LMucko/crystallography-open-database huggingface dataset:
Synthesis and Lithium Fast-Ion Conductivity of a New Complex Hydride Li3(NH2)2I with Double-Layered Structure
Matsuo, Motoaki; Sato, Toyoto; Miura, Yohei; Oguchi, Hiroyuki; Zhou, Yu; Maekawa, Hideki; Takamura, Hitoshi; Orimo, Shin-ichi; Chemistry of Materials 22 (2010) 2702–; doi:10.1021/cm1006857

data_4000879
_publ_section_title
;
 Synthesis and Lithium Fast-Ion Conductivity of a New Complex Hydride
 Li3(NH2)2I with Double-Layered Structure
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2702
_journal_paper_doi               10.1021/cm1006857
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'Li3 N2 H4 I'
_chemical_formula_sum            'H4 I Li3 N2'
_chemical_formula_weight         179.78
_chemical_name_systematic        ' ?'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_update_record
;
2010-03-03 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            4
_cell_length_a                   7.09109(5)
_cell_length_b                   7.09109
_cell_length_c                   11.50958(10)
_cell_measurement_temperature    300
_cell_volume                     501.206(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  x-ray
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.800562(2)
_exptl_crystal_density_diffrn    2.382
_pd_meas_2theta_range_max        75.00
_pd_meas_2theta_range_min        2.00
_pd_phase_name                   Li3(NH2)I
_pd_proc_ls_prof_R_factor        0.0469
_pd_proc_ls_prof_wR_factor       0.0641
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   2.04
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     13
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cm1006857_si_002.cif
_cod_data_source_block           LI3N2H4I
_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 (66
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 (160 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        501.206(8)
_cod_database_code               4000879
Structural and Mechanistic Studies of the Dehydration of MoO2PO3OH·H2O and the In situ Identification of Two New Molybdenum Phosphates
Lister, Sarah E.; Rixom, Victoria J.; Evans, John S. O.; Chemistry of Materials 22 (2010) 5279–; doi:10.1021/cm101429u

data_4000897
_publ_section_title
;
 Structural and Mechanistic Studies of the Dehydration of
 MoO2PO3OH&#x00B7;H2O and the In situ Identification of Two New Molybdenum
 Phosphates
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5279
_journal_paper_doi               10.1021/cm101429u
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'Mo O5 P'
_chemical_formula_sum            'Mo O5 P'
_chemical_formula_weight         206.91
_chemical_name_common            beta_MoOPO4
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.3456(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.40430(31)
_cell_length_b                   7.21277(26)
_cell_length_c                   7.28756(31)
_cell_measurement_temperature    300
_cell_volume                     342.53(2)
_diffrn_ambient_temperature      300
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_cod_data_source_file            cm101429u_si_002.cif
_cod_data_source_block           block
_cod_original_cell_volume        342.531(25)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4000897
Structural and Mechanistic Studies of the Dehydration of MoO2PO3OH·H2O and the In situ Identification of Two New Molybdenum Phosphates
Lister, Sarah E.; Rixom, Victoria J.; Evans, John S. O.; Chemistry of Materials 22 (2010) 5279–; doi:10.1021/cm101429u

data_4000898
_publ_section_title
;
 Structural and Mechanistic Studies of the Dehydration of
 MoO2PO3OH&#x00B7;H2O and the In situ Identification of Two New Molybdenum
 Phosphates
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5279
_journal_paper_doi               10.1021/cm101429u
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'Mo2 O11 P2'
_chemical_formula_sum            'Mo2 O11 P2'
_chemical_formula_weight         429.82
_chemical_name_common            delta-(MoO2)2P2O7
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2213(11)
_cell_length_b                   3.89355(27)
_cell_length_c                   6.27724(43)
_cell_measurement_temperature    300
_cell_volume                     396.46(5)
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35285(8)
_cod_data_source_file            cm101429u_si_002.cif
_cod_data_source_block           block
_cod_original_cell_volume        396.460(47)
_cod_original_sg_symbol_H-M      C2221
_cod_database_code               4000898
Structural and Mechanistic Studies of the Dehydration of MoO2PO3OH·H2O and the In situ Identification of Two New Molybdenum Phosphates
Lister, Sarah E.; Rixom, Victoria J.; Evans, John S. O.; Chemistry of Materials 22 (2010) 5279–; doi:10.1021/cm101429u

