LMucko/crystallography-open-database huggingface dataset:
Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
Sydnes, Leiv K.; Pettersen, Anita; Drablos, Finn; Romming, Christian; Acta Chemica Scandinavica 45 (1991) 902–913; doi:10.3891/acta.chem.scand.45-0902

data_1559532
_publ_section_title
;
 Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to
 the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              902
_journal_page_last               913
_journal_paper_doi               10.3891/acta.chem.scand.45-0902
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C10 H9 Br Cl2'
_chemical_formula_weight         279.99
_chemical_name_common
;
2-bromomethyl-1,1-dichloro-2-phenylcyclopropane
;
_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                   9.263(2)
_cell_length_b                   11.423(2)
_cell_length_c                   20.091(3)
_cell_volume                     2125.9(7)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.29
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             1104
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3048
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_gt          0.050
_cod_data_source_file            Acta-Chem-Scand-1991-45-902-3.cif
_cod_data_source_block           1
_cod_database_code               1559532
Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
Sydnes, Leiv K.; Pettersen, Anita; Drablos, Finn; Romming, Christian; Acta Chemica Scandinavica 45 (1991) 902–913; doi:10.3891/acta.chem.scand.45-0902

data_1559533
_publ_section_title
;
 Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to
 the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              902
_journal_page_last               913
_journal_paper_doi               10.3891/acta.chem.scand.45-0902
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C17 H13 Cl2 N O4'
_chemical_formula_weight         366.20
_chemical_name_common
;
2,2-dichloro-1-phenyl-cyclopropylmethyl 4-nitrobenzoate
;
_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                 97.22
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.210(1)
_cell_length_b                   28.886(9)
_cell_length_c                   9.022(3)
_cell_volume                     1605.6(8)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.42
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             736
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3324
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1991-45-902-4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
Beta angle not given in this paper for a monoclinic compound !!!
beta = 97.22 gives the volume 1605.6... so...
;
_cod_original_cell_volume        1605.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559533
Superconducting Cuprates and Related Oxides. III. Crystal Structure of NdSrBaCu2.88O6.8 and of Nd1.33Ca0.25Ba1.42Cu2.92O6.8
Christensen, A. Norlund; O-Reilly, K. P. J.; Acta Chemica Scandinavica 45 (1991) 958–960; doi:10.3891/acta.chem.scand.45-0958

data_1559536
_publ_section_title
;
 Superconducting Cuprates and Related Oxides. III. Crystal Structure of
 NdSrBaCu2.88O6.8 and of Nd1.33Ca0.25Ba1.42Cu2.92O6.8
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              958
_journal_page_last               960
_journal_paper_doi               10.3891/acta.chem.scand.45-0958
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Ba Cu2.88 Nd O6.8 Sr'
_chemical_formula_weight         660.997
_chemical_name_common
;
NdSrBaCu2.88O6.8
;
_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_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_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            1
_cell_length_a                   3.8579(1)
_cell_length_b                   3.8579(1)
_cell_length_c                   11.5952(2)
_cell_volume                     172.576(7)
_diffrn_ambient_temperature      30
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     1.5405
_exptl_absorpt_coefficient_mu    117.700
_exptl_crystal_density_diffrn    6.360
_exptl_crystal_F_000             292
_pd_proc_ls_prof_R_factor        0.059
_pd_proc_ls_prof_wR_expected     0.059
_pd_proc_ls_prof_wR_factor       0.079
_refine_ls_R_Fsqd_factor         0.093
_refine_ls_R_I_factor            0.091
_cod_data_source_file            Acta-Chem-Scand-1991-45-958-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        172.576(9)
_cod_database_code               1559536
Superconducting Cuprates and Related Oxides. III. Crystal Structure of NdSrBaCu2.88O6.8 and of Nd1.33Ca0.25Ba1.42Cu2.92O6.8
Christensen, A. Norlund; O-Reilly, K. P. J.; Acta Chemica Scandinavica 45 (1991) 958–960; doi:10.3891/acta.chem.scand.45-0958

data_1559537
_publ_section_title
;
 Superconducting Cuprates and Related Oxides. III. Crystal Structure of
 NdSrBaCu2.88O6.8 and of Nd1.33Ca0.25Ba1.42Cu2.92O6.8
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              958
_journal_page_last               960
_journal_paper_doi               10.3891/acta.chem.scand.45-0958
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Ba1.42 Ca0.25 Cu2.92 Nd1.33 O6.8'
_chemical_formula_weight         691.216
_chemical_name_common
;
Nd1.33Ca0.25Ba1.42Cu2.92O6.8
;
_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_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_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            1
_cell_length_a                   3.8639(2)
_cell_length_b                   3.8639(2)
_cell_length_c                   11.6009(5)
_cell_volume                     173.198(15)
_diffrn_ambient_temperature      35
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     1.5405
_exptl_absorpt_coefficient_mu    145.849
_exptl_crystal_density_diffrn    6.627
_exptl_crystal_F_000             303
_pd_proc_ls_prof_R_factor        0.077
_pd_proc_ls_prof_wR_expected     0.057
_pd_proc_ls_prof_wR_factor       0.103
_refine_ls_R_Fsqd_factor         0.183
_refine_ls_R_I_factor            0.138
_cod_data_source_file            Acta-Chem-Scand-1991-45-958-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        173.198(19)
_cod_database_code               1559537
Superconducting Cuprates and Related Oxides. III. Crystal Structure of NdSrBaCu2.88O6.8 and of Nd1.33Ca0.25Ba1.42Cu2.92O6.8
Christensen, A. Norlund; O-Reilly, K. P. J.; Acta Chemica Scandinavica 45 (1991) 958–960; doi:10.3891/acta.chem.scand.45-0958

