LMucko/crystallography-open-database huggingface dataset:
Crystal Structures of Hexaaquamagnesium Diliturate Dihydrate, Mg(H2O)6(2+)(C4H2N3O5-)2.2H2O and the Isomorphous Calcium Salt
Simonsen, Ole; Acta Chemica Scandinavica 51 (1997) 861–864; doi:10.3891/acta.chem.scand.51-0861

data_1557266
_publ_section_title
;
 Crystal Structures of Hexaaquamagnesium Diliturate Dihydrate,
 Mg(H2O)6(2+)(C4H2N3O5-)2.2H2O and the Isomorphous Calcium Salt
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              861
_journal_page_last               864
_journal_paper_doi               10.3891/acta.chem.scand.51-0861
_journal_volume                  51
_journal_year                    1997
_chemical_formula_moiety         '2(C4 H2 N3 O5), Ca (H2 O)6, 2(H2 O)'
_chemical_formula_sum            'C8 H20 Ca N6 O18'
_chemical_formula_weight         528.356
_chemical_name_common
;
Hexaaquacalcium Diliturate Dihydrate
;
_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                 97.08(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.349(1)
_cell_length_b                   12.167(1)
_cell_length_c                   6.818(1)
_cell_volume                     1016.60(19)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.3978
_exptl_crystal_density_diffrn    1.726
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2186
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            Acta-Chem-Scand-1997-51-861-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1016.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557266
Structural Determination of a Dimeric Side-Product Accompanying Dihydropyrazine Preparation
Gopal, Damodaragounder; Macikenas, Dainius; Sayre, Lawrence M.; Protasiewicz, John D.; Acta Chemica Scandinavica 51 (1997) 938–941; doi:10.3891/acta.chem.scand.51-0938

data_1557267
_publ_section_title
;
 Structural Determination of a Dimeric Side-Product Accompanying
 Dihydropyrazine Preparation
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              938
_journal_page_last               941
_journal_paper_doi               10.3891/acta.chem.scand.51-0938
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C16 H28 N4'
_chemical_formula_weight         276.42
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.090(1)
_cell_length_b                   12.090(1)
_cell_length_c                   22.007(3)
_cell_volume                     3216.7(6)
_diffrn_ambient_temperature      288
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1216
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1259
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_gt          0.0949
_cod_data_source_file            Acta-Chem-Scand-1997-51-938.cif
_cod_data_source_block           1
_cod_original_cell_volume        3216.8(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1557267
Hexahydroxytriphenylene for the synthesis of group 13 MOFs - a new inorganic building unit in a β-cristobalite type structure.
Leubner, S.; Bengtsson, V. E. G.; Inge, A. K.; Wahiduzzaman, M.; Steinke, F.; Jaworski, A.; Xu, H.; Halis, S.; Rönfeldt, P; Reinsch, H.; Maurin, G.; Zou, X.; Stock, N.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3088–3092; doi:10.1039/d0dt00235f

data_7703498
_publ_section_title
;
 Hexahydroxytriphenylene for the synthesis of group 13 MOFs - a new
 inorganic building unit in a \b-cristobalite type structure.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3088
_journal_page_last               3092
_journal_paper_doi               10.1039/d0dt00235f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C288 Al24 O114'
_chemical_formula_weight         5930.40
_chemical_name_mineral           CAU-42
_space_group_crystal_system      cubic
_space_group_IT_number           196
_space_group_name_Hall           'F 2 2 3'
_space_group_name_H-M_alt        'F 2 3'
_symmetry_Int_Tables_number      196
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.733(5)
_cell_length_b                   31.733(5)
_cell_length_c                   31.733(5)
_cell_measurement_temperature    293
_cell_volume                     31955(9)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'Per PRO MPD'
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_colour            colorless
_exptl_crystal_description       octahedra
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        59.990
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        3867
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_prof_R_factor        0.0436
_pd_proc_ls_prof_wR_expected     0.0357
_pd_proc_ls_prof_wR_factor       0.0629
_refine_ls_goodness_of_fit_all   1.7612
_refine_ls_R_I_factor            0.0276
_cod_data_source_file            d0dt00235f2.cif
_cod_data_source_block           CAU-42_F23
_cod_depositor_comments          'Adding full bibliography for 7703498.cif.'
_cod_original_cell_volume        31954(15)
_cod_database_code               7703498
High-Efficiency Fluorescence through Bioinspired Supramolecular Self-Assembly.
Chen, Yu; Orr, Asuka A.; Tao, Kai; Wang, Zhibin; Ruggiero, Antonella; Shimon, Linda J. W.; Schnaider, Lee; Goodall, Alicia; Rencus-Lazar, Sigal; Gilead, Sharon; Slutsky, Inna; Tamamis, Phanourios; Tan, Zhan'ao; Gazit, Ehud; ACS nano  (2020) –; doi:10.1021/acsnano.9b10024

