_length_a                   8.1890(1)
_cell_length_b                   10.2031(2)
_cell_length_c                   12.0424(2)
_cell_volume                     988.07(3)
_refine_ls_R_factor_all          0.070
_cod_data_source_file            c9cc03912k2.cif
_cod_data_source_block           ia718a
_cod_original_cell_volume        988.1(0)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7123896
Manipulating the dynamics of mechanochemical ternary cocrystal formation
Kulla, Hannes; Michalchuk, Adam A. L.; Emmerling, Franziska; Chemical Communications  (2019) –; doi:10.1039/C9CC03034D

data_7123924
_publ_section_title
;
 Manipulating the dynamics of mechanochemical ternary cocrystal formation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03034D
_journal_year                    2019
_chemical_formula_moiety         'C5 H4 N2 O2, C6 H6 N2 O, C5 H8 O4'
_chemical_formula_sum            'C16 H18 N4 O7'
_chemical_formula_weight         378.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2019-07-20 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.2473(11)
_cell_angle_beta                 90.6137(15)
_cell_angle_gamma                92.843(2)
_cell_formula_units_Z            2
_cell_length_a                   4.91505(14)
_cell_length_b                   11.66385(19)
_cell_length_c                   15.5627(5)
_cell_measurement_temperature    298
_cell_volume                     887.25(4)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  PSI
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7082
_exptl_crystal_density_diffrn    1.416
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0236
_pd_proc_ls_prof_wR_expected     0.0262
_pd_proc_ls_prof_wR_factor       0.0383
_refine_ls_goodness_of_fit_all   1.45864
_refine_ls_number_parameters     151
_refine_ls_number_restraints     116
_refine_ls_R_I_factor            1.0000
_cod_data_source_file            c9cc03034d2.cif
_cod_data_source_block           POAIAGAcif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7123924
Manipulating the dynamics of mechanochemical ternary cocrystal formation
Kulla, Hannes; Michalchuk, Adam A. L.; Emmerling, Franziska; Chemical Communications  (2019) –; doi:10.1039/C9CC03034D

data_7123925
_publ_section_title
;
 Manipulating the dynamics of mechanochemical ternary cocrystal formation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03034D
_journal_year                    2019
_chemical_formula_moiety         'C5 H5 N3 O, C5 H8 O4, C6 H6 N2 O'
_chemical_formula_sum            'C16 H19 N5 O6'
_chemical_formula_weight         377.36
_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_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2019-07-20 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9747(7)
_cell_length_b                   10.9249(3)
_cell_length_c                   7.06559(18)
_cell_measurement_temperature    298
_cell_volume                     1773.44(9)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.413
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0156
_pd_proc_ls_prof_wR_expected     0.0050
_pd_proc_ls_prof_wR_factor       0.0264
_refine_ls_goodness_of_fit_all   5.27276
_refine_ls_number_parameters     174
_refine_ls_number_restraints     112
_refine_ls_R_I_factor            1.0000
_cod_data_source_file            c9cc03034d2.cif
_cod_data_source_block           PZAGAIAcif
_cod_original_cell_volume        1773.44(8)
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               7123925
Bulky yet flexible substituents in insertion polymerization with α-diimine nickel and palladium systems
Guo, Lihua; Sun, Wenting; Li, Shuaikang; Xu, Guoyong; Dai, Shengyu; Polymer Chemistry 10 (2019) 4866–; doi:10.1039/C9PY00857H

data_1552150
_publ_section_title
;
 Bulky yet flexible substituents in insertion polymerization with
 \a-diimine nickel and palladium systems
;
_journal_issue                   35
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4866
_journal_paper_doi               10.1039/C9PY00857H
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C45 H59 Cl N2 Pd'
_chemical_formula_weight         769.790
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2018-10-14
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 94.164(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.9097(14)
_cell_length_b                   11.7853(11)
_cell_length_c                   20.3376(18)
_cell_volume                     4042.3(6)
_refine_ls_R_factor_all          0.095
_cod_data_source_file            c9py00857h2.cif
_cod_data_source_block           181012f
_cod_depositor_comments
'Adding full bibliography for 1552149--1552150.cif.'
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               1552150
Lithium-ion conductivity and crystal structure of garnet-type solid electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x = 0.8
Kataoka, K.; Akimoto, J.; Journal of the Ceramic Society of Japan 127 (2019) 521–526; doi:10.2109/jcersj2.19022

data_1552152
_publ_section_title
;
 Lithium-ion conductivity and crystal structure of garnet-type solid
 electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x =
 0.8
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              521
_journal_page_last               526
_journal_paper_doi               10.2109/jcersj2.19022
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'La3 Li6.2 O12 Ta0.8 Zr1.2'
_chemical_name_common            Li6.2La3Zr1.2Ta0.8O12
_chemical_name_mineral           'garnet like'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9071(3)
_cell_length_b                   12.9071(3)
_cell_length_c                   12.9071(3)
_cell_volume                     2150.24(9)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li6.2La3Zr1.2Ta0.8O12.cif
_cod_data_source_block           Li6.2La3Zr1.2Ta0.8O12
_cod_original_formula_sum        'Li6.2 La3 Zr1.2 Ta0.8 O12'
_cod_database_code               1552152
Lithium-ion conductivity and crystal structure of garnet-type solid electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x = 0.5
Kataoka, K.; Akimoto, J.; Journal of the Ceramic Society of Japan 127 (2019) 521–526; doi:10.2109/jcersj2.19022

data_1552153
_publ_section_title
;
 Lithium-ion conductivity and crystal structure of garnet-type solid
 electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x =
 0.5
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              521
_journal_page_last               526
_journal_paper_doi               10.2109/jcersj2.19022
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'La3 Li6.5 O12 Ta0.5 Zr1.5'
_chemical_name_common            Li6.5La3Zr1.5Ta0.5O12
_chemical_name_mineral           'garnet like'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9216(6)
_cell_length_b                   12.9216(6)
_cell_length_c                   12.9216(6)
_cell_volume                     2157.49(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li6.5La3Zr1.5Ta0.5O12.cif
_cod_data_source_block           Li6.5La3Zr1.5Ta0.5O12
_cod_original_formula_sum        'Li6.5 La3 Zr1.5 Ta0.5 O12'
_cod_database_code               1552153
Lithium-ion conductivity and crystal structure of garnet-type solid electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x = 0.2
Kataoka, K.; Akimoto, J.; Journal of the Ceramic Society of Japan 127 (2019) 521–526; doi:10.2109/jcersj2.19022

data_1552154
_publ_section_title
;
 Lithium-ion conductivity and crystal structure of garnet-type solid
 electrolyte Li7-xLa3Zr2-xTaxO12 using single-crystal : structure with x =
 0.2
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              521
_journal_page_last               526
_journal_paper_doi               10.2109/jcersj2.19022
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'La3 Li6.8 O12 Ta0.2 Zr1.8'
_chemical_name_common            Li6.8La3Zr1.8Ta0.2O12
_chemical_name_mineral           'garnet like'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9448(4)
_cell_length_b                   12.9448(4)
_cell_length_c                   12.9448(4)
_cell_volume                     2169.13(12)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li6.8La3Zr1.8Ta0.2O12.cif
_cod_data_source_block           Li6.8La3Zr1.8Ta0.2O12
_cod_original_formula_sum        'Li6.8 La3 Zr1.8 Ta0.2 O12'
_cod_database_code               1552154