LMucko/crystallography-open-database huggingface dataset:
Influence of the substitution pattern of four naphthalenedicarboxylic acids on the structures and properties of group 13 metal-organic frameworks and coordination polymers.
Rabe, Timo; Pewe, Harm; Reinsch, Helge; Willhammar, Tom; Svensson Grape, Erik; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4861–4868; doi:10.1039/d0dt00387e

data_7703819
_publ_section_title
;
 Influence of the substitution pattern of four naphthalenedicarboxylic
 acids on the structures and properties of group 13 metal-organic
 frameworks and coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4861
_journal_page_last               4868
_journal_paper_doi               10.1039/d0dt00387e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 Al O5'
_chemical_formula_sum            'C12 Al O5'
_chemical_formula_weight         251.10
_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
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.505(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9726(16)
_cell_length_b                   6.6331(6)
_cell_length_c                   10.0413(5)
_cell_measurement_temperature    298
_cell_volume                     1011.64(16)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0398
_pd_proc_ls_prof_wR_expected     0.0202
_pd_proc_ls_prof_wR_factor       0.0543
_refine_ls_goodness_of_fit_all   2.69344
_refine_ls_R_I_factor            0.0236
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Al18
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_cell_volume        1011.63(16)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7703819
Influence of the substitution pattern of four naphthalenedicarboxylic acids on the structures and properties of group 13 metal-organic frameworks and coordination polymers.
Rabe, Timo; Pewe, Harm; Reinsch, Helge; Willhammar, Tom; Svensson Grape, Erik; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4861–4868; doi:10.1039/d0dt00387e

data_7703820
_publ_section_title
;
 Influence of the substitution pattern of four naphthalenedicarboxylic
 acids on the structures and properties of group 13 metal-organic
 frameworks and coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4861
_journal_page_last               4868
_journal_paper_doi               10.1039/d0dt00387e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 Ga2 O10, 0.124(O)'
_chemical_formula_sum            'C24 Ga2 O10.12'
_chemical_formula_weight         589.66
_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_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.225(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.5518(13)
_cell_length_b                   7.1261(5)
_cell_length_c                   6.6983(4)
_cell_measurement_temperature    298
_cell_volume                     1135.99(12)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0313
_pd_proc_ls_prof_wR_expected     0.0126
_pd_proc_ls_prof_wR_factor       0.0483
_refine_ls_goodness_of_fit_all   3.83682
_refine_ls_R_I_factor            0.0181
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Ga26
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_cell_volume        1135.98(12)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7703820
N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine. An X-Ray Diffraction Study of Chloroquine Diphosphate Hydrate
Furuseth, S.; Karlsen, J.; Mostad, A.; Romming, C.; Salmen, R.; Tonnesen, H. H.; Acta Chemica Scandinavica 44 (1990) 741–745; doi:10.3891/acta.chem.scand.44-0741

data_1557641
_publ_section_title
;
 N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine. An X-Ray
 Diffraction Study of Chloroquine Diphosphate Hydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              741
_journal_page_last               745
_journal_paper_doi               10.3891/acta.chem.scand.44-0741
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C18 H32 Cl N3 O9 P2'
_chemical_formula_weight         531.57
_chemical_name_common
;
Chloroquine Diphosphate Hydrate
;
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.16(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.719(3)
_cell_length_b                   16.813(4)
_cell_length_c                   15.659(2)
_cell_volume                     2469.7(10)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.10
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1104
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_number_parameters     471
_refine_ls_number_reflns         3254
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1990-44-741.cif
_cod_data_source_block           1
_cod_depositor_comments          'Year is 1990 not 1996'
_cod_original_cell_volume        2469.8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557641
7-CHLORO-4(4-DIETHYLAMINO-1-METHYLBUTYL-AMINO) QUINOLINE, C18H26CLN3 (CHLOROQUINE BASE)
C. Courseille; B. Busetta; M. Hospital; Crystal Structure Communications 2 (1973) 283–286; doi:

data_1557642
_publ_section_title
;
 7-CHLORO-4(4-DIETHYLAMINO-1-METHYLBUTYL-AMINO) QUINOLINE, C18H26CLN3
 (CHLOROQUINE BASE)
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              283
_journal_page_last               286
_journal_volume                  2
_journal_year                    1973
_chemical_formula_sum            'C18 H26 Cl N3'
_chemical_formula_weight         319.87
_chemical_name_common
;
chloroquine
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.502(9)
_cell_length_b                   12.689(5)
_cell_length_c                   12.952(5)
_cell_volume                     3698(3)
_refine_ls_number_reflns         1895
_refine_ls_R_factor_gt           0.093
_cod_data_source_file            chloroquine.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Obtained from a query on Facebook from
the Powder Diffraction Discussion Group
-
without thermal parameters, so U = 0.03 were fixed
some H atoms lacking   H20 instead of H26

