LMucko/crystallography-open-database huggingface dataset:
Crystal structure of a (III/IV) chromium mixed valence potassium diarsenate: KCr~(2/3)~□~(1/3)~As~2~O~7~
Habib Boughzala; To be published in Acta Cryst. Section E  () –; doi:

data_3000013
_publ_section_title
;

 Crystal structure of a (III/IV) chromium mixed valence potassium

 diarsenate: KCr~(2/3)~\\square~(1/3)~As~2~O~7~

;
_journal_name_full               'To be published in Acta Cryst. Section E'
_chemical_formula_sum            'As4 Cr1.34 K2 O14'
_chemical_name_systematic        ChromiumPotassiumdiarsenate
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.57(2)
_cell_angle_beta                 104.45(3)
_cell_angle_gamma                103.08(4)
_cell_length_a                   6.243(3)
_cell_length_b                   6.349(3)
_cell_length_c                   8.153(4)
_cell_measurement_temperature    293(2)
_cell_volume                     299.8(3)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0597
_cod_database_code               3000013
_cod_hold_until_date             2013-12-24
Crystal structure of a (III/IV) chromium mixed valence cesium tris(arsenate): Cs~3~(CrO)~4~(AsO~4~)~3~
Habib Boughzala; To be published in Acta Cryst. Section E  () –; doi:

data_3000014
_publ_section_title
;

 Crystal structure of a (III/IV) chromium mixed valence cesium

 tris(arsenate): Cs~3~(CrO)~4~(AsO~4~)~3~

;
_journal_name_full               'To be published in Acta Cryst. Section E'
_chemical_formula_sum            'As3 Cr4 Cs3 O16'
_chemical_name_systematic
'Tricesium Tetraoxotetrachromium Tris(arsenate)'
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.794(3)
_cell_length_b                   7.794(3)
_cell_length_c                   7.794(3)
_cell_measurement_temperature    293(2)
_cell_volume                     473.5(3)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1360
_cod_database_code               3000014
_cod_hold_until_date             2013-12-25
Garnet type (K/Li)~3~Cr~2~(AsO~4~)~3~ solid solution
Habib Boughzala; To be published in Acta Cryst. Section E  () –; doi:

data_3000015
_publ_section_title
;

 Garnet type (K/Li)~3~Cr~2~(AsO~4~)~3~ solid solution

;
_journal_name_full               'To be published in Acta Cryst. Section E'
_chemical_formula_sum            'As3 Cr2 K1.23 Li1.77 O12'
_chemical_name_systematic
; 

 lithium and potassium dichromium tris(arsenate)

 

;
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   12.078(4)
_cell_length_b                   12.078(4)
_cell_length_c                   12.078(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1761.9(10)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0570
_cod_database_code               3000015
_cod_hold_until_date             2013-12-26
Crystal structure and Optical Properties of a Noncentrosymmetric Borate RbSr4(BO3)3
xiamingjun; Li; R.K.; To be published in J.Solid State Chem  () –; doi:

data_3000016
_publ_section_title
;
 Crystal structure and Optical Properties of a Noncentrosymmetric Borate
 RbSr4(BO3)3
;
_journal_name_full               'To be published in J.Solid State Chem'
_chemical_formula_sum            'B3 O9 Rb Sr4'
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   11.128(10)
_cell_length_b                   12.155(15)
_cell_length_c                   6.952(7)
_cell_measurement_temperature    298(2)
_cell_volume                     940.3(17)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1497
_cod_database_code               3000016
_cod_hold_until_date             2012-10-18
Takashi Honda; To be published in Journal of the Physical Society of Japan  () –; doi:

data_3000017
_publ_section_title
;
 
