LMucko/crystallography-open-database huggingface dataset:
A Facile Formation of the Tricyclo[3.3.0.0(2,4)]octane Ring System
Stenstrom, Yngve; Romming, Christian; Skattebol, Lars; Acta Chemica Scandinavica 51 (1997) 1134–1137; doi:10.3891/acta.chem.scand.51-1134

data_1557322
_publ_section_title
;
 A Facile Formation of the Tricyclo[3.3.0.0(2,4)]octane Ring System
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1134
_journal_page_last               1137
_journal_paper_doi               10.3891/acta.chem.scand.51-1134
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C13 H21 Br O'
_chemical_formula_weight         273.21
_chemical_name_common
;
6-Bromo-1,4,4,7,7-pentamethylbicyclo[3.3.0]octan-3-one 
;
_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                 106.15(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.3752(4)
_cell_length_b                   14.4445(4)
_cell_length_c                   15.3662(5)
_cell_volume                     2638.37(19)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.091
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1136
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_number_parameters     271
_refine_ls_number_reflns         15421
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1028
_cod_data_source_file            Acta-Chem-Scand-1997-51-1134.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557322
Syntheses and Crystal Structures of N,N'-Bis(2-hydroxybenzyl)piperazine, its Nitrate Salt and Copper(II) Acetate Complex.
Loukiala, Satumari; Ratilainen, Jari; Valkonen, Jussi; Rissanen, Kari; Acta Chemica Scandinavica 51 (1997) 1162–1168; doi:10.3891/acta.chem.scand.51-1162

data_1557323
_publ_section_title
;
 Syntheses and Crystal Structures of N,N'-Bis(2-hydroxybenzyl)piperazine,
 its Nitrate Salt and Copper(II) Acetate Complex.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1162
_journal_page_last               1168
_journal_paper_doi               10.3891/acta.chem.scand.51-1162
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C18 H22 N2 O2'
_chemical_formula_weight         298.38
_chemical_name_common
;
N,N'-bis(2-hydroxybenzyl)piperazine
;
_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                 98.99(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.745(6)
_cell_length_b                   8.796(2)
_cell_length_c                   13.407(2)
_cell_volume                     785.7(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             320
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_number_parameters     103
_refine_ls_number_reflns         573
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1965
_cod_data_source_file            Acta-Chem-Scand-1997-51-1162-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557323
Syntheses and Crystal Structures of N,N'-Bis(2-hydroxybenzyl)piperazine, its Nitrate Salt and Copper(II) Acetate Complex.
Loukiala, Satumari; Ratilainen, Jari; Valkonen, Jussi; Rissanen, Kari; Acta Chemica Scandinavica 51 (1997) 1162–1168; doi:10.3891/acta.chem.scand.51-1162

data_1557324
_publ_section_title
;
 Syntheses and Crystal Structures of N,N'-Bis(2-hydroxybenzyl)piperazine,
 its Nitrate Salt and Copper(II) Acetate Complex.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1162
_journal_page_last               1168
_journal_paper_doi               10.3891/acta.chem.scand.51-1162
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C18 H24 N4 O8'
_chemical_formula_weight         424.41
_chemical_name_common
;
N,N'-bis(2-hydroxybenzyl)piperazine nitrate
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.733(4)
_cell_length_b                   23.332(4)
_cell_length_c                   8.963(1)
_cell_volume                     2035.4(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.110
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             896
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_number_parameters     142
_refine_ls_number_reflns         645
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.2245
_cod_data_source_file            Acta-Chem-Scand-1997-51-1162-2.cif
_cod_data_source_block           2
_cod_database_code               1557324
Syntheses and Crystal Structures of N,N'-Bis(2-hydroxybenzyl)piperazine, its Nitrate Salt and Copper(II) Acetate Complex.
Loukiala, Satumari; Ratilainen, Jari; Valkonen, Jussi; Rissanen, Kari; Acta Chemica Scandinavica 51 (1997) 1162–1168; doi:10.3891/acta.chem.scand.51-1162

