LMucko/crystallography-open-database huggingface dataset:
Synthesis, structure, and polymorphic transitions of praseodymium(iii) and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and Nd(BH<sub>4</sub>)<sub>3</sub>.
Payandeh GharibDoust, SeyedHosein; Heere, Michael; Nervi, Carlo; Sørby, Magnus H; Hauback, Bjørn C; Jensen, Torben R.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8307–8319; doi:10.1039/c8dt00118a

data_7702912
_publ_section_title
;
 Synthesis, structure, and polymorphic transitions of praseodymium(iii)
 and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and
 Nd(BH<sub>4</sub>)<sub>3</sub>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8307
_journal_page_last               8319
_journal_paper_doi               10.1039/c8dt00118a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_iupac          Nd(BH4)3
_chemical_formula_sum            'B3 H12 Nd'
_chemical_formula_weight         188.77
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.2034(5)
_cell_length_b                   11.2034(5)
_cell_length_c                   11.2034(5)
_cell_measurement_temperature    298
_cell_volume                     1406.21(11)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.007029
_pd_meas_2theta_range_max        10.15280
_pd_meas_2theta_range_min        1.11330
_pd_meas_number_of_points        1288
_pd_proc_2theta_range_inc        0.007029
_pd_proc_2theta_range_max        10.1524
_pd_proc_2theta_range_min        1.1129
_pd_proc_ls_prof_R_factor        1.0586
_pd_proc_ls_prof_wR_expected     0.0625
_pd_proc_ls_prof_wR_factor       2.3659
_pd_proc_wavelength              0.207240
_refine_ls_number_parameters     41
_refine_ls_number_reflns         186
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.0926
_cod_data_source_file            c8dt00118a1.cif
_cod_data_source_block           Pa-3
_cod_original_cell_volume        1406.19(10)
_cod_database_code               7702912
_publcif_datablock.id            {ecd48ab1-3d2b-4356-9f28-53fce86c8078}
_pd_proc_ls_prof_cr_factor       6.1703
_pd_proc_ls_prof_cwr_factor      10.1453
_pd_proc_ls_prof_cwr_expected    0.2679
_pd_proc_ls_prof_chi2            1433.7228
_pd_proc_ls_prof_echi2           1486.5513
Synthesis, structure, and polymorphic transitions of praseodymium(iii) and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and Nd(BH<sub>4</sub>)<sub>3</sub>.
Payandeh GharibDoust, SeyedHosein; Heere, Michael; Nervi, Carlo; Sørby, Magnus H; Hauback, Bjørn C; Jensen, Torben R.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8307–8319; doi:10.1039/c8dt00118a

data_7702914
_publ_section_title
;
 Synthesis, structure, and polymorphic transitions of praseodymium(iii)
 and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and
 Nd(BH<sub>4</sub>)<sub>3</sub>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8307
_journal_page_last               8319
_journal_paper_doi               10.1039/c8dt00118a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_iupac          Pr(BH4)3
_chemical_formula_sum            'B3 H12 Pr'
_chemical_formula_weight         185.4359
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.14402
_cell_length_b                   11.14402
_cell_length_c                   11.14402
_cell_measurement_temperature    463
_cell_volume                     1383.967
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.010307
_pd_meas_2theta_range_max        34.59544
_pd_meas_2theta_range_min        0.06698
_pd_meas_number_of_points        3352
_pd_proc_2theta_range_inc        0.010307
_pd_proc_2theta_range_max        34.5835
_pd_proc_2theta_range_min        0.0550
_pd_proc_ls_prof_R_factor        2.4394
_pd_proc_ls_prof_wR_expected     0.1374
_pd_proc_ls_prof_wR_factor       4.1961
_pd_proc_wavelength              0.712900
_refine_ls_number_parameters     42
_refine_ls_number_reflns         39
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.9243
_cod_data_source_file            c8dt00118a5.cif
_cod_data_source_block           Prosedium(III)_tris(borotetrahyd
_cod_original_cell_volume        1383.96851
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7702914
_publcif_datablock.id            {c2bafe35-2c17-42c4-ac74-1e1a2d170243}
_pd_proc_ls_prof_cr_factor       56.9791
_pd_proc_ls_prof_cwr_factor      41.8979
_pd_proc_ls_prof_cwr_expected    1.3719
_pd_proc_ls_prof_chi2            932.7623
_pd_proc_ls_prof_echi2           1059.0753
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
Synthesis, structure, and polymorphic transitions of praseodymium(iii) and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and Nd(BH<sub>4</sub>)<sub>3</sub>.
Payandeh GharibDoust, SeyedHosein; Heere, Michael; Nervi, Carlo; Sørby, Magnus H; Hauback, Bjørn C; Jensen, Torben R.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8307–8319; doi:10.1039/c8dt00118a