data_1559538
_publ_section_title
;
 Superconducting Cuprates and Related Oxides. III. Crystal Structure of
 NdSrBaCu2.88O6.8 and of Nd1.33Ca0.25Ba1.42Cu2.92O6.8
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              958
_journal_page_last               960
_journal_paper_doi               10.3891/acta.chem.scand.45-0958
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Ba2 Cu2.9 Ho O6.85'
_chemical_formula_weight         733.464
_chemical_name_common
;
HoBa2 Cu2.90O6.85
;
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   3.8273(1)
_cell_length_b                   3.8763(2)
_cell_length_c                   11.6281(7)
_cell_volume                     172.512(14)
_diffrn_ambient_temperature      30
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     1.5405
_exptl_absorpt_coefficient_mu    115.711
_exptl_crystal_density_diffrn    7.060
_exptl_crystal_F_000             318
_pd_proc_ls_prof_R_factor        0.088
_pd_proc_ls_prof_wR_expected     0.056
_pd_proc_ls_prof_wR_factor       0.122
_refine_ls_R_I_factor            0.206
_cod_data_source_file            Acta-Chem-Scand-1991-45-958-3.cif
_cod_data_source_block           1
_cod_database_code               1559538
The Crystal Structure of NaV(SO4)2
Fehrmann, Rasmus; Boghosian, Soghomon; Papatheodorou, George N.; Nielsen, Kurt; Berg, Rolf Willestofte; Bjerrum, Niels Janniksen; Acta Chemica Scandinavica 45 (1991) 961–964; doi:10.3891/acta.chem.scand.45-0961

data_1559539
_publ_section_title
;
 The Crystal Structure of NaV(SO4)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              961
_journal_page_last               964
_journal_paper_doi               10.3891/acta.chem.scand.45-0961
_journal_volume                  45
_journal_year                    1991
_chemical_formula_moiety         'O8 S2 V, Na'
_chemical_formula_sum            'Na O8 S2 V'
_chemical_formula_weight         266.055
_chemical_name_common
;
NaV(SO4)2
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.87(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.020(1)
_cell_length_b                   5.160(1)
_cell_length_c                   7.135(2)
_cell_volume                     295.11(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.766
_exptl_crystal_density_diffrn    2.99
_exptl_crystal_F_000             260
_refine_ls_number_parameters     36
_refine_ls_number_reflns         830
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_gt          0.0312
_cod_data_source_file            Acta-Chem-Scand-1991-45-961.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1559539
Structural and Thermal Studies of Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)cerium(IV)
Leskela, Markku; Sillanpaa, Reijo; Niinisto, Lauri; Tiitta, Marja; Acta Chemica Scandinavica 45 (1991) 1006–1011; doi:10.3891/acta.chem.scand.45-1006

data_1559540
_publ_section_title
;
 Structural and Thermal Studies of
 Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)cerium(IV)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1006
_journal_page_last               1011
_journal_paper_doi               10.3891/acta.chem.scand.45-1006
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C44 H76 Ce O8'
_chemical_formula_weight         873.18
_chemical_name_common
;
Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)cerium(IV)
;
_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                 91.89(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.40(1)
_cell_length_b                   21.37(2)
_cell_length_c                   37.89(1)
_cell_volume                     10035(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.962
_exptl_crystal_density_diffrn    1.166
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7644
_refine_ls_R_factor_gt           0.096
_refine_ls_wR_factor_gt          0.105
_cod_data_source_file            Acta-Chem-Scand-1991-45-1006.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C88 H152 Ce2 O16'
_cod_original_formula_weight         1746.36
_cod_original_formula_units_Z            4
_cod_original_cell_volume        10036(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559540
Synthesis and Magnetic Susceptibility of Novel Types of Bimetallic, Octanuclear, Cubane-Structured Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and Chromium(III)/Cobalt(III). Crystal Structure of {[MoO4Cr(bispictn)]4}(ClO4)4.3H2O
Glerup, Jørgen; Hazell, Alan; Michelsen, Kirsten; Acta Chemica Scandinavica 45 (1991) 1025–1031; doi:10.3891/acta.chem.scand.45-1025

