LMucko/crystallography-open-database huggingface dataset:
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_1557347
_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            'C14 H23 N5 O12'
_chemical_formula_weight         453.37
_chemical_name_common
;
2,3,4-Trimethyl-c-2,c-5-dinitro-t-6-trinitromethylcyclohex-3-en-r-1-ol 
ethyl etherate
;
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.63(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.569(5)
_cell_length_b                   12.086(4)
_cell_length_c                   11.793(4)
_cell_volume                     1999.7(12)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.157
_exptl_crystal_density_diffrn    1.506
_refine_ls_number_reflns         1124
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_ref         0.096
_cod_data_source_file            Acta-Chem-Scand-1996-50-29-3.cif
_cod_data_source_block           1
_cod_original_cell_volume        2000(1)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1557347
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_1557348
_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 O8'
_chemical_formula_weight         316.24
_chemical_name_common
;
Trinitro nitronic ester
;
_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            8
_cell_length_a                   6.480(7)
_cell_length_b                   14.840(9)
_cell_length_c                   26.79(2)
_cell_volume                     2576(4)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.143
_exptl_crystal_density_diffrn    1.631
_refine_ls_number_reflns         837
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_ref         0.097
_cod_data_source_file            Acta-Chem-Scand-1996-50-29-4.cif
_cod_data_source_block           1
_cod_database_code               1557348
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_1557349
_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 H13 N3 O7'
_chemical_formula_weight         287.23
_chemical_name_common
;
Hydroxydinitro nitronic ester
;
_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                 96.93(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.004(2)
_cell_length_b                   8.287(3)
_cell_length_c                   14.671(3)
_cell_volume                     1207.4(6)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.136
_exptl_crystal_density_diffrn    1.580
_refine_ls_number_reflns         2064
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.124
_cod_data_source_file            Acta-Chem-Scand-1996-50-29-5.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557349
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_1557350
_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 H11 N3 O6'
_chemical_formula_weight         269.22
_chemical_name_common
;
3,4,5-Trimethyl-l-trinitromethylbenzene
;
_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                 99.88(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.602(2)
_cell_length_b                   7.528(2)
_cell_length_c                   16.923(3)
_cell_volume                     1205.1(5)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    1.484
_refine_ls_number_reflns         1231
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_ref         0.108
_cod_data_source_file            Acta-Chem-Scand-1996-50-29-6.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557350
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_1557351
_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            'C9 H11 N3 O8'
_chemical_formula_weight         289.21
_chemical_name_common
;
t-6-Hydroxy-4,5,6-trimethy1-2,r-4,t-5-trinitrocyclohex-2-enone
;
_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                 101.23(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.943(4)
_cell_length_b                   20.410(3)
_cell_length_c                   8.281(1)
_cell_volume                     1151.0(7)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_density_diffrn    1.669
_refine_ls_number_reflns         1307
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_ref         0.059
_cod_data_source_file            Acta-Chem-Scand-1996-50-29-7.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557351
Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
Romming, Christian; Kolsaker, Per; Wiberg, Are; Skjetne, Tore; Acta Chemica Scandinavica 50 (1996) 48–53; doi:10.3891/acta.chem.scand.50-0048

data_1557363
_publ_section_title
;
 Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and
 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by
 Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              48
_journal_page_last               53
_journal_paper_doi               10.3891/acta.chem.scand.50-0048
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C12 H8 N2 O2'
_chemical_formula_weight         212.21
_chemical_name_common
;
2-(2,2-Dicyano-1-methylethenyl)benzoic acid
;
_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            8
_cell_length_a                   8.945(2)
_cell_length_b                   10.644(2)
_cell_length_c                   22.458(5)
_cell_volume                     2138.2(8)
_diffrn_ambient_temperature      136
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.318
_refine_ls_goodness_of_fit_ref   1.59
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2159
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            Acta-Chem-Scand-1996-50-48-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2138.3(7)
_cod_database_code               1557363
Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
Romming, Christian; Kolsaker, Per; Wiberg, Are; Skjetne, Tore; Acta Chemica Scandinavica 50 (1996) 48–53; doi:10.3891/acta.chem.scand.50-0048

data_1557364
_publ_section_title
;
 Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and
 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by
 Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              48
_journal_page_last               53
_journal_paper_doi               10.3891/acta.chem.scand.50-0048
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C13 H10 N2 O2'
_chemical_formula_weight         226.23
_chemical_name_common
;
Methyl 2-(2,2-dicyano-1-methylethenyl)benzoate   
;
_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                 110.92(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.076(4)
_cell_length_b                   6.153(1)
_cell_length_c                   14.437(2)
_cell_volume                     1168.0(4)
_diffrn_ambient_temperature      136
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.287
_refine_ls_goodness_of_fit_ref   2.60
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2504
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_gt          0.054
_cod_data_source_file            Acta-Chem-Scand-1996-50-48-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1167.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557364
Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
Romming, Christian; Kolsaker, Per; Wiberg, Are; Skjetne, Tore; Acta Chemica Scandinavica 50 (1996) 48–53; doi:10.3891/acta.chem.scand.50-0048

