LMucko/crystallography-open-database huggingface dataset:
Phenomenon of Conversion Polymorphism in Bi-Containing Metastable Perovskites
Khalyavin, Dmitry; Salak, Andrei; Frtman, Elena; Kotlyar, Oleksandr; Eardley, Edwin; Olekhnovich, N. M.; Pushkarev, Anatoli; Radyush, Yury; Fedorchenko, Alexey; Desnenko, Vladimir; Manuel, Pascal; Ding, Lei; Cizmar, Erik; Feher, Alexander; Chemical Communications  (2019) –; doi:10.1039/C9CC00472F

data_7123213
_publ_section_title
;
 Phenomenon of Conversion Polymorphism in Bi-Containing Metastable
 Perovskites
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00472F
_journal_year                    2019
_chemical_formula_moiety         'Bi2 O6 Sc2'
_chemical_formula_sum            'Bi2 O6 Sc2'
_chemical_formula_weight         603.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.6770(4)
_cell_length_b                   16.1630(2)
_cell_length_c                   5.82445(18)
_cell_measurement_temperature    300
_cell_volume                     1099.28(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'WISH beamline, ISIS'
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    7.298
_exptl_crystal_F_000             608.8
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            152.8270
_pd_meas_2theta_range_inc        23.353529
_pd_meas_2theta_range_max        103417.67188
_pd_meas_2theta_range_min        7267.56836
_pd_meas_number_of_points        4122
_pd_meas_scan_method             tof
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.7735
_pd_proc_ls_prof_wR_expected     1.0927
_pd_proc_ls_prof_wR_factor       6.4403
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     72
_refine_ls_number_reflns         4751
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.7283
_cod_data_source_file            c9cc00472f3.cif
_cod_data_source_block           Y5Al3O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               7123213
_pd_proc_ls_prof_cr_factor       12.6842
_pd_proc_ls_prof_cwr_factor      10.6874
_pd_proc_ls_prof_cwr_expected    1.8134
_pd_proc_ls_prof_chi2            34.7359
_pd_proc_ls_prof_echi2           35.1638
Phenomenon of Conversion Polymorphism in Bi-Containing Metastable Perovskites
Khalyavin, Dmitry; Salak, Andrei; Frtman, Elena; Kotlyar, Oleksandr; Eardley, Edwin; Olekhnovich, N. M.; Pushkarev, Anatoli; Radyush, Yury; Fedorchenko, Alexey; Desnenko, Vladimir; Manuel, Pascal; Ding, Lei; Cizmar, Erik; Feher, Alexander; Chemical Communications  (2019) –; doi:10.1039/C9CC00472F

data_7123214
_publ_section_title
;
 Phenomenon of Conversion Polymorphism in Bi-Containing Metastable
 Perovskites
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00472F
_journal_year                    2019
_chemical_formula_moiety         'Bi16 Fe11.20 O48 Sc4.80'
_chemical_formula_sum            'Bi16 Fe11.2 O48 Sc4.8'
_chemical_formula_weight         4953.01
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.6605(2)
_cell_length_b                   15.7832(5)
_cell_length_c                   11.3751(4)
_cell_measurement_temperature    300
_cell_volume                     1016.26(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'WISH beamline, ISIS'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    8.0929
_exptl_crystal_F_000             709
_pd_char_colour                  brown
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            121.6600
_pd_meas_2theta_range_inc        25.158762
_pd_meas_2theta_range_max        109083.48438
_pd_meas_2theta_range_min        7463.46338
_pd_meas_number_of_points        4122
_pd_meas_scan_method             tof
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.2762
_pd_proc_ls_prof_wR_expected     1.5066
_pd_proc_ls_prof_wR_factor       4.9997
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.1535
_cod_data_source_file            c9cc00472f1.cif
_cod_data_source_block           nuclear
_cod_original_formula_sum        'Bi16 Fe11.20 O48 Sc4.80'
_cod_database_code               7123214
_pd_proc_ls_prof_cr_factor       13.0246
_pd_proc_ls_prof_cwr_factor      9.8563
_pd_proc_ls_prof_cwr_expected    2.9702
_pd_proc_ls_prof_chi2            11.0119
_pd_proc_ls_prof_echi2           11.0598
Layered Zn2[Co(CN)6](CH3COO) double metal cyanide: a two-dimensional DMC phase with excellent catalytic performance
Marquez, Carlos; Simonov, Arkadiy; Wharmby, Michael T.; Van Goethem, Cédric; Vankelecom, Ivo F.J.; Bueken, Bart; Krajnc, Andraž; Mali, Gregor; De Vos, Dirk; De Baerdemaeker, Trees; Chemical Science  (2019) –; doi:10.1039/C9SC00527G