data_4000899
_publ_section_title
;
 Structural and Mechanistic Studies of the Dehydration of
 MoO2PO3OH&#x00B7;H2O and the In situ Identification of Two New Molybdenum
 Phosphates
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5279
_journal_paper_doi               10.1021/cm101429u
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'Li2 Mo2 O11 P2'
_chemical_formula_sum            'Li2 Mo2 O11 P2'
_chemical_formula_weight         443.7
_chemical_name_common            Li2Mo2P2O11
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3171(38)
_cell_length_b                   3.73005(78)
_cell_length_c                   6.4173(12)
_cell_measurement_temperature    300
_cell_volume                     414.52(15)
_diffrn_ambient_temperature      300
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_refine_ls_goodness_of_fit_all   1.281
_refine_ls_R_factor_all          6.503
_cod_data_source_file            cm101429u_si_002.cif
_cod_data_source_block           block
_cod_original_sg_symbol_H-M      C2221
_cod_database_code               4000899
High-Pressure Synthesis, Structure, and Electrical Property of Iodine-Filled Skutterudite I0.9Rh4Sb12—First Anion-Filled Skutterudite
Fukuoka, Hiroshi; Yamanaka, Shoji; Chemistry of Materials 22 (2010) 47–; doi:10.1021/cm901594q

data_4000928
_publ_section_title
;
 High-Pressure Synthesis, Structure, and Electrical Property of
 Iodine-Filled Skutterudite I0.9Rh4Sb12---First Anion-Filled Skutterudite
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              47
_journal_paper_doi               10.1021/cm901594q
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'I0.9 Rh4 Sb12'
_chemical_formula_weight         1986.93
_chemical_name_common            'Iodine-filled skutterudite'
_chemical_name_systematic
; 
 Iodine rhodium antimonide 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_audit_creation_method           Rietan2000
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.29997(6)
_cell_length_b                   9.29997(6)
_cell_length_c                   9.29997(6)
_cell_measurement_temperature    296(2)
_cell_volume                     804.349(9)
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Vantec-1 PSD'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_source_current           40.00
_diffrn_source_voltage           35.00
_exptl_crystal_density_diffrn    8.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        120.426
_pd_meas_2theta_range_min        18.000
_pd_meas_number_of_points        3823
_pd_proc_ls_prof_wR_expected     0.053
_pd_proc_ls_prof_wR_factor       0.074
_refine_ls_goodness_of_fit_all   1.3955
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cm901594q_si_001.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        804.35(1)
_cod_database_code               4000928
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9
Ling, Chris D.; Avdeev, Maxim; Kharton, Vladislav V.; Yaremchenko, Aleksey A.; Macquart, René B.; Hoelzel, Markus; Chemistry of Materials 22 (2010) 532–; doi:10.1021/cm903170t

data_4000947
_publ_section_title
;
 Structures, Phase Transitions, Hydration, and Ionic Conductivity of
 Ba4Ta2O9
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              532
_journal_paper_doi               10.1021/cm903170t
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Ba6 O13.5 Ta3'
_chemical_formula_weight         1582.81
_chemical_name_systematic        ' ?'
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   10.26904(33)
_cell_length_b                   10.26904
_cell_length_c                   8.4729(4)
_cell_volume                     773.79(4)
_pd_block_id
2009-08-27T22:46|A_BA4TA2O9_RT_phase1|Chris_Ling||
_pd_phase_name
'from /Users/Chris/Desktop/a_Ba4Ta2O9/BA4TA2O9.EXP'
_cod_data_source_file            cm903170t_si_001.cif
_cod_data_source_block           A_BA4TA2O9_RT_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 (102
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 (799 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        773.79(7)
_cod_original_formula_sum        'Ba6 O13.50 Ta3.00'
_cod_database_code               4000947
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9
Ling, Chris D.; Avdeev, Maxim; Kharton, Vladislav V.; Yaremchenko, Aleksey A.; Macquart, René B.; Hoelzel, Markus; Chemistry of Materials 22 (2010) 532–; doi:10.1021/cm903170t

data_4000948
_publ_section_title
;
 Structures, Phase Transitions, Hydration, and Ionic Conductivity of
 Ba4Ta2O9
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              532
_journal_paper_doi               10.1021/cm903170t
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            Nb
_chemical_formula_weight         92.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.30121(10)
_cell_length_b                   3.30121
_cell_length_c                   3.30121
_cell_volume                     35.9765(11)
_pd_block_id
2009-08-27T22:46|A_BA4TA2O9_RT_phase2|Chris_Ling||
_pd_phase_name
'from /Users/Chris/Desktop/a_Ba4Ta2O9/A-BA4NB2O9_1273K.EXP'
_cod_data_source_file            cm903170t_si_001.cif
_cod_data_source_block           A_BA4TA2O9_RT_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 (14
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 (28 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        35.9770(30)
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               4000948
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9
Ling, Chris D.; Avdeev, Maxim; Kharton, Vladislav V.; Yaremchenko, Aleksey A.; Macquart, René B.; Hoelzel, Markus; Chemistry of Materials 22 (2010) 532–; doi:10.1021/cm903170t