data_7702915
_publ_section_title
;
 Synthesis, structure, and polymorphic transitions of praseodymium(iii)
 and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and
 Nd(BH<sub>4</sub>)<sub>3</sub>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8307
_journal_page_last               8319
_journal_paper_doi               10.1039/c8dt00118a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_iupac          Pr(BD4)3
_chemical_formula_sum            'B3 D12 Pr'
_chemical_formula_weight         197.51
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            8
_cell_length_a                   7.46787
_cell_length_b                   7.46787
_cell_length_c                   19.95542
_cell_measurement_temperature    463
_cell_volume                     963.796
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.010306
_pd_meas_2theta_range_max        34.59540
_pd_meas_2theta_range_min        0.00520
_pd_meas_number_of_points        3358
_pd_proc_2theta_range_inc        0.010306
_pd_proc_2theta_range_max        34.6067
_pd_proc_2theta_range_min        0.0165
_pd_proc_ls_prof_R_factor        4.4543
_pd_proc_ls_prof_wR_expected     0.1022
_pd_proc_ls_prof_wR_factor       6.9069
_pd_proc_wavelength              0.712900
_refine_ls_number_parameters     1
_refine_ls_number_reflns         115
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            25.4290
_cod_data_source_file            c8dt00118a6.cif
_cod_data_source_block           R-3C
_cod_original_cell_volume        963.79523
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7702915
_publcif_datablock.id            {45235a2d-79ea-41ed-a328-9bb1891c96d1}
_pd_proc_ls_prof_cr_factor       47.7431
_pd_proc_ls_prof_cwr_factor      39.1071
_pd_proc_ls_prof_cwr_expected    0.5789
_pd_proc_ls_prof_chi2            4563.1934
_pd_proc_ls_prof_echi2           5211.8384
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
Solvent-tuned magnetic exchange interactions in Dy2 systems ligated by a μ-phenolato heptadentate Schiff base
Jiang, Zhijie; Sun, Lin; Li, Min; Wu, Haipeng; Xia, Zhengqiang; Ke, Hongshan; Zhang, Yiquan; Xie, Gang; Chen, Sanping; RSC Advances 9 (2019) 39640–; doi:10.1039/C9RA08754K

data_7239622
_publ_section_title
;
 Solvent-tuned magnetic exchange interactions in Dy2 systems ligated by a
 \m-phenolato heptadentate Schiff base
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              39640
_journal_paper_doi               10.1039/C9RA08754K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C62 H64 Cl6 Dy2 N8 O8'
_chemical_formula_weight         1586.910
_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             17-04-07
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2017-04-11 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                64.222(3)
_cell_angle_beta                 84.541(3)
_cell_angle_gamma                65.307(3)
_cell_formula_units_Z            1
_cell_length_a                   11.675(2)
_cell_length_b                   12.589(2)
_cell_length_c                   13.298(2)
_cell_volume                     1590.1(4)
_refine_ls_R_factor_all          0.067
_cod_data_source_file            c9ra08754k2.cif
_cod_data_source_block           xb0199_0m
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7239622
The low-temperature structure and phase transition of hemimorphite, Zn4Si2O7(OH)2.H2O
Libowitzky, E.; Schultz, A.J.; Young, D.M.; Zeitschrift fur Kristallographie 213 (1998) 659–668; doi:

