LMucko/crystallography-open-database huggingface dataset:
Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some Rearrangement Studies of 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene and Evidence for Inverted Spin Trapping of Trinitromethanide Ion
Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 49 (1995) 571–584; doi:10.3891/acta.chem.scand.49-0571

data_1557953
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation
 in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some
 Rearrangement Studies of
 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene
 and Evidence for Inverted Spin Trapping of Trinitromethanide Ion
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              571
_journal_page_last               584
_journal_paper_doi               10.3891/acta.chem.scand.49-0571
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C15 H16 N4 O8'
_chemical_formula_weight         380.32
_chemical_name_common
;
1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethy1-1,4-dihydronaphthalene
;
_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                 107.69(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.054(3)
_cell_length_b                   9.085(1)
_cell_length_c                   11.909(2)
_cell_volume                     1654.8(5)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    1.084
_exptl_crystal_density_diffrn    1.527
_refine_ls_number_reflns         1424
_refine_ls_R_factor_gt           0.080
_refine_ls_wR_factor_ref         0.215
_cod_data_source_file            Acta-Chem-Scand-1995-49-571-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557953
Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some Rearrangement Studies of 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene and Evidence for Inverted Spin Trapping of Trinitromethanide Ion
Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 49 (1995) 571–584; doi:10.3891/acta.chem.scand.49-0571

data_1557954
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation
 in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some
 Rearrangement Studies of
 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene
 and Evidence for Inverted Spin Trapping of Trinitromethanide Ion
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              571
_journal_page_last               584
_journal_paper_doi               10.3891/acta.chem.scand.49-0571
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C14 H18 O2'
_chemical_formula_weight         218.28
_chemical_name_common
;
1,4,6,7-Tetramethy1-1,2-dihydronaphthalene-r-1,c-2-diol 
;
_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                104.08(3)
_cell_angle_beta                 100.04(3)
_cell_angle_gamma                94.96(3)
_cell_formula_units_Z            2
_cell_length_a                   5.264(1)
_cell_length_b                   8.505(2)
_cell_length_c                   13.864(3)
_cell_volume                     587.4(2)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.234
_refine_ls_number_reflns         1798
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_ref         0.114
_cod_data_source_file            Acta-Chem-Scand-1995-49-571-2.cif
_cod_data_source_block           2
_cod_database_code               1557954
Spherical Superstructure of Boron Nitride Nanosheets Derived from Boron-Containing Metal-Organic Frameworks.
Cao, Lei; Dai, Pengcheng; Tang, Jing; Li, Dong; Chen, Ruihua; Liu, Dandan; Gu, Xin; Li, Liangjun; Bando, Yoshio; Ok, Yong Sik; Zhao, Xuebo; Yamauchi, Yusuke; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01023

data_4134826
_publ_section_title
;
 Spherical Superstructure of Boron Nitride Nanosheets Derived from
 Boron-Containing Metal-Organic Frameworks.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01023
_journal_year                    2020
_chemical_formula_moiety         'C4 H8 O3 N2 B Zn2'
_chemical_formula_sum            'C4 H8 B N2 O3 Zn2'
_chemical_formula_weight         273.709
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_audit_creation_method           Expo2014
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   8.65271
_cell_length_b                   8.65271
_cell_length_c                   15.08440
_cell_volume                     978.054
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            ja0c01023_si_002.cif
_cod_data_source_block           global
_cod_original_formula_sum        'C4 H8 O3 N2 B Zn2'
_cod_database_code               4134826
Structural Studies of a Particulate X-Ray Contrast Agent: a Multi-Method Approach
Tonnesen, Lisbeth Ehnebom; Fossheim, Rune; Klaveness, Jo; Pedersen, Berit Fjaertoft; Thomassen, Terje; Acta Chemica Scandinavica 49 (1995) 625–631; doi:10.3891/acta.chem.scand.49-0625

