LMucko/crystallography-open-database huggingface dataset:
Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium
H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder; Journal of the American Chemical Society 127 (2005) 14348–14354; doi:10.1021/ja051508a

data_4111968
_publ_section_title
;
 Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured
 Magnesium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14348
_journal_page_last               14354
_journal_paper_doi               10.1021/ja051508a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Mg O'
_chemical_formula_weight         40.31
_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'
_audit_author_name               'Gijs Schimmel'
_audit_creation_date             2005-03-09T11:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-09T11:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.227
_cell_length_b                   4.227
_cell_length_c                   4.227
_cell_volume                     75.526
_pd_block_id                     2005-03-09T11:30|MGO_NEW|Gijs_Schimmel|GEM
_pd_phase_name                   mgo
_cod_data_source_file            ja051508asi20050309_060937.cif
_cod_data_source_block           MGO_NEW_publ
_cod_original_cell_volume        75.52605
_cod_database_code               4111968
Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium
H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder; Journal of the American Chemical Society 127 (2005) 14348–14354; doi:10.1021/ja051508a

data_4111969
_publ_section_title
;
 Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured
 Magnesium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14348
_journal_page_last               14354
_journal_paper_doi               10.1021/ja051508a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            Nb
_chemical_formula_weight         92.91
_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'
_audit_author_name               'H.G. Schimmel'
_audit_creation_date             2005-02-09T15:48
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-02-09T15:48  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.3279
_cell_length_b                   3.3279
_cell_length_c                   3.3279
_cell_volume                     36.856
_pd_block_id                     2005-02-09T15:48|NB|H.G._Schimmel|Overall
_pd_phase_name                   Nb
_cod_data_source_file            ja051508asi20050309_060956.cif
_cod_data_source_block           NB_publ
_cod_original_cell_volume        36.85576
_cod_database_code               4111969
Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium
H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder; Journal of the American Chemical Society 127 (2005) 14348–14354; doi:10.1021/ja051508a

data_4111970
_publ_section_title
;
 Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured
 Magnesium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14348
_journal_page_last               14354
_journal_paper_doi               10.1021/ja051508a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'D0.83 Nb'
_chemical_formula_weight         94.58
_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'
_audit_author_name               'H.G. Schimmel'
_audit_creation_date             2005-02-09T16:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-02-09T16:25  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.438
_cell_length_b                   3.438
_cell_length_c                   3.438
_cell_volume                     40.637
_pd_block_id                     2005-02-09T16:25|NBDX|H.G._Schimmel|Overall
_pd_phase_name                   NbDx
_cod_data_source_file            ja051508asi20050309_061011.cif
_cod_data_source_block           NBDX_publ
_cod_original_cell_volume        40.63772
_cod_database_code               4111970
Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium
H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder; Journal of the American Chemical Society 127 (2005) 14348–14354; doi:10.1021/ja051508a

data_4111971
_publ_section_title
;
 Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured
 Magnesium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14348
_journal_page_last               14354
_journal_paper_doi               10.1021/ja051508a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Mg0.33 Nb1.67 O3'
_chemical_formula_weight         210.94
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_author_name               'H.G. Schimmel'
_audit_creation_date             2005-02-09T16:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-02-09T16:36  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.07047
_cell_length_b                   4.07047
_cell_length_c                   4.07047
_cell_volume                     67.443
_pd_block_id
2005-02-09T16:36|PEROV_FOKKO_GIJS_CIF|H.G._Schimmel|Overall
_pd_phase_name                   'Nb-Mg Perovskite'
_cod_data_source_file            ja051508asi20050309_061025.cif
_cod_data_source_block           PEROV_FOKKO_GIJS_CIF_publ
_cod_original_cell_volume        67.4426
_cod_database_code               4111971
Electronic and Steric Effects on Molecular Dihydrogen Activation in [Cp*OsH4(L)]+ (L = PPh3, AsPh3, and PCy3)
Charles Edwin Webster; Christopher L. Gross; Dianna M. Young; Gregory S. Girolami; Arthur J. Schultz; Michael B. Hall; Juergen Eckert; Journal of the American Chemical Society 127 (2005) 15091–15101; doi:10.1021/ja052336k

data_4112042
_publ_section_title
;
 Electronic and Steric Effects on Molecular Dihydrogen Activation in
 [Cp*OsH4(L)]+ (L = PPh3, AsPh3, and PCy3)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15091
_journal_page_last               15101
_journal_paper_doi               10.1021/ja052336k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C28 H34 B F4 Os P'
_chemical_formula_weight         678.57
_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'
_audit_author_name               'Arthur J. Schultz'
_audit_creation_date             2005-03-25T16:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-25T16:08  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.690(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.4294(16)
_cell_length_b                   27.562(4)
_cell_length_c                   9.3218(13)
_cell_volume                     2641.4(7)
_computing_structure_refinement  GSAS
_pd_block_id
2005-03-25T16:08|OSH4X_phase1|Arthur_J._Schultz||
_pd_phase_name                   OsH4
_refine_ls_goodness_of_fit_all   1.66
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_reflns_d_resolution_high        0.451
_reflns_d_resolution_low         3.305
_reflns_limit_h_max              22
_reflns_limit_h_min              -18
_reflns_limit_k_max              56
_reflns_limit_k_min              -58
_reflns_limit_l_max              16
_reflns_limit_l_min              -20
_reflns_number_total             3979
_cod_data_source_file            ja052336ksi20050411_101123.cif
_cod_data_source_block           OSH4X_publ
_cod_original_cell_volume        2641.33032
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4112042
_cod_database_fobs_code          4112042
Electronic and Steric Effects on Molecular Dihydrogen Activation in [Cp*OsH4(L)]+ (L = PPh3, AsPh3, and PCy3)
Charles Edwin Webster; Christopher L. Gross; Dianna M. Young; Gregory S. Girolami; Arthur J. Schultz; Michael B. Hall; Juergen Eckert; Journal of the American Chemical Society 127 (2005) 15091–15101; doi:10.1021/ja052336k