data_8104544
_publ_section_title
;
 The low-temperature structure and phase transition of hemimorphite,
 Zn4Si2O7(OH)2.H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              659
_journal_page_last               668
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_common            'hemimorphite low T form 20 K'
_chemical_name_mineral           Zn4Si2O7(OH)2H2O
_space_group_IT_number           39
_space_group_name_Hall           'A 2 -2b'
_space_group_name_H-M_alt        'A e m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.354(1)
_cell_length_b                   21.519(4)
_cell_length_c                   10.240(1)
_cell_volume                     1840.8(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      20
_cod_data_source_file            hemimorphite-LTphase.cif
_cod_data_source_block           hemimorphite-LTphase
_cod_original_formula_sum        'Zn4 Si2 O10 H4'
_cod_database_code               8104544
K+...Cpi and K+...F Non-Covalent Interactions in pi-Functionalized Potassium Fluoroalkoxides
Rosca, S.-C.; Roueindeji, H.; Dorcet, V.; Roisnel, T.; Carpentier, J.-F.; Sarazin, Y.; Inorganics 5 (2017) 13–; doi:10.3390/inorganics5010013

data_1556487
_publ_section_title
;
 K+...Cpi and K+...F Non-Covalent Interactions in pi-Functionalized
 Potassium Fluoroalkoxides
;
_journal_name_full               Inorganics
_journal_page_first              13
_journal_paper_doi               10.3390/inorganics5010013
_journal_volume                  5
_journal_year                    2017
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_sum            'C48 H64 F24 K4 N4 O4'
_chemical_formula_weight         1373.430
_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'
_cell_angle_alpha                84.831(1)
_cell_angle_beta                 81.560(1)
_cell_angle_gamma                80.187(1)
_cell_formula_units_Z            2
_cell_length_a                   13.9764(4)
_cell_length_b                   14.1787(4)
_cell_length_c                   16.1077(4)
_cell_volume                     3104.31(15)
_refine_ls_R_factor_all          0.063
_cod_data_source_file            Complex_2_SR629_CIFfile.cif
_cod_data_source_block           SR629
_cod_original_cell_volume        3104.3(2)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1556487
Crystal structure of propionitrile (CH~3~CH~2~CN) determined using synchrotron powder X-ray diffraction
Brand, Helen E. A.; Gu, Qinfen; Kimpton, Justin A.; Auchettl, Rebecca; Ennis, Courtney; Journal of Synchrotron Radiation 27 (2020) 212–216; doi:10.1107/S1600577519015911

data_1556544
_publ_section_title
;
 Crystal structure of propionitrile (CH~3~CH~2~CN) determined using
 synchrotron powder X-ray diffraction
;
_journal_coeditor_code           CO5128SUP1
_journal_issue                   1
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              212
_journal_page_last               216
_journal_paper_doi               10.1107/S1600577519015911
_journal_volume                  27
_journal_year                    2020
_chemical_formula_moiety         'C3 H5 N'
_chemical_formula_sum            'C3 H5 N'
_chemical_formula_weight         55.08
_chemical_name_common            Propionitrile
_chemical_name_systematic        Propanenitrile
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_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            4
_cell_length_a                   7.56183(16)
_cell_length_b                   6.59134(14)
_cell_length_c                   7.23629(14)
_cell_measurement_temperature    100
_cell_measurement_wavelength     0.99982
_cell_volume                     360.675(13)
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'RPI diffractometer'
_diffrn_radiation_polarisn_ratio 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.99998
_exptl_absorpt_coefficient_mu    0.140
_exptl_crystal_description       block
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_meas_2theta_range_inc        0.00375
_pd_meas_2theta_range_max        83.000
_pd_meas_2theta_range_min        3.000
_pd_proc_ls_prof_R_factor        0.0321
_pd_proc_ls_prof_wR_factor       0.0491
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.658
_refine_ls_R_factor_all          0.0151
_cod_data_source_file            co5128sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1556544.cif.'
_cod_original_sg_symbol_H-M      PNMA
_cod_database_code               1556544
Modulating magnetic dynamics through tailoring the terminal ligands in Dy<sub>2</sub> single-molecule magnets.
Cen, Peipei; Liu, Xiangyu; Zhang, Yi-Quan; Ferrando-Soria, Jesús; Xie, Gang; Chen, Sanping; Pardo, Emilio; Dalton transactions (Cambridge, England : 2003) 49 (2020) 808–816; doi:10.1039/c9dt03993g

