LMucko/crystallography-open-database huggingface dataset:
Single-Crystal Neutron Diffraction Study of Diammonium Hexaaquacopper Disulfate at 15 and 293 K. Investigation of Anharmonic Thermal Motion
Iversen, Bo Brummerstedt; Larsen, Finn Krebs; Reynolds, Philip A.; Figgis, Brian N.; Acta Chemica Scandinavica 48 (1994) 800–809; doi:10.3891/acta.chem.scand.48-0800

data_1558550
_publ_section_title
;
 Single-Crystal Neutron Diffraction Study of Diammonium Hexaaquacopper
 Disulfate at 15 and 293 K. Investigation of Anharmonic Thermal Motion
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              800
_journal_page_last               809
_journal_paper_doi               10.3891/acta.chem.scand.48-0800
_journal_volume                  48
_journal_year                    1994
_chemical_formula_moiety         'Cu D12 O6, 2(O4 S), 2(D4 N)'
_chemical_formula_sum            'Cu D20 N2 O14 S2'
_chemical_formula_weight         419.96
_chemical_name_common
;
Diammonium Hexaaquacopper Disulfate (ND4)2Cu(SO4)2.6D2O
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.46(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.302(4)
_cell_length_b                   12.519(9)
_cell_length_c                   6.188(3)
_cell_volume                     691.1(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.013
_exptl_absorpt_coefficient_mu    0.039
_exptl_crystal_density_diffrn    2.018
_refine_ls_goodness_of_fit_ref   2.41
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1585
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_gt          0.072
_cod_data_source_file            Acta-Chem-Scand-1994-48-800-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Deuteration 89%
The paper contains also anharmonic calculation results
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'D20 Cu N2 O14 S2'
_cod_database_code               1558550
The Crystal Structure of I2O4 and its Relations to Other Iodine‒Oxygen-Containing Compounds
Fjellvag, Helmer; Kjekshus, Arne; Acta Chemica Scandinavica 48 (1994) 815–822; doi:10.3891/acta.chem.scand.48-0815

data_1558551
_publ_section_title
;
 The Crystal Structure of I2O4 and its Relations to Other
 Iodine--Oxygen-Containing Compounds
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              815
_journal_page_last               822
_journal_paper_doi               10.3891/acta.chem.scand.48-0815
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'I2 O4'
_chemical_formula_weight         317.804
_chemical_name_common
;
Iodine dioxide  I2O4
;
_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                 124.69(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.483(1)
_cell_length_b                   6.696(1)
_cell_length_c                   8.333(1)
_cell_volume                     389.19(10)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.962
_exptl_crystal_density_diffrn    5.424
_exptl_crystal_F_000             135
_pd_proc_ls_prof_R_factor        0.051
_cod_data_source_file            Acta-Chem-Scand-1994-48-815.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Rietveld refinement on ILL neutron data
No thermal parameter, then fixed at U = 0.02
No RBragg factor given, only Rp
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558551
Pyridine-Substituted Hydroxythiophenes. III. Dimerization of 3-(2-Pyridyl)thiophen-2(5H)-one from the Demethylation Reaction of 2-Methoxy-3-(2-pyridyl)thiophene. X-Ray Structure Determination of (±)-(3R*,4S*)-3-(2-Pyridyl)-4-[2-oxo-3-(1,2-dihydropyridin-2-ylidene)- 2,3-dihydrothiophen-5-yl]-4,5-dihydrothiophen-2(3H)-one
Zhang, Yihua; Hornfeldt, Anna-Britta; Gronowitz, Salo; Stalhandske, Claes; Acta Chemica Scandinavica 48 (1994) 843–849; doi:10.3891/acta.chem.scand.48-0843

data_1558558
_publ_section_title
;
 Pyridine-Substituted Hydroxythiophenes. III. Dimerization of
 3-(2-Pyridyl)thiophen-2(5H)-one from the Demethylation Reaction of
 2-Methoxy-3-(2-pyridyl)thiophene. X-Ray Structure Determination of
 (+-)-(3R*,4S*)-3-(2-Pyridyl)-4-[2-oxo-3-(1,2-dihydropyridin-2-ylidene)-
 2,3-dihydrothiophen-5-yl]-4,5-dihydrothiophen-2(3H)-one
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              843
_journal_page_last               849
_journal_paper_doi               10.3891/acta.chem.scand.48-0843
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C18 H14 N2 O2 S2'
_chemical_formula_weight         354.445
_chemical_name_common
;
(+-)-(3R*,4S*)-3-(2-Pyridyl)-4-[2-oxo-3-(1,2-dihydropyridin-2-ylidene)-
2,3-dihydrothiophen-5-yl]-4,5-dihydrothiophen-2(3H)-one
;
_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                108.11(1)
_cell_angle_beta                 96.77(2)
_cell_angle_gamma                97.40(2)
_cell_formula_units_Z            4
_cell_length_a                   10.292(2)
_cell_length_b                   10.802(2)
_cell_length_c                   15.919(3)
_cell_volume                     1644.5(6)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.322
_exptl_crystal_density_diffrn    1.43
_refine_ls_number_reflns         2410
_refine_ls_R_factor_gt           0.036
_cod_data_source_file            Acta-Chem-Scand-1994-48-843.cif
_cod_data_source_block           1
_cod_depositor_comments
;
z coordinate of C12' in Table 1 changed from 0.2084 to
-0.2084 (guessed...)
;
_cod_original_cell_volume        1644.5(4)
_cod_database_code               1558558
Crystal Structure of a Carbonylation Catalyst: Acetyldiiodo-1,3-bis(diphenylphosphino)propanerhodium(III)
Sotofte, Inger; Hjortkjaer, Jes; Acta Chemica Scandinavica 48 (1994) 872–877; doi:10.3891/acta.chem.scand.48-0872