data_1550841
_publ_section_title
;
 Layered Zn2[Co(CN)6](CH3COO) double metal cyanide: a two-dimensional DMC
 phase with excellent catalytic performance
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00527G
_journal_year                    2019
_chemical_formula_moiety         '	C8 Co N6 O4 Zn2, 2(O)'
_chemical_formula_sum            'C8 Co N6 O6 Zn2'
_chemical_formula_weight         465.85
_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'
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6701(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3804(3)
_cell_length_b                   7.50396(16)
_cell_length_c                   8.4883(2)
_cell_measurement_temperature    298
_cell_volume                     785.96(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'P02.1, PETRA III, DESY, Hamburg, Germany'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.20738
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_pd_meas_number_of_points        2241
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        11.70000
_pd_proc_2theta_range_min        0.50000
_pd_proc_ls_prof_R_factor        0.0164
_pd_proc_ls_prof_wR_expected     0.0292
_pd_proc_ls_prof_wR_factor       0.0236
_refine_ls_goodness_of_fit_all   0.80719
_refine_ls_R_I_factor            0.0131
_refine_ls_shift/su_max          0.0201812699
_reflns_d_resolution_high        12.33935
_reflns_d_resolution_low         0.97583
_reflns_number_total             972
_cod_data_source_file            c9sc00527g2.cif
_cod_data_source_block           outputcif
_cod_depositor_comments
;
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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        785.97(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1550841
Mechanochemical preparation of molecular and ionic co-crystals of the hormone melatonin
Shemchuk, O.; André, V.; Duarte, M. T.; Braga, D.; Grepioni, F.; CrystEngComm 21 (2019) 2949–; doi:10.1039/C9CE00316A

data_7232572
_publ_section_title
;
 Mechanochemical preparation of molecular and ionic co-crystals of the
 hormone melatonin
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2949
_journal_paper_doi               10.1039/C9CE00316A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C26 H32 Ca Cl2 N4 O6'
_chemical_formula_sum            'C26 H32 Ca Cl2 N4 O6'
_chemical_formula_weight         611.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2019-03-04 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6349(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9658(4)
_cell_length_b                   8.93532(14)
_cell_length_c                   8.98702(18)
_cell_measurement_temperature    298
_cell_volume                     1501.51(5)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    1.299
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0374
_pd_proc_ls_prof_wR_expected     0.0217
_pd_proc_ls_prof_wR_factor       0.0483
_refine_ls_goodness_of_fit_all   2.22789
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0178
_refine_ls_shift/su_max          1.65330873e-017
_cod_data_source_file            c9ce00316a2.cif
_cod_data_source_block           CaCl2_Mehatonin_hydrate
_cod_depositor_comments
'Adding full bibliography for 7232572--7232574.cif.'
_cod_original_cell_volume        1501.50(5)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7232572
Mechanochemical preparation of molecular and ionic co-crystals of the hormone melatonin
Shemchuk, O.; André, V.; Duarte, M. T.; Braga, D.; Grepioni, F.; CrystEngComm 21 (2019) 2949–; doi:10.1039/C9CE00316A

data_7232573
_publ_section_title
;
 Mechanochemical preparation of molecular and ionic co-crystals of the
 hormone melatonin
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2949
_journal_paper_doi               10.1039/C9CE00316A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C30 H42 N6 O4'
_chemical_formula_sum            'C30 H42 N6 O4'
_chemical_formula_weight         550.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0500(7)
_cell_length_b                   9.8304(4)
_cell_length_c                   9.3339(3)
_cell_measurement_temperature    298
_cell_volume                     1510.44(10)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    1.210
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0358
_pd_proc_ls_prof_wR_expected     0.0118
_pd_proc_ls_prof_wR_factor       0.0453
_refine_ls_goodness_of_fit_all   3.84067
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0115
_refine_ls_shift/su_max          0.0138088926
_cod_data_source_file            c9ce00316a2.cif
_cod_data_source_block           Piperazine_melatonin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

 Adding full bibliography for 7232572--7232574.cif.
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7232573
Mechanochemical preparation of molecular and ionic co-crystals of the hormone melatonin
Shemchuk, O.; André, V.; Duarte, M. T.; Braga, D.; Grepioni, F.; CrystEngComm 21 (2019) 2949–; doi:10.1039/C9CE00316A

data_7232574
_publ_section_title
;
 Mechanochemical preparation of molecular and ionic co-crystals of the
 hormone melatonin
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2949
_journal_paper_doi               10.1039/C9CE00316A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C26 H32 Ca Cl2 N4 O6'
_chemical_formula_sum            'C26 H32 Ca Cl2 N4 O6'
_chemical_formula_weight         611.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6349(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9658(4)
_cell_length_b                   8.93532(14)
_cell_length_c                   8.98702(18)
_cell_measurement_temperature    298
_cell_volume                     1501.51(5)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    1.299
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0374
_pd_proc_ls_prof_wR_expected     0.0217
_pd_proc_ls_prof_wR_factor       0.0483
_refine_ls_goodness_of_fit_all   2.22789
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0178
_refine_ls_shift/su_max          0.00399572102
_cod_data_source_file            c9ce00316a2.cif
_cod_data_source_block           CaCl2_Melatonin_hydrate
_cod_depositor_comments
'Adding full bibliography for 7232572--7232574.cif.'
_cod_original_cell_volume        1501.50(5)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7232574
Ca-, Sr-, and Ba-Coordination polymers based on anthranilic acid via mechanochemistry.
Al-Terkawi, Abdal-Azim; Scholz, Gudrun; Prinz, Carsten; Emmerling, Franziska; Kemnitz, Erhard; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6513–6521; doi:10.1039/c9dt00991d