 Title updated as well as R factor, etc

 Journal last page updated
;
_cod_database_code               1557642
New 2D networks with direct fluorine-metal bonds: MF(CH3COO) (M: Sr, Ba, Pb)
Zänker, Steffen; Scholz, Gudrun; Heise, Macel; Emmerling, Franziska; Kemnitz, Erhard; CrystEngComm  (2020) –; doi:10.1039/D0CE00287A

data_7240193
_publ_section_title
;
 New 2D networks with direct fluorine-metal bonds: MF(CH3COO) (M: Sr, Ba,
 Pb)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00287A
_journal_year                    2020
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C4 H6 F1 O4 Sr2'
_chemical_formula_sum            'C4 H6 F O4 Sr2'
_chemical_formula_weight         312.326
_chemical_name_common            "'strontium  fluorine acetate"
_chemical_name_mineral           'strontium fluorine acetate'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7544(9)
_cell_length_b                   5.7537(5)
_cell_length_c                   12.7881(11)
_cell_measurement_temperature    298.15
_cell_volume                     423.40(8)
_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_structure_solution    'Expo 2014'
_diffrn_ambient_temperature      298.15
_diffrn_measurement_device_type  'x-ray tube'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a1 K\a2'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    16.57
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       layer
_pd_meas_2theta_range_max        80.0
_pd_meas_2theta_range_min        5.00
_pd_proc_2theta_range_inc        0.015
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       6.367
_pd_proc_number_of_points        4894
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   12.562
_refine_ls_R_I_factor            1.656
_cod_data_source_file            d0ce00287a2.cif
_cod_data_source_block           Sr
_cod_original_cell_volume        423.41(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C4 H6 F1 O4 Sr2'
_cod_database_code               7240193
New 2D networks with direct fluorine-metal bonds: MF(CH3COO) (M: Sr, Ba, Pb)
Zänker, Steffen; Scholz, Gudrun; Heise, Macel; Emmerling, Franziska; Kemnitz, Erhard; CrystEngComm  (2020) –; doi:10.1039/D0CE00287A

data_7240194
_publ_section_title
;
 New 2D networks with direct fluorine-metal bonds: MF(CH3COO) (M: Sr, Ba,
 Pb)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00287A
_journal_year                    2020
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C2 H3 F1 O2 Pb1'
_chemical_formula_sum            'C2 H3 F O2 Pb'
_chemical_formula_weight         285.9
_chemical_name_common            'lead fluorine acetate'
_chemical_name_mineral           'lead fluorine acetate'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.058(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.757(2)
_cell_length_b                   4.1290(8)
_cell_length_c                   4.1284(9)
_cell_measurement_temperature    303
_cell_volume                     217.46(7)
_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_structure_solution    'Expo 2014'
_diffrn_ambient_temperature      303
_diffrn_measurement_device_type  'x-ray tube'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    74.575
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.356
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       layer
_pd_meas_2theta_range_max        58.0
_pd_meas_2theta_range_min        6.00
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       4.97
_pd_proc_number_of_points        7906
_pd_spec_mounting                '0.3 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   3.35
_refine_ls_R_I_factor            2.60
_cod_data_source_file            d0ce00287a2.cif
_cod_data_source_block           PbFOAc
_cod_original_cell_volume        217.47(8)
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C2 H3 F1 O2 Pb1'
_cod_database_code               7240194
New 2D networks with direct fluorine-metal bonds: MF(CH3COO) (M: Sr, Ba, Pb)
Zänker, Steffen; Scholz, Gudrun; Heise, Macel; Emmerling, Franziska; Kemnitz, Erhard; CrystEngComm  (2020) –; doi:10.1039/D0CE00287A

data_7240195
_publ_section_title
;
 New 2D networks with direct fluorine-metal bonds: MF(CH3COO) (M: Sr, Ba,
 Pb)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00287A
_journal_year                    2020
_chemical_formula_moiety         'C4 H6 F1 Ba2 O4'
_chemical_formula_sum            'C4 H6 Ba2 F O4'
_chemical_formula_weight         411.740
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.996(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0948(3)
_cell_length_b                   6.0953(3)
_cell_length_c                   12.9370(6)
_cell_measurement_temperature    298
_cell_volume                     480.60(4)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    2.845
_pd_char_colour                  white
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        6
_pd_proc_ls_prof_R_factor        0.0150
_pd_proc_ls_prof_wR_expected     0.0081
_pd_proc_ls_prof_wR_factor       0.0299
_refine_ls_goodness_of_fit_all   3.68277
_refine_ls_R_I_factor            0.0414
_refine_ls_shift/su_max          0.0191003723
_cod_data_source_file            d0ce00287a2.cif
_cod_data_source_block           thestructure
_cod_original_sg_symbol_H-M      C121
_cod_original_formula_sum        'C4 H6 F1 Ba2 O4'
_cod_database_code               7240195
Intermolecular Interactions in Crystalline Hydroxychloroquine Sulfate in Comparison with Those in Selected Antimalarial Drugs
Agata Semeniuk; Justyna Kalinowska-Tluscik; Wojciech Nitek; Barbara J. Oleksyn; Journal of Chemical Crystallography 38 (2008) 333–338; doi:10.1007/s10870-008-9327-9