data_1557957
_publ_section_title
;
 Structural Studies of a Particulate X-Ray Contrast Agent: a Multi-Method
 Approach
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              625
_journal_page_last               631
_journal_paper_doi               10.3891/acta.chem.scand.49-0625
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C17 H19 I3 N2 O7'
_chemical_formula_weight         744.06
_chemical_name_common
;
1'-(Ethyloxycarbonyloxy)-ethy1-5-acetylamino-3(N-methylacetylamino)-2,4,6-
triiodobenzene carboxylate
;
_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                   10.489(3)
_cell_length_b                   11.677(6)
_cell_length_c                   19.466(6)
_cell_volume                     2384.2(16)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.925
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_F_000             1400
_refine_ls_number_reflns         2278
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.057
_cod_data_source_file            Acta-Chem-Scand-1995-49-625.cif
_cod_data_source_block           1
_cod_original_cell_volume        2384(1)
_cod_database_code               1557957
X-Ray Crystallographic Study of Tetrammine-Carbonatocobalt(III) Sulfate Trihydrate, [Co(NH3)4CO3]2SO4.3H2O
Macikenas, Dainius; Hazell, R. G.; Christensen, A. Norlund; Acta Chemica Scandinavica 49 (1995) 636–639; doi:10.3891/acta.chem.scand.49-0636

data_1557958
_publ_section_title
;
 X-Ray Crystallographic Study of Tetrammine-Carbonatocobalt(III) Sulfate
 Trihydrate, [Co(NH3)4CO3]2SO4.3H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              636
_journal_page_last               639
_journal_paper_doi               10.3891/acta.chem.scand.49-0636
_journal_volume                  49
_journal_year                    1995
_chemical_formula_moiety         '2(C H12 Co N4 O3), O4 S, 3(H2 O)'
_chemical_formula_sum            'C2 H30 Co2 N8 O13 S'
_chemical_formula_weight         524.235
_chemical_name_common
;
Tetrammine-Carbonatocobalt(III) Sulfate Trihydrate, [Co(NH3)4CO3]2SO4.3H2O
;
_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                 98.346(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.455(1)
_cell_length_b                   10.609(1)
_cell_length_c                   23.627(2)
_cell_volume                     1848.9(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.97
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             1088
_refine_ls_number_reflns         2556
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1995-49-636.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557958
Rossiantonite, Al3(PO4)(SO4)2(OH)2(H2O)10*4H2O, a new hydrated aluminum phosphate-sulfate mineral from Chimanta massif, Venezuela: Description and crystal structure
Galli, E.; Brigatti, M.F.; Malferrari, D.; Sauro, F.; De Waele, J.; American Mineralogist 98 (2013) 1906–1913; doi:10.2138/am.2013.4393

data_1557962
_publ_section_title
;
 Rossiantonite, Al3(PO4)(SO4)2(OH)2(H2O)10*4H2O, a new hydrated aluminum
 phosphate-sulfate mineral from Chimanta massif, Venezuela: Description
 and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1906
_journal_page_last               1913
_journal_paper_doi               10.2138/am.2013.4393
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Al3 H22 O24 P S2'
_chemical_name_common            Al3(PO4)(SO4)2(OH)2(H2O)10*4H2O
_chemical_name_mineral           rossiantonite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                86.985(2)
_cell_angle_beta                 65.727(2)
_cell_angle_gamma                75.064(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3410(5)
_cell_length_b                   10.9600(5)
_cell_length_c                   11.1446(5)
_cell_volume                     1110.49(9)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            rossiantonite.cif
_cod_data_source_block           rossiantonite
_cod_original_formula_sum        'Al3 P S2 O24 H22'
_cod_database_code               1557962
Mcalpineite from the Gambatesa mine, Italy, and redefinition of the species
Carbone, C.; Basso, R.; Cabella, R.; Martinelli, A.; Grice, J.D.; Lucchetti, G.; American Mineralogist 98 (2013) 1899–1905; doi:10.2138/am.2013.4525