;
_journal_name_full
'To be published in Journal of the Physical Society of Japan'
_chemical_formula_sum            'Co2 Fe36 O60 Sr4'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_length_a                   5.873(2)
_cell_length_b                   5.873(2)
_cell_length_c                   112.610(2)
_cell_measurement_temperature    300.1
_cell_volume                     3363.8(16)
_diffrn_radiation_type           'Synchrotron Radiation'
_diffrn_radiation_wavelength     0.68820
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0806
_cod_database_code               3000017
_cod_hold_until_date             2013-06-13
Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate.
Braun, Doris E.; Bhardwaj, Rajni M.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Griesser, Ulrich J.; Tocher, Derek A.; Price, Sarah L.; Crystal growth & design 13 (2013) 4071–4083; doi:10.1021/cg4009015

data_4508227
_publ_section_title
;
 Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic
 Relationship between Pyrogallol and Its Tetarto-Hydrate.
;
_journal_issue                   9
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              4071
_journal_page_last               4083
_journal_paper_doi               10.1021/cg4009015
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         '4(C6 H6 O3), H2 O'
_chemical_formula_sum            'C24 H26 O13'
_chemical_formula_weight         522.45
_chemical_name_common            pyrogallol_tetartohydrate
_chemical_name_systematic
; 
 1,2,3-trihydroxybenzene
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6058(6)
_cell_length_b                   24.6058(6)
_cell_length_c                   3.8524(3)
_cell_measurement_temperature    298(2)
_cell_measurement_wavelength     1.54056
_cell_volume                     2332.4(2)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_preparation
; 
to be added Pyragallol tetrato hydrate crystals were obtained by cooling 
crystallisation from ethanol
the powder produced was loaded in a 1.0 mm borosilicate glass capillary,
mounted on Bruker AXS D8 X-ray powder diffractometer equipped with 
primary monochromator (CuKa1, l = 1.54056A) and a 
Lynxeye position sensitive detector. Collection was made at room temperature.   
;
_pd_proc_ls_prof_R_factor        0.050
_pd_proc_ls_prof_wR_expected     0.018
_pd_proc_ls_prof_wR_factor       0.055
_refine_ls_goodness_of_fit_all   3.05
_cod_data_source_file            cg4009015_si_003.cif
_cod_data_source_block           Pyrogallol_tetarto_hydrate_powder_structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2332.4(3)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4508227
Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
Barpanda, Prabeer; Liu, Guandong; Ling, Chris D.; Tamaru, Mao; Avdeev, Maxim; Chung, Sai-Cheong; Yamada, Yuki; Yamada, Atsuo; Chemistry of Materials 25 (2013) 3480–; doi:10.1021/cm401657c

data_4001802
_publ_section_title
;
 Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3480
_journal_paper_doi               10.1021/cm401657c
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Fe2 Na4 O14 P4'
_chemical_formula_weight         551.54
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.8468(4)
_cell_angle_beta                 86.2397(5)
_cell_angle_gamma                73.1333(5)
_cell_formula_units_Z            2
_cell_length_a                   6.44903(5)
_cell_length_b                   9.48247(8)
_cell_length_c                   10.99331(8)
_cell_volume                     581.050(8)
_pd_block_id                     2013-05-22T11:25|NA2FEP2O7_phase1|Max_Avdeev||
_pd_phase_name                   ICSD91108
_cod_data_source_file            cm401657c_si_002.cif
_cod_data_source_block           NA2FEP2O7_phase_1
_cod_original_formula_sum        'Fe2 Na4.00 O14 P4'
_cod_database_code               4001802
Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
Barpanda, Prabeer; Liu, Guandong; Ling, Chris D.; Tamaru, Mao; Avdeev, Maxim; Chung, Sai-Cheong; Yamada, Yuki; Yamada, Atsuo; Chemistry of Materials 25 (2013) 3480–; doi:10.1021/cm401657c