data_4517393
_publ_section_title
;
 High-Efficiency Fluorescence through Bioinspired Supramolecular
 Self-Assembly.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.9b10024
_journal_year                    2020
_chemical_formula_sum            'C15 H22 I N6 O3 Zn'
_chemical_formula_weight         526.672
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             2019-01-23
_audit_creation_method           SHELXL-2016/4
_audit_update_record             2019-01-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   18.6751(8)
_cell_length_b                   11.9733(5)
_cell_length_c                   21.1751(15)
_cell_volume                     4734.8(4)
_refine_ls_R_factor_all          0.046
_cod_data_source_file            nn9b10024_si_005.cif
_cod_data_source_block           cycloHHZnI
_cod_original_sg_symbol_Hall     -P_2n_2ab
_cod_original_formula_sum        'I Zn O3 N6 H22 C15'
_cod_database_code               4517393
Crystal Structure of 1-Ferrocenyl-3-(4'-nitrophenyl)-2-propen-1-one, C19H15FeNO3
Lindeman, Sergey V.; Bozak, Richard E.; Hicks, Ronald J.; Husebye, Steinar; Acta Chemica Scandinavica 51 (1997) 966–968; doi:10.3891/acta.chem.scand.51-0966

data_1557273
_publ_section_title
;
 Crystal Structure of 1-Ferrocenyl-3-(4'-nitrophenyl)-2-propen-1-one,
 C19H15FeNO3
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              966
_journal_page_last               968
_journal_paper_doi               10.3891/acta.chem.scand.51-0966
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C19 H15 Fe N O3'
_chemical_formula_weight         361.172
_chemical_name_common
;
1-Ferrocenyl-3-(4'-nitrophenyl)-2-propen-1-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                77.57(6)
_cell_angle_beta                 88.91(5)
_cell_angle_gamma                82.71(5)
_cell_formula_units_Z            2
_cell_length_a                   5.878(3)
_cell_length_b                   10.507(8)
_cell_length_c                   12.633(8)
_cell_volume                     755.7(9)
_diffrn_ambient_temperature      103
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.015
_exptl_crystal_density_diffrn    1.587
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2353
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1543
_cod_data_source_file            Acta-Chem-Scand-1997-51-966.cif
_cod_data_source_block           1
_cod_original_cell_volume        755.7(8)
_cod_database_code               1557273
Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Gonzales-Luque, Remedios; Hartshorn, Chris M.; Hartshorn, Michael P.; Merchan, Manuela; Robinson, Ward T.; Roos, Bjorn O.; Vallance, Claire; Wood, Bryan R.; Acta Chemica Scandinavica 51 (1997) 984–999; doi:10.3891/acta.chem.scand.51-0984

data_1557274
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of
 Trinitromethyl Attachment in the Photolysis of Benzofuran with
 Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              984
_journal_page_last               999
_journal_paper_doi               10.3891/acta.chem.scand.51-0984
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C8 H6 N2 O5'
_chemical_formula_weight         210.143
_chemical_name_common
;
r-2-t-3-Dinitro-2,3-dihydrobenzofuran
;
_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                 94.01
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   16.149(3)
_cell_length_b                   6.593(2)
_cell_length_c                   15.775(3)
_cell_volume                     1675.5(7)
_diffrn_ambient_temperature      153
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.142
_exptl_crystal_density_diffrn    1.666
_refine_ls_number_reflns         1225
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.081
_cod_data_source_file            Acta-Chem-Scand-1997-51-984-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557274
Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Gonzales-Luque, Remedios; Hartshorn, Chris M.; Hartshorn, Michael P.; Merchan, Manuela; Robinson, Ward T.; Roos, Bjorn O.; Vallance, Claire; Wood, Bryan R.; Acta Chemica Scandinavica 51 (1997) 984–999; doi:10.3891/acta.chem.scand.51-0984

data_1557275
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of
 Trinitromethyl Attachment in the Photolysis of Benzofuran with
 Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              984
_journal_page_last               999
_journal_paper_doi               10.3891/acta.chem.scand.51-0984
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C8 H5 N O3'
_chemical_formula_weight         163.13
_chemical_name_common
;
3-Nitrobenzofuran
;
_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                71.36(3)
_cell_angle_beta                 70.79(2)
_cell_angle_gamma                73.54(3)
_cell_formula_units_Z            2
_cell_length_a                   6.511(2)
_cell_length_b                   6.846(2)
_cell_length_c                   8.819(2)
_cell_volume                     344.70(18)
_diffrn_ambient_temperature      153
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.123
_exptl_crystal_density_diffrn    1.572
_refine_ls_number_reflns         1307
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.104
_cod_data_source_file            Acta-Chem-Scand-1997-51-984-2.cif
_cod_data_source_block           1
_cod_original_cell_volume        344.7(2)
_cod_database_code               1557275
Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Gonzales-Luque, Remedios; Hartshorn, Chris M.; Hartshorn, Michael P.; Merchan, Manuela; Robinson, Ward T.; Roos, Bjorn O.; Vallance, Claire; Wood, Bryan R.; Acta Chemica Scandinavica 51 (1997) 984–999; doi:10.3891/acta.chem.scand.51-0984