data_1557684
_publ_section_title
;
 Intermolecular Interactions in Crystalline Hydroxychloroquine Sulfate in
 Comparison with Those in Selected Antimalarial Drugs
;
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              333
_journal_page_last               338
_journal_paper_doi               10.1007/s10870-008-9327-9
_journal_volume                  38
_journal_year                    2008
_chemical_formula_iupac
;
7-chloro-4-[4-[N-ethyl-N-(2-hydroxyethyl)-amino]-1-methylbutylamino]-quinoline
sulfate
;
_chemical_formula_sum            'C18 H28 Cl N3 O5 S'
_chemical_formula_weight         433.94
_chemical_name_common
;
Hydroxychloroquine sulfate
OHClQ
;
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.074(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.4966(1)
_cell_length_b                   8.8056(1)
_cell_length_c                   21.8603(3)
_cell_volume                     1982.90(4)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.334
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             920
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_number_reflns         4535
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_gt          0.0999
_cod_data_source_file            J-Chem-Crystallogr-2008-38-333.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No H atomic coordinates in the paper
Cell parameters at 293K:
_cell_length_a                   10.5458(2)
_cell_length_b                   8.8500(2)
_cell_length_c                   22.0826(6)
_cell_angle_alpha                90.
_cell_angle_beta                 101.4057(8)
_cell_angle_gamma                90.

 DOI corrected
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557684
Photochemical Nitration by Tetranitromethane. Part XXXIII. Adduct Formation in the Photochemical Reactions of 1,2,4,5- and 1,2,3,5-Tetramethylbenzene
Butts, Craig P.; Eberson, Lennart; Fulton, Karen L.; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 50 (1996) 991–1008; doi:10.3891/acta.chem.scand.50-0991

data_1557685
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXXIII. Adduct
 Formation in the Photochemical Reactions of 1,2,4,5- and
 1,2,3,5-Tetramethylbenzene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              991
_journal_page_last               1008
_journal_paper_doi               10.3891/acta.chem.scand.50-0991
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C11 H13 N3 O6'
_chemical_formula_weight         283.24
_chemical_name_common
;
2,4,6-trimethy1-1-(2',2',2'-trinitroethyl)-benzene
;
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.56(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.399(6)
_cell_length_b                   9.217(4)
_cell_length_c                   20.976(8)
_cell_volume                     2554.5(19)
_diffrn_ambient_temperature      158
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.122
_exptl_crystal_density_diffrn    1.473
_refine_ls_number_reflns         2368
_refine_ls_R_factor_gt           0.074
_refine_ls_wR_factor_ref         0.23
_cod_data_source_file            Acta-Chem-Scand-1996-50-991-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2555(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557685
Photochemical Nitration by Tetranitromethane. Part XXXIII. Adduct Formation in the Photochemical Reactions of 1,2,4,5- and 1,2,3,5-Tetramethylbenzene
Butts, Craig P.; Eberson, Lennart; Fulton, Karen L.; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 50 (1996) 991–1008; doi:10.3891/acta.chem.scand.50-0991

data_1557686
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXXIII. Adduct
 Formation in the Photochemical Reactions of 1,2,4,5- and
 1,2,3,5-Tetramethylbenzene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              991
_journal_page_last               1008
_journal_paper_doi               10.3891/acta.chem.scand.50-0991
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C11 H14 N4 O8'
_chemical_formula_weight         330.26
_chemical_name_common
;
trans-1,3,5,6-Tetramethy1-6-nitro-3-trinitromethylcyclo-hexa-1,4-diene
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.99(2)
_cell_angle_beta                 102.68(2)
_cell_angle_gamma                92.47(2)
_cell_formula_units_Z            4
_cell_length_a                   9.344(3)
_cell_length_b                   13.228(4)
_cell_length_c                   13.459(3)
_cell_volume                     1466.4(8)
_diffrn_ambient_temperature      163
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_density_diffrn    1.496
_refine_ls_number_reflns         3420
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_ref         0.138
_cod_data_source_file            Acta-Chem-Scand-1996-50-991-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1466.4(7)
_cod_database_code               1557686