data_1550864
_publ_section_title
;
 Ca-, Sr-, and Ba-Coordination polymers based on anthranilic acid via
 mechanochemistry.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6513
_journal_page_last               6521
_journal_paper_doi               10.1039/c9dt00991d
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'Mechanochemical synthesis'
_chemical_formula_moiety         'C14 H14 Ba N2 O5'
_chemical_formula_sum            'C14 H14 Ba N2 O5'
_chemical_formula_weight         427.60
_chemical_name_mineral           'Ba-Anthranilate monohydrate'
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.0208(11)
_cell_length_b                   12.1669(4)
_cell_length_c                   7.8220(2)
_cell_measurement_temperature    293
_cell_volume                     2952.23(16)
_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Stoe Stadi MP'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_exptl_absorpt_coefficient_mu    2.679
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             1664
_pd_meas_2theta_range_max        54
_pd_meas_2theta_range_min        1.2
_pd_proc_2theta_range_inc        0.015
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       4.65
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   2.95
_refine_ls_R_I_factor            1.863
_cod_data_source_file            c9dt00991d2.cif
_cod_data_source_block           BaIobPbcn
_cod_depositor_comments
'Adding full bibliography for 1550862--1550864.cif.'
_cod_original_cell_volume        2952.24(17)
_cod_database_code               1550864
Crystal structure of hexagonal SrAl2O4 at 1073 K
Fukuda, K.; Fukushima, K.; Journal of Sold State Chemistry 178 (2005) 2709–2714; doi:

data_1550865
_publ_section_title
;
 Crystal structure of hexagonal SrAl2O4 at 1073 K
;
_journal_name_full               'Journal of Sold State Chemistry'
_journal_page_first              2709
_journal_page_last               2714
_journal_volume                  178
_journal_year                    2005
_chemical_formula_sum            'Al2 O4 Sr'
_chemical_name_common            SrAl2O4
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.9260(3)
_cell_length_b                   8.9260(3)
_cell_length_c                   8.4985(2)
_cell_volume                     586.39(3)
_cod_data_source_file            SrAl2O4.cif
_cod_data_source_block           SrAl2O4
_cod_original_formula_sum        'Sr Al2 O4'
_cod_database_code               1550865
Systematic rim cyano-functionalization of pillar[5]arene and corresponding host-guest property varieties.
Wang, Guo; Qiang, Hui; Guo, Yun-Zhe; Yang, Jie; Wen, Ke; Hu, Wei-Bo; Organic & biomolecular chemistry 17 (2019) 4600–4604; doi:10.1039/c9ob00396g

data_7156778
_publ_section_title
;
 Systematic rim cyano-functionalization of pillar[5]arene and
 corresponding host-guest property varieties.
;
_journal_issue                   18
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4600
_journal_page_last               4604
_journal_paper_doi               10.1039/c9ob00396g
_journal_volume                  17
_journal_year                    2019
_chemical_formula_sum            'C95 H95.5 N6.5 O16'
_chemical_formula_weight         1584.270
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2018-02-02
_audit_creation_method           'Olex2 1.2'
_audit_update_record
;
2018-09-30 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 103.049(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.2850(4)
_cell_length_b                   28.8977(11)
_cell_length_c                   25.3483(9)
_cell_volume                     8766.5(5)
_refine_ls_R_factor_all          0.079
_cod_data_source_file            c9ob00396g2.cif
_cod_data_source_block           mo_2cn_1_0m
_cod_depositor_comments
'Adding full bibliography for 7156778--7156780.cif.'
_cod_original_sg_symbol_Hall     P_2yb
_cod_original_formula_sum        'C95 H95.50 N6.50 O16'
_cod_database_code               7156778
Parise, John B.; Xia, Bingying; Simonson, Jack W.; Woerner, William R.; Plonka, Anna M.; Phillips, Brian L.; Ehm, Lars; To be published in Crystals  () –; doi:

data_3000229
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Al5 H O8'
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 90.000(4)
_cell_angle_gamma                120.000(6)
_cell_length_a                   5.6244(3)
_cell_length_b                   5.6244(3)
_cell_length_c                   8.8417(3)
_cell_measurement_temperature    100
_cell_volume                     242.22(2)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_refine_ls_goodness_of_fit_gt    2.39
_refine_ls_goodness_of_fit_ref   2.33
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0621
_cod_database_code               3000229
_cod_hold_until_date             2020-03-19
Parise, John B.; Xia, Bingying; Simonson, Jack W.; Woerner, William R.; Plonka, Anna M.; Phillips, Brian L.; Ehm, Lars; To be published in Crystals  () –; doi:

data_3000230
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Al5 H O8'
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_length_a                   5.576099(17)
_cell_length_b                   5.5761
_cell_length_c                   8.77247(6)
_cell_volume                     236.2183(18)
_cod_database_code               3000230
_cod_hold_until_date             2020-03-19