data_1557276
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of
 Trinitromethyl Attachment in the Photolysis of Benzofuran with
 Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              984
_journal_page_last               999
_journal_paper_doi               10.3891/acta.chem.scand.51-0984
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C9 H6 N2 O5'
_chemical_formula_weight         222.16
_chemical_name_common
;
Nitronic ester
;
_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                 101.20(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.809(1)
_cell_length_b                   5.355(1)
_cell_length_c                   17.100(2)
_cell_volume                     881.1(2)
_diffrn_ambient_temperature      153
_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    1.675
_refine_ls_number_reflns         1244
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.091
_cod_data_source_file            Acta-Chem-Scand-1997-51-984-3.cif
_cod_data_source_block           1
_cod_original_cell_volume        881.1(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557276
Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Gonzales-Luque, Remedios; Hartshorn, Chris M.; Hartshorn, Michael P.; Merchan, Manuela; Robinson, Ward T.; Roos, Bjorn O.; Vallance, Claire; Wood, Bryan R.; Acta Chemica Scandinavica 51 (1997) 984–999; doi:10.3891/acta.chem.scand.51-0984

data_1557277
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of
 Trinitromethyl Attachment in the Photolysis of Benzofuran with
 Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              984
_journal_page_last               999
_journal_paper_doi               10.3891/acta.chem.scand.51-0984
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C9 H5 N3 O7'
_chemical_formula_weight         267.16
_chemical_name_common
;
4-Trinitromethylbenzofuran
;
_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                92.71(1)
_cell_angle_beta                 92.25(1)
_cell_angle_gamma                104.11(1)
_cell_formula_units_Z            2
_cell_length_a                   7.474(1)
_cell_length_b                   7.612(1)
_cell_length_c                   9.658(1)
_cell_volume                     531.56(12)
_diffrn_ambient_temperature      168
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.148
_exptl_crystal_density_diffrn    1.669
_refine_ls_number_reflns         938
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_gt          0.054
_cod_data_source_file            Acta-Chem-Scand-1997-51-984-4.cif
_cod_data_source_block           1
_cod_database_code               1557277
Metal Organic Frameworks for Xenon Storage Applications
Elsaidi, Sameh K.; Ongari, Daniele; Mohamed, Mona H.; Xu, Wenqian; Motkuri, Radha Kishan; Haranczyk, Maciej; Thallapally, Praveen K.; ACS Materials Letters 2 (2020) 233–238; doi:10.1021/acsmaterialslett.9b00468

data_4517406
_publ_section_title
;
 Metal Organic Frameworks for Xenon Storage Applications
;
_journal_issue                   3
_journal_name_full               'ACS Materials Letters'
_journal_page_first              233
_journal_page_last               238
_journal_paper_doi               10.1021/acsmaterialslett.9b00468
_journal_volume                  2
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C17 H8 Cu2 O8'
_chemical_formula_weight         467.33
_chemical_name_common            'desolvated pcn12'
_chemical_name_mineral           none
_chemical_name_systematic        'desolvated pcn12'
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   33.014(4)
_cell_length_b                   33.014(4)
_cell_length_c                   22.911(3)
_cell_measurement_temperature    195
_cell_volume                     24971(5)
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      195
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Synchrotron mono-beam'
_diffrn_radiation_wavelength     0.45336
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_pd_proc_ls_prof_R_factor        0.0396
_pd_proc_ls_prof_wR_expected     0.0096
_pd_proc_ls_prof_wR_factor       0.0610
_refine_ls_goodness_of_fit_all   6.33
_refine_ls_R_Fsqd_factor         0.0528
_reflns_d_resolution_high        1.737
_reflns_d_resolution_low         33.014
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_total             1496
_cod_data_source_file            tz9b00468_si_001.cif
_cod_data_source_block           195K-Act
_cod_depositor_comments
;Adding full bibliography for 4517406.cif.

 Adding full bibliography for 4517406.cif.
;
_cod_original_cell_volume        24971(7)
_cod_original_sg_symbol_H-M      P4/mmm
_cod_database_code               4517406
Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical and Physical Pressure
Han, Yifeng; Zhu, Chuanhui; Peng, Yi; Li, Shufang; Wu, MeiXia; Zhao, Shuang; Deng, Zheng; Jin, Changqing; Du, Wei; Walker, David; Li, Man-Rong; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b05051

data_4003472
_publ_section_title
;
 Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical
 and Physical Pressure
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b05051
_journal_year                    2020
_chemical_formula_sum            'Fe0.09 Li0.82 Mn0.18 Nb0.91 O3'
_chemical_formula_weight         153.3
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.17589(5)
_cell_length_b                   5.17589(5)
_cell_length_c                   13.86668(14)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53
_cell_measurement_theta_min      1
_cell_volume                     321.716(5)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Shanghai Synchrotron Radiation Facility'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6900
_exptl_crystal_description       powder
_cod_data_source_file            cm9b05051_si_002.cif
_cod_data_source_block           LNOMFNO1
_cod_original_cell_volume        321.717(7)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'Li0.82 Mn0.18 Fe0.09 Nb0.91 O3 '
_cod_database_code               4003472
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
powder
;