data_1557963
_publ_section_title
;
 Mcalpineite from the Gambatesa mine, Italy, and redefinition of the
 species
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1899
_journal_page_last               1905
_journal_paper_doi               10.2138/am.2013.4525
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Cu3 O6 Te'
_chemical_name_common            Cu3TeO6
_chemical_name_mineral           mcalpineite
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5393(1)
_cell_length_b                   9.5393(1)
_cell_length_c                   9.5393(1)
_cell_volume                     868.060(16)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            mcalpineite.cif
_cod_data_source_block           mcalpineite
_cod_original_formula_sum        'Cu3 Te O6'
_cod_database_code               1557963
Nizamoffite, Mn2+Zn2(PO4)2(H2O)4, the Mn analogue of hopeite from the Palermo No. 1 pegmatite, North Groton, New Hampshire
Kampf, A.R.; Falster, A.U.; Simmons, W.B.; Whitmore, R.W.; American Mineralogist 98 (2013) 1893–1898; doi:10.2138/am.2013.4491

data_1557964
_publ_section_title
;
 Nizamoffite, Mn2+Zn2(PO4)2(H2O)4, the Mn analogue of hopeite from the
 Palermo No. 1 pegmatite, North Groton, New Hampshire
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1893
_journal_page_last               1898
_journal_paper_doi               10.2138/am.2013.4491
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum
'Ca0.02 Fe0.12 H7.84 Mg0.07 Mn0.99 O12 P2 Zn1.82'
_chemical_name_common
(Mn0.99Ca0.02)(Zn1.82Fe0.12Mg0.07)(PO4)2(H1.96O)4
_chemical_name_mineral           nizamoffite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6530(4)
_cell_length_b                   18.4781(13)
_cell_length_c                   5.05845(15)
_cell_volume                     995.74(8)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            nizamoffite.cif
_cod_data_source_block           nizamoffite
_cod_original_formula_sum
'Mn0.99 Ca0.02 Zn1.82 Fe0.12 Mg0.07 P2 O12 H7.84 '
_cod_database_code               1557964
Crystal structure and hydration/dehydration behavior of Na2Mg(SO4)2*16H2O: A new hydrate phase observed under Mars-relevant conditions
Leftwich, K.; Bish, D. L.; Chen, C. H.; American Mineralogist 98 (2013) 1772–1778; doi:10.2138/am.2013.4509

data_1557974
_publ_section_title
;
 Crystal structure and hydration/dehydration behavior of
 Na2Mg(SO4)2*16H2O: A new hydrate phase observed under Mars-relevant
 conditions
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1772
_journal_page_last               1778
_journal_paper_doi               10.2138/am.2013.4509
_journal_volume                  98
_journal_year                    2013
_amcsd_formula_title             Na2Mg(SO4)2*16H2O
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H32 Mg Na2 O24 S2'
_chemical_name_common            Na2Mg(SO4)2*16H2O
_chemical_name_mineral           Na2Mg(SO4)2*16H2O
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                87.456(15)
_cell_angle_beta                 79.682(15)
_cell_angle_gamma                65.847(13)
_cell_formula_units_Z            1
_cell_length_a                   6.5590(12)
_cell_length_b                   6.6277(14)
_cell_length_c                   14.441(3)
_cell_volume                     563.3(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Na2MgS2O8-16H2O.cif
_cod_data_source_block           Na2MgS2O8-16H2O
_cod_original_formula_sum        'Na2 Mg1 S2 O24 H32'
_cod_database_code               1557974
_database_code_amcsd             0020105
Darrellhenryite, Na(LiAl2)Al6(BO3)3Si6O18(OH)3O, a new mineral from the tourmaline supergroup
Novak, M.; Ertl, A.; Povondra, P.; Galiova, M.V.; Rossman, G.R.; Pristacz, H.; Prem, M.; Giester, G.; Gadas, P.; Skoda, R.; American Mineralogist 98 (2013) 1886–1892; doi:10.2138/am.2013.4416