data_4000949
_publ_section_title
;
 Structures, Phase Transitions, Hydration, and Ionic Conductivity of
 Ba4Ta2O9
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              532
_journal_paper_doi               10.1021/cm903170t
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Ba4 O9 Ta2'
_chemical_formula_weight         1055.21
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   6.18852(23)
_cell_length_b                   6.18852
_cell_length_c                   16.1277(9)
_cell_volume                     534.91(4)
_pd_block_id
2009-08-28T00:09|G_BA4TA2O9_1270K_phase1|Chris_Ling||
_pd_phase_name
'from /Users/Chris/Desktop/g-Ba4Ta2O9_1000K/G-BA4TA2O9 RT P63m.EXP'
_cod_data_source_file            cm903170t_si_002.cif
_cod_data_source_block           G_BA4TA2O9_1270K_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 (83
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 (399 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        534.91(6)
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4000949
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9
Ling, Chris D.; Avdeev, Maxim; Kharton, Vladislav V.; Yaremchenko, Aleksey A.; Macquart, René B.; Hoelzel, Markus; Chemistry of Materials 22 (2010) 532–; doi:10.1021/cm903170t

data_4000950
_publ_section_title
;
 Structures, Phase Transitions, Hydration, and Ionic Conductivity of
 Ba4Ta2O9
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              532
_journal_paper_doi               10.1021/cm903170t
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            Nb
_chemical_formula_weight         92.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.33611(10)
_cell_length_b                   3.33611
_cell_length_c                   3.33611
_cell_volume                     37.1297(11)
_pd_block_id
2009-08-28T00:09|G_BA4TA2O9_1270K_phase2|Chris_Ling||
_pd_phase_name
'from /Users/Chris/Desktop/g-Ba4Ta2O9_1000K/g-Ba4Ta2O9_400C FINAL.E'
_cod_data_source_file            cm903170t_si_002.cif
_cod_data_source_block           G_BA4TA2O9_1270K_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 (14
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 (28 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        37.1300(30)
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               4000950
Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9
Ling, Chris D.; Avdeev, Maxim; Kharton, Vladislav V.; Yaremchenko, Aleksey A.; Macquart, René B.; Hoelzel, Markus; Chemistry of Materials 22 (2010) 532–; doi:10.1021/cm903170t

data_4000951
_publ_section_title
;
 Structures, Phase Transitions, Hydration, and Ionic Conductivity of
 Ba4Ta2O9
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              532
_journal_paper_doi               10.1021/cm903170t
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Ba4 O9 Ta2'
_chemical_formula_weight         1055.21
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.3324(29)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.1106(4)
_cell_length_b                   16.1109(8)
_cell_length_c                   12.2127(10)
_cell_volume                     1037.72(12)
_pd_block_id
2009-10-07T23:38|ECH0002908-10_G-BA4T_phase1|y||
_pd_phase_name                   Ba4Ta2O9.CIF
_cod_data_source_file            cm903170t_si_003.cif
_cod_data_source_block           ECH0002908-10_G-BA4T_phase_1
_cod_original_cell_volume        1037.71(10)
_cod_database_code               4000951
Hydrogen in the Metal−Organic Framework Cr MIL-53
Mulder, Fokko M.; Assfour, Bassem; Huot, Jacques; Dingemans, Theo J.; Wagemaker, Marnix; Ramirez-Cuesta, A. J.; The Journal of Physical Chemistry C 114 (2010) 10648–; doi:10.1021/jp102463p

data_1502688
_publ_section_title
;
 Hydrogen in the Metal&#x2212;Organic Framework Cr MIL-53
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              10648
_journal_paper_doi               10.1021/jp102463p
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C8 Cr D4 O5'
_chemical_formula_weight         236.13
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2a'
_symmetry_space_group_name_H-M   'I m c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.772(8)
_cell_length_b                   13.145(5)
_cell_length_c                   6.847(5)
_cell_volume                     1509.5(14)
_pd_block_id
2010-05-11T12:36|GEM28422-CIF_phase1|GEM284422||
_pd_phase_name                   'from C:/gsas/MyWork/GEM28405.EXP'
_cod_data_source_file            jp102463p_si_002.cif
_cod_data_source_block           GEM28422-CIF_phase_1
_cod_original_cell_volume        1506.7(14)
_cod_original_formula_sum        'C8 D4 Cr O5'
_cod_database_code               1502688
Hydrogen in the Metal−Organic Framework Cr MIL-53
Mulder, Fokko M.; Assfour, Bassem; Huot, Jacques; Dingemans, Theo J.; Wagemaker, Marnix; Ramirez-Cuesta, A. J.; The Journal of Physical Chemistry C 114 (2010) 10648–; doi:10.1021/jp102463p

data_1502689
_publ_section_title
;
 Hydrogen in the Metal&#x2212;Organic Framework Cr MIL-53
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              10648
_journal_paper_doi               10.1021/jp102463p
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            Al
_chemical_formula_weight         26.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.0339(4)
_cell_length_b                   4.0339
_cell_length_c                   4.0339
_cell_volume                     65.641(7)
_pd_block_id
2010-05-11T12:36|GEM28422-CIF_phase2|GEM284422||
_pd_phase_name                   'from C:/gsas/MyWork/GEM28405.EXP'
_cod_data_source_file            jp102463p_si_002.cif
_cod_data_source_block           GEM28422-CIF_phase_2
_cod_original_cell_volume        65.643(21)
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               1502689