data_1558559
_publ_section_title
;
 Crystal Structure of a Carbonylation Catalyst:
 Acetyldiiodo-1,3-bis(diphenylphosphino)propanerhodium(III)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              872
_journal_page_last               877
_journal_paper_doi               10.3891/acta.chem.scand.48-0872
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C29.5 H31 I2 O1.5 P2 Rh'
_chemical_formula_weight         828.2
_chemical_name_common
;
Acetyldiiodo-1,3-bis(diphenylphosphino)propanerhodium(III)
;
_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                99.19(2)
_cell_angle_beta                 92.31(3)
_cell_angle_gamma                90.24(5)
_cell_formula_units_Z            4
_cell_length_a                   10.252(4)
_cell_length_b                   15.229(7)
_cell_length_c                   19.527(4)
_cell_volume                     3007.0(19)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.72
_exptl_crystal_density_diffrn    1.82
_exptl_crystal_F_000             1604
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6361
_refine_ls_R_factor_gt           0.070
_refine_ls_wR_factor_gt          0.079
_cod_data_source_file            Acta-Chem-Scand-1994-48-872.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Some coordinates in Table 2 modified...
x of C324, sign changed
z of C311 0.3877 instead of 03877
;
_cod_original_cell_volume        3007(2)
_cod_database_code               1558559
Synthesis and Crystallography of Two Hexachloronaphthalenes. Part II. 1,2,4,5,6,8-Hexachloronaphthalene and 1,2,4,5,7,8-Hexachloronaphthalene
Jakobsson, Eva; Lonnberg, Cecilia; Eriksson, Lars; Acta Chemica Scandinavica 48 (1994) 891–898; doi:10.3891/acta.chem.scand.48-0891

data_1558572
_publ_section_title
;
 Synthesis and Crystallography of Two Hexachloronaphthalenes. Part II.
 1,2,4,5,6,8-Hexachloronaphthalene and 1,2,4,5,7,8-Hexachloronaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              891
_journal_page_last               898
_journal_paper_doi               10.3891/acta.chem.scand.48-0891
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C10 H2 Cl6'
_chemical_formula_weight         334.84
_chemical_name_common
;
1,2,4,5,6,8-Hexachloronaphthalene
;
_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                 117.14(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.568(5)
_cell_length_b                   3.853(2)
_cell_length_c                   18.564(6)
_cell_volume                     1118.2(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    13.714
_exptl_crystal_F_000             656
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_number_parameters     97
_refine_ls_number_reflns         527
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1205
_cod_data_source_file            Acta-Chem-Scand-1994-48-891-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1118.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558572
Synthesis and Crystallography of Two Hexachloronaphthalenes. Part II. 1,2,4,5,6,8-Hexachloronaphthalene and 1,2,4,5,7,8-Hexachloronaphthalene
Jakobsson, Eva; Lonnberg, Cecilia; Eriksson, Lars; Acta Chemica Scandinavica 48 (1994) 891–898; doi:10.3891/acta.chem.scand.48-0891

data_1558573
_publ_section_title
;
 Synthesis and Crystallography of Two Hexachloronaphthalenes. Part II.
 1,2,4,5,6,8-Hexachloronaphthalene and 1,2,4,5,7,8-Hexachloronaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              891
_journal_page_last               898
_journal_paper_doi               10.3891/acta.chem.scand.48-0891
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C10 H2 Cl6'
_chemical_formula_weight         334.84
_chemical_name_common
;
1,2,4,5,7,8-Hexachloronaphthalene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 94.74(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.553(13)
_cell_length_b                   3.882(2)
_cell_length_c                   31.55(2)
_cell_volume                     2265(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.478
_exptl_crystal_F_000             1312
_refine_ls_goodness_of_fit_ref   1.435
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1257
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2426
_cod_data_source_file            Acta-Chem-Scand-1994-48-891-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2264(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1558573
Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 48 (1994) 917–928; doi:10.3891/acta.chem.scand.48-0917