data_7702953
_publ_section_title
;
 Modulating magnetic dynamics through tailoring the terminal ligands in
 Dy<sub>2</sub> single-molecule magnets.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              808
_journal_page_last               816
_journal_paper_doi               10.1039/c9dt03993g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C64 H42 Cl0 Dy2 F12 N8 O10'
_chemical_formula_weight         1636.060
_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             2018-07-20
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-26 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.001(4)
_cell_angle_beta                 100.392(4)
_cell_angle_gamma                116.780(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5287(6)
_cell_length_b                   13.9447(6)
_cell_length_c                   18.7450(8)
_cell_volume                     3069.1(3)
_refine_ls_R_factor_all          0.159
_cod_data_source_file            c9dt03993g2.cif
_cod_data_source_block           qq
_cod_depositor_comments
'Adding full bibliography for 7702953--7702954.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7702953
Molecular engineering of thermally activated delayed fluorescence emitters with aggregation-induced emission via introducing intramolecular hydrogen-bonding interactions for efficient solution-processed non-doped OLEDs.
Ma, Fulong; Zhao, Guimin; Zheng, Yu; He, Fangru; Hasrat, Kamran; Qi, Zhengjian; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b17545

data_4517242
_publ_section_title
;
 Molecular engineering of thermally activated delayed fluorescence
 emitters with aggregation-induced emission via introducing intramolecular
 hydrogen-bonding interactions for efficient solution-processed non-doped
 OLEDs.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b17545
_journal_year                    2019
_chemical_formula_sum            'C45 H40 N2 O2'
_chemical_formula_weight         640.790
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_date             2019-07-05
_audit_creation_method           SHELXL-2018/3
_audit_update_record             2019-07-05
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   14.7099(8)
_cell_length_b                   21.1833(12)
_cell_length_c                   22.3481(11)
_cell_volume                     6963.8(6)
_refine_ls_R_factor_all          0.102
_cod_data_source_file            am9b17545_si_004.cif
_cod_data_source_block           20190703ZH_ZNZ5
_cod_original_sg_symbol_Hall     -P_2ab_2ac
_cod_database_code               4517242
Molecular engineering of thermally activated delayed fluorescence emitters with aggregation-induced emission via introducing intramolecular hydrogen-bonding interactions for efficient solution-processed non-doped OLEDs.
Ma, Fulong; Zhao, Guimin; Zheng, Yu; He, Fangru; Hasrat, Kamran; Qi, Zhengjian; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b17545

data_4517243
_publ_section_title
;
 Molecular engineering of thermally activated delayed fluorescence
 emitters with aggregation-induced emission via introducing intramolecular
 hydrogen-bonding interactions for efficient solution-processed non-doped
 OLEDs.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b17545
_journal_year                    2019
_chemical_formula_sum            'C44 H39 N3 O2'
_chemical_formula_weight         641.780
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_date             2019-07-04
_audit_creation_method           SHELXL-2018/3
_audit_update_record             2019-07-04
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   14.5643(5)
_cell_length_b                   21.1248(9)
_cell_length_c                   22.2011(7)
_cell_volume                     6830.6(4)
_refine_ls_R_factor_all          0.075
_cod_data_source_file            am9b17545_si_003.cif
_cod_data_source_block           20190619ZH_ZNZ_
_cod_original_sg_symbol_Hall     -P_2ab_2ac
_cod_database_code               4517243
Molecular engineering of thermally activated delayed fluorescence emitters with aggregation-induced emission via introducing intramolecular hydrogen-bonding interactions for efficient solution-processed non-doped OLEDs.
Ma, Fulong; Zhao, Guimin; Zheng, Yu; He, Fangru; Hasrat, Kamran; Qi, Zhengjian; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b17545

data_4517244
_publ_section_title
;
 Molecular engineering of thermally activated delayed fluorescence
 emitters with aggregation-induced emission via introducing intramolecular
 hydrogen-bonding interactions for efficient solution-processed non-doped
 OLEDs.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b17545
_journal_year                    2019
_chemical_formula_sum            'C48 H46 N2 O'
_chemical_formula_weight         666.870
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2019-07-07
_audit_creation_method
'Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)''
_audit_update_record             2019-07-07
_cell_angle_alpha                63.389(7)
_cell_angle_beta                 79.307(7)
_cell_angle_gamma                73.274(7)
_cell_formula_units_Z            1
_cell_length_a                   7.7759(18)
_cell_length_b                   11.885(3)
_cell_length_c                   12.078(3)
_cell_volume                     953.7(4)
_refine_ls_R_factor_all          0.204
_cod_data_source_file            am9b17545_si_002.cif
_cod_data_source_block           222
_cod_original_sg_symbol_Hall     P_1
_cod_database_code               4517244