data_1559542
_publ_section_title
;
 Synthesis and Magnetic Susceptibility of Novel Types of Bimetallic,
 Octanuclear, Cubane-Structured Complex Ions Containing
 Molybdenum(VI)/Tungsten(VI) and Chromium(III)/Cobalt(III). Crystal
 Structure of {[MoO4Cr(bispictn)]4}(ClO4)4.3H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1025
_journal_page_last               1031
_journal_paper_doi               10.3891/acta.chem.scand.45-1025
_journal_volume                  45
_journal_year                    1991
_chemical_formula_moiety         'C60 H80 Cr4 Mo4 N16 O16, 4(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C60 H86 Cl4 Cr4 Mo4 N16 O35'
_chemical_formula_weight         2324.9
_chemical_name_common
;
{[MoO4Cr(bispictn)]4}(ClO4)4.3H2O
;
_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                104.03(3)
_cell_angle_beta                 99.58(3)
_cell_angle_gamma                112.50(2)
_cell_formula_units_Z            2
_cell_length_a                   14.572(9)
_cell_length_b                   17.847(11)
_cell_length_c                   19.548(11)
_cell_volume                     4362(5)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.222
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             2248
_refine_ls_goodness_of_fit_ref   2.58
_refine_ls_number_parameters     534
_refine_ls_number_reflns         3631
_refine_ls_R_factor_gt           0.098
_refine_ls_wR_factor_gt          0.110
_cod_data_source_file            Acta-Chem-Scand-1991-45-1025.cif
_cod_data_source_block           1
_cod_database_code               1559542
Conformation of 1,3,7,9,13,15,19,21-octaazaquinquecyclo [19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
Dale, Johannes; Romming, Christian; Sigvartsen, Turid; Acta Chemica Scandinavica 45 (1991) 1071–1075; doi:10.3891/acta.chem.scand.45-1071

data_1559543
_publ_section_title
;
 Conformation of 1,3,7,9,13,15,19,21-octaazaquinquecyclo
 [19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1071
_journal_page_last               1075
_journal_paper_doi               10.3891/acta.chem.scand.45-1071
_journal_volume                  45
_journal_year                    1991
_chemical_formula_moiety         'C20 H32 N8, 2(C H2 Cl2), 8(H)'
_chemical_formula_sum            'C22 H44 Cl4 N8'
_chemical_formula_weight         562.46
_chemical_name_common
;
1,3,7,9,13,15,19,21-octaazaquinquecyclo
[19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
;
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.577(2)
_cell_length_b                   17.419(4)
_cell_length_c                   31.889(9)
_cell_volume                     5875(2)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.429
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2400
_refine_ls_goodness_of_fit_ref   1.60
_refine_ls_number_parameters     125
_refine_ls_number_reflns         766
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_gt          0.040
_cod_data_source_file            Acta-Chem-Scand-1991-45-1071.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Something wrong about C5 H51 H52 ?
;
_cod_original_cell_volume        5875.4(19)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C22 H44 N8 Cl4'
_cod_database_code               1559543
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013475

data_2108696
_publ_section_title
;
 Ca-doped rare earth perovskite materials for tailored exsolution of metal
 nanoparticles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_paper_doi               10.1107/S2052520620013475
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'La0.88 Ca0.12 Fe O3'
_chemical_formula_sum            'Ca0.12 Fe La0.88 O3'
_chemical_formula_weight         230.89
_chemical_name_common            'Lanthanum calcium ferrite'
_chemical_name_systematic        'Lanthanum calcium iron oxide'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 89.747645
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   7.860187
_cell_length_b                   7.839117
_cell_length_c                   7.860187
_cell_measurement_temperature    0.0
_cell_volume                     484.316
_cod_data_source_file            je5034sup1.cif
_cod_data_source_block           La0.9_DFT
_cod_original_cell_volume        484.3158
_cod_original_formula_sum        'La0.88 Ca0.12 Fe O3'
_cod_database_code               2108696
_refine_date                     '29- 6-2020'
_refine_method                   'generated from Wien2k code'
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013475

data_2108697
_publ_section_title
;
 Ca-doped rare earth perovskite materials for tailored exsolution of metal
 nanoparticles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_paper_doi               10.1107/S2052520620013475
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'La0.5 Ca0.5 Fe O3'
_chemical_formula_sum            'Ca0.5 Fe La0.5 O3'
_chemical_formula_weight         193.34
_chemical_name_common            'Lanthanum calcium ferrite'
_chemical_name_systematic        'Lanthanum calcium iron oxide'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.570218
_cell_length_b                   7.839117
_cell_length_c                   5.545738
_cell_measurement_temperature    0.0
_cell_volume                     242.158
_cod_data_source_file            je5034sup1.cif
_cod_data_source_block           La0.6_DFT
_cod_original_cell_volume        242.1579
_cod_original_formula_sum        'La0.5 Ca0.5 Fe O3'
_cod_database_code               2108697
_refine_date                     '29- 6-2020'
_refine_method                   'generated from Wien2k code'