data_1557365
_publ_section_title
;
 Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and
 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by
 Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              48
_journal_page_last               53
_journal_paper_doi               10.3891/acta.chem.scand.50-0048
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C10 H6 N2 O2 S'
_chemical_formula_weight         218.23
_chemical_name_common
;
3-(2,2-Dicyano-l-methylethenyl)thiophene-2-carboxylic acid 
;
_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                 97.98(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.058(2)
_cell_length_b                   14.628(3)
_cell_length_c                   12.713(2)
_cell_volume                     2036.5(6)
_diffrn_ambient_temperature      136
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.423
_refine_ls_goodness_of_fit_ref   2.16
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5599
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.042
_cod_data_source_file            Acta-Chem-Scand-1996-50-48-3.cif
_cod_data_source_block           1
_cod_original_cell_volume        2036.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557365
Thiaheterohelicenes. 3. Donor Properties of a Series of Benzene-Capped Thiaheterohelicenes. Structure of a Tetrathianonahelicene and its TCNQ Salt
Larsen, Jan; Dolbecq, Anne; Bechgaard, Klaus; Acta Chemica Scandinavica 50 (1996) 83–89; doi:10.3891/acta.chem.scand.50-0083

data_1557366
_publ_section_title
;
 Thiaheterohelicenes. 3. Donor Properties of a Series of Benzene-Capped
 Thiaheterohelicenes. Structure of a Tetrathianonahelicene and its TCNQ
 Salt
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              83
_journal_page_last               89
_journal_paper_doi               10.3891/acta.chem.scand.50-0083
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C30 H14 S4'
_chemical_formula_weight         502.68
_chemical_name_common
;
5,8,11,14-tetrathia[9]helicene
;
_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            8
_cell_length_a                   8.304(2)
_cell_length_b                   15.842(3)
_cell_length_c                   33.400(8)
_cell_volume                     4393.8(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_density_diffrn    1.52
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1936
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_gt          0.073
_cod_data_source_file            Acta-Chem-Scand-1996-50-83-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4394(2)
_cod_database_code               1557366
Thiaheterohelicenes. 3. Donor Properties of a Series of Benzene-Capped Thiaheterohelicenes. Structure of a Tetrathianonahelicene and its TCNQ Salt
Larsen, Jan; Dolbecq, Anne; Bechgaard, Klaus; Acta Chemica Scandinavica 50 (1996) 83–89; doi:10.3891/acta.chem.scand.50-0083

data_1557367
_publ_section_title
;
 Thiaheterohelicenes. 3. Donor Properties of a Series of Benzene-Capped
 Thiaheterohelicenes. Structure of a Tetrathianonahelicene and its TCNQ
 Salt
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              83
_journal_page_last               89
_journal_paper_doi               10.3891/acta.chem.scand.50-0083
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C42 H18 N4 S4'
_chemical_formula_weight         706.87
_chemical_name_common
;
5,8,11,14-tetrathia[9]helicene:(TCNQ)
;
_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                 103.78(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.049(5)
_cell_length_b                   15.258(3)
_cell_length_c                   10.960(1)
_cell_volume                     3256.2(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.326
_exptl_crystal_density_diffrn    1.44
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1555
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.049
_cod_data_source_file            Acta-Chem-Scand-1996-50-83-2.cif
_cod_data_source_block           2
_cod_depositor_comments          'z coordinate of C2 sign changed from + to -'
_cod_original_cell_volume        3256(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557367
Phase Transitions in Metal-Organic Frameworks Directly Monitored through In Situ Variable Temperature Liquid-Cell Transmission Electron Microscopy and In Situ X-ray Diffraction.
Lyu, Jiafei; Gong, Xinyi; Lee, Seung-Joon; Gnanasekaran, Karthikeyan; Zhang, Xuan; Wasson, Megan C.; Wang, Xingjie; Bai, Peng; Guo, Xianghai; Gianneschi, Nathan C.; Farha, Omar K.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00542

data_4134236
_publ_section_title
;
 Phase Transitions in Metal-Organic Frameworks Directly Monitored through
 In Situ Variable Temperature Liquid-Cell Transmission Electron Microscopy
 and In Situ X-ray Diffraction.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00542
_journal_year                    2020
_chemical_formula_sum            'C4.091 H377.543 Br3.463 O31.68 Zr5.94'
_chemical_formula_weight         1755.1
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.0299
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.808475
_cell_length_b                   11.960014
_cell_length_c                   19.896179
_cell_volume                     4286.880
_exptl_crystal_density_diffrn    0.6798
_pd_phase_name                   nu-906
_cod_data_source_file            ja0c00542_si_006.cif
_cod_data_source_block           nu-906
_cod_original_cell_volume        4286.878
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               4134236