data_4001803
_publ_section_title
;
 Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3480
_journal_paper_doi               10.1021/cm401657c
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Fe4 Na4 O28 P8'
_chemical_formula_weight         1011.11
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                62.6109(6)
_cell_angle_beta                 83.2900(7)
_cell_angle_gamma                72.2418(7)
_cell_formula_units_Z            1
_cell_length_a                   6.3297(13)
_cell_length_b                   9.4646(19)
_cell_length_c                   11.1000(23)
_cell_volume                     562.1(2)
_pd_block_id                     2013-07-11T18:29|NAFEP2O7_phase1|Chris_Ling||
_pd_phase_name
'from /Users/Chris/Dropbox/Desktop_files/CM_Na2FeP2O7/Synchrotron/N'
_cod_data_source_file            cm401657c_si_003.cif
_cod_data_source_block           NAFEP2O7_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (145
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (265 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        562.09(30)
_cod_original_formula_sum        'Fe4 Na4.00 O28 P8'
_cod_database_code               4001803
Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
Barpanda, Prabeer; Liu, Guandong; Ling, Chris D.; Tamaru, Mao; Avdeev, Maxim; Chung, Sai-Cheong; Yamada, Yuki; Yamada, Atsuo; Chemistry of Materials 25 (2013) 3480–; doi:10.1021/cm401657c

data_4001804
_publ_section_title
;
 Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3480
_journal_paper_doi               10.1021/cm401657c
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Fe Na O4 P'
_chemical_formula_weight         173.81
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.9903(8)
_cell_length_b                   6.8681(6)
_cell_length_c                   5.0441(5)
_cell_volume                     311.45(5)
_pd_block_id                     2013-07-11T18:29|NAFEP2O7_phase2|Chris_Ling||
_pd_phase_name                   na2fep2o7.exp
_cod_data_source_file            cm401657c_si_003.cif
_cod_data_source_block           NAFEP2O7_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (53
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (67 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        311.456(32)
_cod_database_code               4001804
Stereochemistry Rules: A Single Stereocenter Changes the Conformation of a Cyclic Tetrapeptide
Li, Fee; Bravo-Rodriguez, Kenny; Fernandez-Oliva, Miguel; Ramirez-Anguita, Juan M.; Merz, Klaus; Winter, Manuela; Lehmann, Christian W.; Sander, Wolfram; Sanchez-Garcia, Elsa; The Journal of Physical Chemistry B 117 (2013) 10785–; doi:10.1021/jp406497r

data_1512263
_publ_section_title
;
 Stereochemistry Rules: A Single Stereocenter Changes the Conformation of
 a Cyclic Tetrapeptide
;
_journal_issue                   37
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              10785
_journal_paper_doi               10.1021/jp406497r
_journal_volume                  117
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_compound_source        hexane,aceticacid
_chemical_formula_moiety         'C23 H28 N4 O7 S2'
_chemical_formula_sum            'C23 H38 N4 O7 S2'
_chemical_formula_weight         546.69
_space_group_crystal_system      orthorhombic
_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'
_audit_block_code                Sanchez/Feeli
_audit_creation_date             2013-04-24
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1483(11)
_cell_length_b                   18.7091(12)
_cell_length_c                   18.8204(12)
_cell_measurement_reflns_used    2540
_cell_volume                     5686.0(6)
_cod_data_source_file            jp406497r_si_003.cif
_cod_data_source_block           8263sadabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               1512263
_shelxl_version_number           2013-3
Discovery of a superhard iron tetraboride superconductor
Gou, Huiyang; Dubrovinskaia, Natalia; Bykova, Elena; Tsirlin, Alexander A.; Kasinathan, Deepa; Schelle, Walter; Richter, Asta; Merlini, Marco; Hanfland, Michael; Abakumov, Artem M.; Batuk, Dmitry; van Tendeloo, Gustaaf; Nakajima, Yoichi; Kolmogorov, Aleksey N.; Dubrovinsky, Leonid; Physical Review Letters 111 (2013) –; doi:10.1103/physrevlett.111.157002

