LMucko/crystallography-open-database huggingface dataset:
Catalysis-Based Total Syntheses of Pateamine A and DMDA-Pat A.
Zhuo, Chun-Xiang; Fürstner, Alois; Journal of the American Chemical Society 140 (2018) 10514–10523; doi:10.1021/jacs.8b05094

data_4132608
_publ_section_title
;
 Catalysis-Based Total Syntheses of Pateamine A and DMDA-Pat A.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10514
_journal_page_last               10523
_journal_paper_doi               10.1021/jacs.8b05094
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 H14 Fe O7'
_chemical_formula_sum            'C18 H14 Fe O7'
_chemical_formula_weight         398.14
_chemical_properties_physical    'Air- and Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_block_code                HUM-HA-474-01
_audit_creation_date             2018-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9433(3)
_cell_length_b                   11.2978(11)
_cell_length_c                   22.534(3)
_cell_measurement_reflns_used    25623
_cell_volume                     1767.7(3)
_cod_data_source_file            ja8b05094_si_002.cif
_cod_data_source_block           11674sadabs
_cod_original_cell_volume        1767.6(3)
_cod_database_code               4132608
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2016/6
Methane Storage in Paddlewheel-Based Porous Coordination Cages.
Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D.; Journal of the American Chemical Society 140 (2018) 11153–11157; doi:10.1021/jacs.8b05780

data_4132715
_publ_section_title
;
 Methane Storage in Paddlewheel-Based Porous Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11153
_journal_page_last               11157
_journal_paper_doi               10.1021/jacs.8b05780
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C17 H8 Cu N O4'
_chemical_formula_weight         353.800
_chemical_name_mineral
;
Cu-carbazole PCN-81
;
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_date             2018-05-30
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2018-05-30
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            48
_cell_length_a                   40.520(2)
_cell_length_b                   40.520(2)
_cell_length_c                   40.520(2)
_cell_volume                     66529(6)
_cod_data_source_file            ja8b05780_si_005.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        66528.6(100)
_cod_original_sg_symbol_Hall     -P_2ac_2ab_3
_cod_original_formula_sum        'C17.00 Cu H8.00 N O4'
_cod_database_code               4132715
Methane Storage in Paddlewheel-Based Porous Coordination Cages.
Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D.; Journal of the American Chemical Society 140 (2018) 11153–11157; doi:10.1021/jacs.8b05780

data_4132716
_publ_section_title
;
 Methane Storage in Paddlewheel-Based Porous Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11153
_journal_page_last               11157
_journal_paper_doi               10.1021/jacs.8b05780
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C20.25 H8 Cu D13 N O4'
_chemical_formula_weight         418.99
_chemical_name_mineral           'Cu-carbazole/PCN-81 w/ 3.71(3) CD4'
_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_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   40.530(4)
_cell_length_b                   40.530(4)
_cell_length_c                   40.530(4)
_cell_measurement_reflns_used    8640
_cell_measurement_temperature    7.06(5)
_cell_measurement_theta_max      140
_cell_measurement_theta_min      3
_cell_volume                     66578(11)
_diffrn_ambient_temperature      7.06(5)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'NIST NCNR BT-1'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            8640
_exptl_crystal_density_diffrn    0.502
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   2.80219982
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_cod_data_source_file            ja8b05780_si_008.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (860 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (594 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        66578(20)
_cod_original_sg_symbol_H-M      Pa-3
_cod_original_formula_sum        'C20.25 H8.00 Cu D13.00 N O4'
_cod_database_code               4132716
Methane Storage in Paddlewheel-Based Porous Coordination Cages.
Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D.; Journal of the American Chemical Society 140 (2018) 11153–11157; doi:10.1021/jacs.8b05780