data_1557325
_publ_section_title
;
 Syntheses and Crystal Structures of N,N'-Bis(2-hydroxybenzyl)piperazine,
 its Nitrate Salt and Copper(II) Acetate Complex.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1162
_journal_page_last               1168
_journal_paper_doi               10.3891/acta.chem.scand.51-1162
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C22 H26 Cu2 N2 O6'
_chemical_formula_weight         541.53
_chemical_name_common
;
N,N'-bis(2-hydroxybenzyl)piperazine copper(II) acetate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 98.83(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.197(4)
_cell_length_b                   7.061(3)
_cell_length_c                   13.300(4)
_cell_volume                     1131.9(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.920
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             556
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1408
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1202
_cod_data_source_file            Acta-Chem-Scand-1997-51-1162-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557325
Synthesis and Stereochemistry of Cobalt(III) Complexes with the New Optically Active Phosphine Ligand, N,N'-Bis[2-(diphenylphosphanyl)ethyl]-(1R,2R)-cyclohexane-1,2-diamine (ch-PNNP). Crystal Structure of Lambda-Cisbeta-[Co(acac)(ch-PNNP)](ClO4)2
Atoh, Masamichi; Sorensen, Henning Osholm; Andersen, Peter; Acta Chemica Scandinavica 51 (1997) 1169–1177; doi:10.3891/acta.chem.scand.51-1169

data_1557326
_publ_section_title
;
 Synthesis and Stereochemistry of Cobalt(III) Complexes with the New
 Optically Active Phosphine Ligand,
 N,N'-Bis[2-(diphenylphosphanyl)ethyl]-(1R,2R)-cyclohexane-1,2-diamine
 (ch-PNNP). Crystal Structure of Lambda-Cisbeta-[Co(acac)(ch-PNNP)](ClO4)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1169
_journal_page_last               1177
_journal_paper_doi               10.3891/acta.chem.scand.51-1169
_journal_volume                  51
_journal_year                    1997
_chemical_formula_moiety         'C39 H47 Co N2 O2 P2, 2(Cl O4)'
_chemical_formula_sum            'C39 H47 Cl2 Co N2 O10 P2'
_chemical_formula_weight         895.56
_chemical_name_common
;
 A-cisbeta-[Co(acac)(ch-PNNP)](C1O4)2
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.721(4)
_cell_length_b                   17.073(3)
_cell_length_c                   18.26(3)
_cell_volume                     3966(7)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.709
_exptl_crystal_density_diffrn    1.500
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8612
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_gt          0.1349
_cod_data_source_file            Acta-Chem-Scand-1997-51-1169.cif
_cod_data_source_block           1
_cod_database_code               1557326
Structural Characterisation of Chiral 4-Methoxyphenyl Phenyl Selenoxide
Stuhr-Hansen, Nicolai; Sorensen, Henning Osholm; Henriksen, Lars; Larsen, Sine; Acta Chemica Scandinavica 51 (1997) 1186–1191; doi:10.3891/acta.chem.scand.51-1186

data_1557339
_publ_section_title
;
 Structural Characterisation of Chiral 4-Methoxyphenyl Phenyl Selenoxide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1186
_journal_page_last               1191
_journal_paper_doi               10.3891/acta.chem.scand.51-1186
_journal_volume                  51
_journal_year                    1997
_chemical_formula_moiety         'C13 H12 O2 Se, (H2 O)'
_chemical_formula_sum            'C13 H14 O3 Se'
_chemical_formula_weight         297.21
_chemical_name_common
;
4-Methoxyphenyl Phenyl Selenoxide
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.3562(6)
_cell_length_b                   13.293(2)
_cell_length_c                   16.927(2)
_cell_volume                     1205.2(3)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    4.178
_exptl_crystal_density_diffrn    1.638
_refine_ls_goodness_of_fit_ref   2.346
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2474
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_gt          0.0478
_cod_data_source_file            Acta-Chem-Scand-1997-51-1186.cif
_cod_data_source_block           1
_cod_original_cell_volume        1205.2(2)
_cod_database_code               1557339
Synthesis, Crystal Structure and Photochemical Study of Bis(2,4,6-triphenylpyryllium)hexamolybdate (TPPM) and [n-Bu4N]2[Mo6O19].(TBAM)
Xu, Xue-Xiang; You, Xiao-Zeng; Wang, Xin; Acta Chemica Scandinavica 50 (1996) 1–5; doi:10.3891/acta.chem.scand.50-0001

data_1557340
_publ_section_title
;
 Synthesis, Crystal Structure and Photochemical Study of
 Bis(2,4,6-triphenylpyryllium)hexamolybdate (TPPM) and
 [n-Bu4N]2[Mo6O19].(TBAM)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1
_journal_page_last               5
_journal_paper_doi               10.3891/acta.chem.scand.50-0001
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C46 H34 Mo6 O21'
_chemical_formula_weight         1498.5
_chemical_name_common
;
[TTP]2[Mo6O19] (TPPM)
;
_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_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.99(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.769(2)
_cell_length_b                   14.352(3)
_cell_length_c                   16.868(2)
_cell_volume                     4713.3(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    13.68
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_F_000             2920
_refine_ls_number_reflns         2598
_refine_ls_R_factor_gt           0.078
_refine_ls_wR_factor_gt          0.079
_cod_data_source_file            Acta-Chem-Svand-1996-50-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4713.4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557340
Crystal Structures of N(6),N(6)-Dimethyladeninium Bisulfate and N(6)-Methyladeninium Hemisulfate Dihydrate
Dahl, Tor; Fossli, Dag; Rasmussen, Inge; Acta Chemica Scandinavica 50 (1996) 24–28; doi:10.3891/acta.chem.scand.50-0024