data_1557977
_publ_section_title
;
 Darrellhenryite, Na(LiAl2)Al6(BO3)3Si6O18(OH)3O, a new mineral from the
 tourmaline supergroup
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1886
_journal_page_last               1892
_journal_paper_doi               10.2138/am.2013.4416
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum
'Al7.95 B3 Ca0.01 F0.34 H3 Li1.05 Na0.58 O30.66 Si6'
_chemical_name_common
(Na0.58Ca0.01)(Li1.05Al1.95)Al6(BO3)3(Si6O18)(OH)3(O0.66F0.34)
_chemical_name_mineral           darrellhenryite
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.809(2)
_cell_length_b                   15.809(2)
_cell_length_c                   7.089(1)
_cell_volume                     1534.3(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            darrellhenryite.cif
_cod_data_source_block           darrellhenryite
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na0.58 Ca0.01 Li1.05 Al7.95 B3 Si6 O30.66 H3 F0.34'
_cod_database_code               1557977
The determination of hydrogen positions in superhydrous phase B
Trots, D.M.; Kurnosov, A.; Manthilake, M.A.G.M.; Ovsyannikov, S.V.; Akselrun, L.G.; Hansen, T.; Smyth, J.R.; Frost, D.J.; American Mineralogist 98 (2013) 1688–1692; doi:10.2138/am.2013.4475

data_1557978
_publ_section_title
;
 The determination of hydrogen positions in superhydrous phase B
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1688
_journal_page_last               1692
_journal_paper_doi               10.2138/am.2013.4475
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D4 Mg10 O18 Si3'
_chemical_name_common            Mg10Si3O18D4
_chemical_name_mineral           'superhydrous phase B at 10 K'
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9696(3)
_cell_length_b                   5.09285(7)
_cell_length_c                   8.70686(14)
_cell_volume                     619.450(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      10
_cod_data_source_file            superB-10K.cif
_cod_data_source_block           superB-10K
_cod_original_formula_sum        'Mg10 Si3 O18 D4'
_cod_database_code               1557978
The determination of hydrogen positions in superhydrous phase B
Trots, D.M.; Kurnosov, A.; Manthilake, M.A.G.M.; Ovsyannikov, S.V.; Akselrun, L.G.; Hansen, T.; Smyth, J.R.; Frost, D.J.; American Mineralogist 98 (2013) 1688–1692; doi:10.2138/am.2013.4475

data_1557979
_publ_section_title
;
 The determination of hydrogen positions in superhydrous phase B
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1688
_journal_page_last               1692
_journal_paper_doi               10.2138/am.2013.4475
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D4 Mg10 O18 Si3'
_chemical_name_common            Mg10Si3O18D4
_chemical_name_mineral           'superhydrous phase B at 300 K'
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9882(3)
_cell_length_b                   5.10006(7)
_cell_length_c                   8.71628(13)
_cell_volume                     621.825(18)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_cod_data_source_file            superB-300K.cif
_cod_data_source_block           superB-300K
_cod_original_formula_sum        'Mg10 Si3 O18 D4'
_cod_database_code               1557979
Transition States in the Crystalline Phase? Thermal Rearrangements of Solid 4H-1,2,4-Triazoles
Carlsen, Per H. J.; Jorgensen, Kare B.; Gautun, Odd Reidar; Jagner, Susan; Hakansson, Mikael; Acta Chemica Scandinavica 49 (1995) 676–682; doi:10.3891/acta.chem.scand.49-0676

data_1557982
_publ_section_title
;
 Transition States in the Crystalline Phase? Thermal Rearrangements of
 Solid 4H-1,2,4-Triazoles
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              676
_journal_page_last               682
_journal_paper_doi               10.3891/acta.chem.scand.49-0676
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.3
_chemical_name_common
;
4-Methy1-3,5-dipheny1-4H-1,2,4-triazole
;
_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_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.345(5)
_cell_length_b                   26.057(2)
_cell_length_c                   4.057(2)
_cell_volume                     1199.3(8)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             496
_refine_ls_number_parameters     85
_refine_ls_number_reflns         513
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1995-49-676.cif
_cod_data_source_block           1
_cod_original_cell_volume        1199.2(8)
_cod_database_code               1557982