data_1558574
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXI. The
 Regiochemistry of Nitrito--Trinitromethyl and Nitro--Trinitromethyl
 Addition to 2,6-Dimethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              917
_journal_page_last               928
_journal_paper_doi               10.3891/acta.chem.scand.48-0917
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C13 H12 N4 O8'
_chemical_formula_weight         352.27
_chemical_name_common
;
trans-2,6-dimethyl-1-nitro-4-trinitromethyl-1,4-dihydronaphthalene
;
_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                101.03(3)
_cell_angle_beta                 117.60(3)
_cell_angle_gamma                105.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.621(2)
_cell_length_b                   9.708(2)
_cell_length_c                   9.720(2)
_cell_volume                     723.9(5)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.137
_exptl_crystal_density_diffrn    1.616
_refine_ls_number_reflns         2016
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.099
_cod_data_source_file            Acta-Chem-Scand-1994-48-917-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        723.9(3)
_cod_database_code               1558574
Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 48 (1994) 917–928; doi:10.3891/acta.chem.scand.48-0917

data_1558575
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXI. The
 Regiochemistry of Nitrito--Trinitromethyl and Nitro--Trinitromethyl
 Addition to 2,6-Dimethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              917
_journal_page_last               928
_journal_paper_doi               10.3891/acta.chem.scand.48-0917
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C13 H12 N4 O8'
_chemical_formula_weight         352.27
_chemical_name_common
;
cis-2,6-Dimethyl-1-nitro-4-trinitromethyl-1,4-dihydronaphthalene
;
_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                80.44(3)
_cell_angle_beta                 89.95(3)
_cell_angle_gamma                75.96(3)
_cell_formula_units_Z            2
_cell_length_a                   6.580(1)
_cell_length_b                   7.700(2)
_cell_length_c                   15.225(3)
_cell_volume                     737.3(3)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.134
_exptl_crystal_density_diffrn    1.587
_refine_ls_number_reflns         1542
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_ref         0.118
_cod_data_source_file            Acta-Chem-Scand-1994-48-917-2.cif
_cod_data_source_block           2
_cod_database_code               1558575
Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 48 (1994) 917–928; doi:10.3891/acta.chem.scand.48-0917

data_1558576
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXI. The
 Regiochemistry of Nitrito--Trinitromethyl and Nitro--Trinitromethyl
 Addition to 2,6-Dimethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              917
_journal_page_last               928
_journal_paper_doi               10.3891/acta.chem.scand.48-0917
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C13 H12 N4 O8'
_chemical_formula_weight         352.27
_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                 105.23(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.234(3)
_cell_length_b                   11.663(2)
_cell_length_c                   8.531(2)
_cell_volume                     1462.5(6)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.135
_exptl_crystal_density_diffrn    1.600
_refine_ls_number_reflns         1895
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.108
_cod_data_source_file            Acta-Chem-Scand-1994-48-917-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1462.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558576
Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Acta Chemica Scandinavica 48 (1994) 917–928; doi:10.3891/acta.chem.scand.48-0917

data_1558577
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXI. The
 Regiochemistry of Nitrito--Trinitromethyl and Nitro--Trinitromethyl
 Addition to 2,6-Dimethylnaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              917
_journal_page_last               928
_journal_paper_doi               10.3891/acta.chem.scand.48-0917
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C13 H13 N3 O7'
_chemical_formula_weight         323.26
_chemical_name_common
;
Hydroxy cycloadduct
;
_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                   15.028(3)
_cell_length_b                   10.710(2)
_cell_length_c                   16.779(3)
_cell_volume                     2700.6(9)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.132
_exptl_crystal_density_diffrn    1.590
_refine_ls_number_reflns         1060
_refine_ls_R_factor_gt           0.073
_refine_ls_wR_factor_ref         0.166
_cod_data_source_file            Acta-Chem-Scand-1994-48-917-4.cif
_cod_data_source_block           4
_cod_database_code               1558577
Hydrogen Bond Tuning of Magnetoelectric Coupling in Metal‒Organic Frameworks
Liu, Chao; Zhai, Kun; Yu, Zhipeng; Nie, Anmin; Liu, Zhongyuan; Sun, Young; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.0c03916

data_1558582
_publ_section_title
;
 Hydrogen Bond Tuning of Magnetoelectric Coupling in Metal--Organic
 Frameworks
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.0c03916
_journal_year                    2020
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.090
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_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                90.000
_cell_angle_beta                 120.694(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.345(2)
_cell_length_b                   8.3232(13)
_cell_length_c                   8.8793(14)
_cell_volume                     911.6(2)
_refine_ls_R_factor_all          0.048
_cod_data_source_file            jp0c03916_si_001.cif
_cod_data_source_block           Mn(CHOO)3NH2(CH3)2
_cod_original_sg_symbol_Hall     C_-2yc
_cod_database_code               1558582