data_1557343
_publ_section_title
;
 Crystal Structures of N(6),N(6)-Dimethyladeninium Bisulfate and
 N(6)-Methyladeninium Hemisulfate Dihydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              24
_journal_page_last               28
_journal_paper_doi               10.3891/acta.chem.scand.50-0024
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C7 H11 N5 O4 S'
_chemical_formula_weight         261.26
_chemical_name_common
;
N(6),N(6)-Dimethyl-adeninium bisulfate
;
_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_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.661(13)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   22.649(4)
_cell_length_b                   6.5910(7)
_cell_length_c                   14.471(2)
_cell_volume                     2069.5(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.91
_exptl_crystal_density_diffrn    1.677
_refine_ls_number_reflns         1874
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.058
_cod_data_source_file            Acta-Chem-Scand-1996-50-24-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2069.5(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557343
Crystal Structures of N(6),N(6)-Dimethyladeninium Bisulfate and N(6)-Methyladeninium Hemisulfate Dihydrate
Dahl, Tor; Fossli, Dag; Rasmussen, Inge; Acta Chemica Scandinavica 50 (1996) 24–28; doi:10.3891/acta.chem.scand.50-0024

data_1557344
_publ_section_title
;
 Crystal Structures of N(6),N(6)-Dimethyladeninium Bisulfate and
 N(6)-Methyladeninium Hemisulfate Dihydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              24
_journal_page_last               28
_journal_paper_doi               10.3891/acta.chem.scand.50-0024
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C6 H12 N5 O4 S0.5'
_chemical_formula_weight         234.22
_chemical_name_common
;
N(6)-Methyladeninium hemisulfate dihydrate
;
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   22.201(3)
_cell_length_b                   14.937(2)
_cell_length_c                   6.490(3)
_cell_volume                     2152.2(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.87
_exptl_crystal_density_diffrn    1.446
_refine_ls_number_reflns         1000
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_gt          0.069
_cod_data_source_file            Acta-Chem-Scand-1996-50-24-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2152.1(11)
_cod_original_formula_sum        'C6 H12 N5 O4 S0.5 '
_cod_database_code               1557344
Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W.; Acta Chemica Scandinavica 50 (1996) 29–47; doi:10.3891/acta.chem.scand.50-0029

data_1557345
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation
 in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of
 'Double' Adducts Including Nitronic Esters
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              29
_journal_page_last               47
_journal_paper_doi               10.3891/acta.chem.scand.50-0029
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C10 H12 N4 O4'
_chemical_formula_weight         252.23
_chemical_name_common
;
Nitro cycloadduct
;
_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                 101.17(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.440(2)
_cell_length_b                   6.812(4)
_cell_length_c                   18.844(4)
_cell_volume                     1314.7(9)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.140
_exptl_crystal_density_diffrn    1.598
_refine_ls_number_reflns         1598
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_ref         0.149
_cod_data_source_file            Acta-Chem-Scand-1996-50-29-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
O(22) clearly incorrect
O(22)  O  .7680(2) -.0246(4)     .4258(1)    .028(1)
z coordinate changed to :
O(22)  O  .7680(2) -.0246(4)     .3258(1)    .028(1)
then it looks better placed...
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557345
Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W.; Acta Chemica Scandinavica 50 (1996) 29–47; doi:10.3891/acta.chem.scand.50-0029

data_1557346
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation
 in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of
 'Double' Adducts Including Nitronic Esters
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              29
_journal_page_last               47
_journal_paper_doi               10.3891/acta.chem.scand.50-0029
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C10 H12 N6 O12'
_chemical_formula_weight         408.26
_chemical_name_common
;
1,2,3-Trimethyl-r-3,c-4,c-6-trinitro-t-5-trinitromethykyclohex-1-ene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 110.84(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.187(2)
_cell_length_b                   13.904(4)
_cell_length_c                   12.348(3)
_cell_volume                     1634.5(8)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.154
_exptl_crystal_density_diffrn    1.659
_refine_ls_number_reflns         1222
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_ref         0.077
_cod_data_source_file            Acta-Chem-Scand-1996-50-29-2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1634.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C10 H12 N6 O12'
_cod_database_code               1557346