data_4132719
_publ_section_title
;
 Methane Storage in Paddlewheel-Based Porous Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11153
_journal_page_last               11157
_journal_paper_doi               10.1021/jacs.8b05780
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C18.89 H8 Cu D7.56 N O4'
_chemical_formula_weight         391.71
_chemical_name_mineral           'Cu-carbazole/PCN-81 w/ 1.95(15) CD4'
_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_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   40.519(2)
_cell_length_b                   40.519(2)
_cell_length_c                   40.519(2)
_cell_measurement_reflns_used    8640
_cell_measurement_temperature    7.06(5)
_cell_measurement_theta_max      140
_cell_measurement_theta_min      3
_cell_volume                     66524(6)
_diffrn_ambient_temperature      7.06(5)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'NIST NCNR BT-1'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            8640
_exptl_crystal_density_diffrn    0.469
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.30259545
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_cod_data_source_file            ja8b05780_si_007.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (850 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (598 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        66524(10)
_cod_original_sg_symbol_H-M      Pa-3
_cod_original_formula_sum        'C18.89 H8.00 Cu D7.56 N O4'
_cod_database_code               4132719
Building Strain with Large Macrocycles and Using It To Tune the Thermal Half-Lives of Hydrazone Photochromes.
Li, Quan; Qian, Hai; Shao, Baihao; Hughes, Russell P.; Aprahamian, Ivan; Journal of the American Chemical Society 140 (2018) 11829–11835; doi:10.1021/jacs.8b07612

data_4132958
_publ_section_title
;
 Building Strain with Large Macrocycles and Using It To Tune the Thermal
 Half-Lives of Hydrazone Photochromes.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11829
_journal_page_last               11835
_journal_paper_doi               10.1021/jacs.8b07612
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C22 H24 N2 O4'
_chemical_formula_weight         380.430
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2018-06-06
_audit_creation_method
'Olex2 1.2-alpha (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) '
_audit_update_record             2018-06-06
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            16
_cell_length_a                   11.1866(3)
_cell_length_b                   21.5051(5)
_cell_length_c                   33.2328(8)
_cell_volume                     7994.8(3)
_refine_ls_R_factor_all          0.122
_cod_data_source_file            ja8b07612_si_010.cif
_cod_data_source_block           ia1017a
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               4132958
Exceptional Adsorption and Binding of Sulfur Dioxide in a Robust Zirconium-Based Metal-Organic Framework.
Carter, Joseph H.; Han, Xue; Moreau, Florian Y.; da Silva, Ivan; Nevin, Adam; Godfrey, Harry G. W.; Tang, Chiu C.; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 140 (2018) 15564–15567; doi:10.1021/jacs.8b08433

data_4133086
_publ_section_title
;
 Exceptional Adsorption and Binding of Sulfur Dioxide in a Robust
 Zirconium-Based Metal-Organic Framework.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15564
_journal_page_last               15567
_journal_paper_doi               10.1021/jacs.8b08433
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C44 H24 N2 O16 Zr3, 14.272(S O2)'
_chemical_formula_sum            'C44 H24 N2 O44.544 S14.272 Zr3'
_chemical_formula_weight         2024.656
_chemical_name_mineral           MFM-601_SO2
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5600(3)
_cell_length_b                   20.5600(3)
_cell_length_c                   67.1128(11)
_cell_measurement_temperature    293
_cell_volume                     28369.5(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Diamond I11 Powder Diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826013
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    0.94801
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        5.55224246
_pd_proc_ls_prof_wR_expected     2.65301926
_pd_proc_ls_prof_wR_factor       7.32866397
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.76238627
_refine_ls_R_factor_all          3.10498504
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ja8b08433_si_005.cif
_cod_data_source_block           MFM-601_SO2
_cod_original_cell_volume        28369.6(10)
_cod_original_sg_symbol_H-M      I41/amd:2
_cod_database_code               4133086
Exceptional Adsorption and Binding of Sulfur Dioxide in a Robust Zirconium-Based Metal-Organic Framework.
Carter, Joseph H.; Han, Xue; Moreau, Florian Y.; da Silva, Ivan; Nevin, Adam; Godfrey, Harry G. W.; Tang, Chiu C.; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 140 (2018) 15564–15567; doi:10.1021/jacs.8b08433

data_4133088
_publ_section_title
;
 Exceptional Adsorption and Binding of Sulfur Dioxide in a Robust
 Zirconium-Based Metal-Organic Framework.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15564
_journal_page_last               15567
_journal_paper_doi               10.1021/jacs.8b08433
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C44 H24 N2 O16 Zr3'
_chemical_formula_sum            'C44 H24 N2 O16 Zr3'
_chemical_formula_weight         1110.3372
_chemical_name_mineral           MFM-601_empty
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7442(2)
_cell_length_b                   20.7442(2)
_cell_length_c                   66.4456(7)
_cell_measurement_temperature    298
_cell_volume                     28593.0(5)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Diamond I11 Powder Diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826013
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    0.51586
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        7.33118493
_pd_proc_ls_prof_wR_expected     2.52289059
_pd_proc_ls_prof_wR_factor       10.2876465
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   4.077722
_refine_ls_R_factor_all          6.04348861
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ja8b08433_si_002.cif
_cod_data_source_block           MFM-601_empty
_cod_original_cell_volume        28593.1(7)
_cod_original_sg_symbol_H-M      I41/amd:2
_cod_database_code               4133088
Exceptional Adsorption and Binding of Sulfur Dioxide in a Robust Zirconium-Based Metal-Organic Framework.
Carter, Joseph H.; Han, Xue; Moreau, Florian Y.; da Silva, Ivan; Nevin, Adam; Godfrey, Harry G. W.; Tang, Chiu C.; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 140 (2018) 15564–15567; doi:10.1021/jacs.8b08433