data_1512396
_publ_section_title
;
 Discovery of a superhard iron tetraboride superconductor
;
_journal_issue                   15
_journal_name_full               'Physical Review Letters'
_journal_paper_doi               10.1103/physrevlett.111.157002
_journal_volume                  111
_journal_year                    2013
_chemical_formula_structural     FeB4
_chemical_formula_sum            'B4 Fe'
_chemical_name_systematic        'Iron tetraborate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_cell_angle_alpha                90.
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5786(3)
_cell_length_b                   5.2981(3)
_cell_length_c                   2.9991(2)
_cell_volume                     72.752(8)
_journal_article_reference       157002
_journal_pages_number            5
_cod_data_source_file            FeB4_Pnnm_DC246.cif
_cod_data_source_block           FeB4_chateigner_1512121
_cod_depositor_comments
;
 Changing the space group operation list to match that of the 'P n n m' space
 group instead of the 'I 1 2/a 1' space group after consulting the original
 publication. Related space group information was changed accordingly.

 Antanas Vaitkus,
 2018-08-01
;
_cod_original_formula_sum        'Fe1 B4'
_cod_database_code               1512396
The aluminoarsenate Na~1.66~K~1.34~Al~3~(AsO~4~)~4~
Alem Bouhassine; Habib Boughzala; To be published in Acta Cryst. Section E  () –; doi:

data_3000025
_publ_section_title
;

 The aluminoarsenate Na~1.66~K~1.34~Al~3~(AsO~4~)~4~

;
_journal_name_full               'To be published in Acta Cryst. Section E'
_chemical_formula_sum            'Al3 As4 K1.34 Na1.66 O16'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   10.493(1)
_cell_length_b                   20.395(4)
_cell_length_c                   6.335(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1355.7(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1116
_cod_database_code               3000025
_cod_hold_until_date             2014-03-19
New arsenate (V) Na~1.65~Cs~1.35~Cr~3~(AsO~4~)~4~
Alem Bouhassine; Habib Boughzala; To be published in Acta Cryst. Section E  () –; doi:

data_3000026
_publ_section_title
;

 New arsenate (V) Na~1.65~Cs~1.35~Cr~3~(AsO~4~)~4~

;
_journal_name_full               'To be published in Acta Cryst. Section E'
_chemical_formula_sum            'As4 Cr3 Cs1.35 Na1.65 O16'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   10.718(3)
_cell_length_b                   21.892(4)
_cell_length_c                   6.473(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1518.8(7)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1036
_cod_database_code               3000026
_cod_hold_until_date             2014-03-19
Neutron diffraction study of Sr2Mn2O5
Takanori Mori; Kazuko Inoue; Naoki Kamegashira; Yasuo Yamaguchi; Kenji Ohoyama; Journal of Alloys and Compounds 296 (2000) 92–97; doi:10.1016/S0925-8388(99)00521-6

data_1512485
_publ_section_title
;
 Neutron diffraction study of Sr2Mn2O5
;
_journal_issue                   1--2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              92
_journal_page_last               97
_journal_paper_doi               10.1016/S0925-8388(99)00521-6
_journal_volume                  296
_journal_year                    2000
_chemical_formula_sum            'Mn2 O5 Sr2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5307(4)
_cell_length_b                   10.7829(8)
_cell_length_c                   3.8145(3)
_computing_structure_refinement  'RIETAN (1985)'
_diffrn_ambient_temperature      425
_diffrn_detector                 'multidetector Hermes diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
;
 T1-3 port of research reactor JRR-3M of the Japan Atomic Energy
 Research Institute (JAERI)
;
_diffrn_radiation_wavelength     1.8196
_exptl_crystal_thermal_history
;
 Adequate amounts of SrCO3 and Mn2O3 were first mixed and heated at
 1273 K in air in order to ensure decarbonation, and then heated at
 1523 K in air.

 The resulting product was heated in flow of a mixing gas of 0.1%H2+Ar
 at 1373 K and quenched to the ice point.
;
_pd_proc_ls_prof_R_factor        0.0560
_pd_proc_ls_prof_wR_factor       0.0745
_cod_data_source_file            2000_Mori_JAC296_92.cif
_cod_data_source_block           425K
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               1512485