data_4133089
_publ_section_title
;
 Exceptional Adsorption and Binding of Sulfur Dioxide in a Robust
 Zirconium-Based Metal-Organic Framework.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15564
_journal_page_last               15567
_journal_paper_doi               10.1021/jacs.8b08433
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C44 H24 N2 O14 Zr3, 7.36(C O2)'
_chemical_formula_sum            'C51.36 H24 N2 O28.72 Zr3'
_chemical_formula_weight         1434.24712
_chemical_name_mineral           MFM-601_CO2
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6839(3)
_cell_length_b                   20.6839(3)
_cell_length_c                   66.7301(9)
_cell_measurement_temperature    200
_cell_volume                     28548.7(7)
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'Diamond I11 Powder Diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826013
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    0.65261
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        6.91076901
_pd_proc_ls_prof_wR_expected     2.89991027
_pd_proc_ls_prof_wR_factor       9.57750727
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.3026909
_refine_ls_R_factor_all          4.98582319
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ja8b08433_si_003.cif
_cod_data_source_block           MFM-601_CO2
_cod_original_cell_volume        28548.8(10)
_cod_original_sg_symbol_H-M      I41/amd:2
_cod_database_code               4133089
Cerium-Catalyzed Formal Cycloaddition of Cycloalkanols with Alkenes through Dual Photoexcitation.
Hu, Anhua; Chen, Yilin; Guo, Jing-Jing; Yu, Na; An, Qing; Zuo, Zhiwei; Journal of the American Chemical Society 140 (2018) 13580–13585; doi:10.1021/jacs.8b08781

data_4133193
_publ_section_title
;
 Cerium-Catalyzed Formal Cycloaddition of Cycloalkanols with Alkenes
 through Dual Photoexcitation.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13580
_journal_page_last               13585
_journal_paper_doi               10.1021/jacs.8b08781
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C11 H14 O6'
_chemical_formula_weight         242.23
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2018-05-15
_audit_creation_method
'Olex2 1.2 (compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292) '
_audit_update_record             2018-05-15
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   14.7312(14)
_cell_length_b                   10.3767(10)
_cell_length_c                   15.2060(16)
_cell_volume                     2324.4(4)
_refine_ls_R_factor_all          0.117
_cod_data_source_file            ja8b08781_si_008.cif
_cod_data_source_block           mo_hu9_50_0ma
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_original_formula_sum        'C1.29 H1.65 O0.71'
_cod_original_formula_units_Z    68
_cod_original_formula_weight     28.500
_cod_database_code               4133193
A Highly Reduced Ni-Li-Olefin Complex for Catalytic Kumada-Corriu Cross-Couplings.
Nattmann, Lukas; Lutz, Sigrid; Ortsack, Pascal; Goddard, Richard; Cornella, Josep; Journal of the American Chemical Society 140 (2018) 13628–13633; doi:10.1021/jacs.8b09849

data_4133390
_publ_section_title
;
 A Highly Reduced Ni-Li-Olefin Complex for Catalytic Kumada-Corriu
 Cross-Couplings.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13628
_journal_page_last               13633
_journal_paper_doi               10.1021/jacs.8b09849
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C16 H29 Li N2 Ni'
_chemical_formula_sum            'C16 H29 Li N2 Ni'
_chemical_formula_weight         315.06
_chemical_properties_physical    'Air- and Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_block_code                ORP-OB-023-02
_audit_creation_date             2018-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5550(13)
_cell_length_b                   11.7095(2)
_cell_length_c                   17.7899(14)
_cell_measurement_reflns_used    131293
_cell_volume                     3448.6(4)
_cod_data_source_file            ja8b09849_si_002.cif
_cod_data_source_block           11213sadabs
_cod_database_code               4133390
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2016/6