data_4112043
_publ_section_title
;
 Electronic and Steric Effects on Molecular Dihydrogen Activation in
 [Cp*OsH4(L)]+ (L = PPh3, AsPh3, and PCy3)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15091
_journal_page_last               15101
_journal_paper_doi               10.1021/ja052336k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C28 H34 As B F4 Os'
_chemical_formula_weight         722.51
_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'
_audit_author_name               'Arthur J. Schultz'
_audit_creation_date             2005-03-25T17:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-25T17:31  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.610(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.5910(16)
_cell_length_b                   27.769(4)
_cell_length_c                   9.2920(13)
_cell_volume                     2694.4(7)
_pd_block_id
2005-03-25T17:31|OSAS_phase1|Arthur_J._Schultz||
_pd_phase_name                   'Os H4 Cp* AsPh3  20 K'
_reflns_d_resolution_high        0.444
_reflns_d_resolution_low         2.897
_reflns_limit_h_max              23
_reflns_limit_h_min              -20
_reflns_limit_k_max              43
_reflns_limit_k_min              -7
_reflns_limit_l_max              20
_reflns_limit_l_min              -17
_reflns_number_total             3570
_cod_data_source_file            ja052336ksi20050411_101141.cif
_cod_data_source_block           OSAS_publ
_cod_original_cell_volume        2694.44214
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4112043
_cod_database_fobs_code          4112043
Electronic and Steric Effects on Molecular Dihydrogen Activation in [Cp*OsH4(L)]+ (L = PPh3, AsPh3, and PCy3)
Charles Edwin Webster; Christopher L. Gross; Dianna M. Young; Gregory S. Girolami; Arthur J. Schultz; Michael B. Hall; Juergen Eckert; Journal of the American Chemical Society 127 (2005) 15091–15101; doi:10.1021/ja052336k

data_4112044
_publ_section_title
;
 Electronic and Steric Effects on Molecular Dihydrogen Activation in
 [Cp*OsH4(L)]+ (L = PPh3, AsPh3, and PCy3)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15091
_journal_page_last               15101
_journal_paper_doi               10.1021/ja052336k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C28 H52 B F4 Os P'
_chemical_formula_weight         696.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_author_name               'Arthur J. Schultz'
_audit_creation_date             2005-03-26T21:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-26T21:14  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                94.185(16)
_cell_angle_beta                 90.014(15)
_cell_angle_gamma                101.385(16)
_cell_formula_units_Z            2
_cell_length_a                   8.8096(16)
_cell_length_b                   9.6314(18)
_cell_length_c                   17.1441(32)
_cell_volume                     1422.1(5)
_computing_structure_refinement  GSAS
_pd_block_id
2005-03-26T21:14|OSH4CHX_phase1|Arthur_J._Schultz||
_pd_phase_name                   '[OsH2(H2)Cp*(P(c-hx)3)][BF4] at 20 K'
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_reflns_d_resolution_high        0.446
_reflns_d_resolution_low         3.139
_reflns_limit_h_max              18
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -20
_reflns_limit_l_max              25
_reflns_limit_l_min              -36
_reflns_number_total             2426
_cod_data_source_file            ja052336ksi20050411_101157.cif
_cod_data_source_block           OSH4CHX_publ
_cod_original_cell_volume        1422.07056
_cod_database_code               4112044
_cod_database_fobs_code          4112044
Tuning the magnetic properties of transition metal MOFs by metal‒oxygen condensation control: the relation between synthesis temperature, SBU nuclearity and carboxylate geometry
Bernini, Maria C.; Platero-Prats, Ana E.; Snejko, Natalia; Gutiérrez-Puebla, Enrique; Labrador, Ana; Sáez-Puche, Regino; Romero de Paz, Julio; Monge, M. Angeles; CrystEngComm 14 (2012) 5493–; doi:10.1039/c2ce06563k

data_7208164
_publ_section_title
;
 Tuning the magnetic properties of transition metal MOFs by metal--oxygen
 condensation control: the relation between synthesis temperature, SBU
 nuclearity and carboxylate geometry
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5493
_journal_paper_doi               10.1039/c2ce06563k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C34 H20 Mn3 F12 O11'
_chemical_formula_sum            'C34 H20 F12 Mn3 O11'
_chemical_formula_weight         997.32
_space_group_IT_number           14
_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                 99.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.316(2)
_cell_length_b                   32.023(5)
_cell_length_c                   16.533(3)
_cell_measurement_temperature    298
_cell_volume                     3815.6(14)
_computing_cell_refinement       'Materials Studio 5.5'
_computing_data_collection       'local program'
_computing_structure_refinement  'Materials Studio 5.5'
_diffrn_ambient_temperature      298
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5405
_exptl_absorpt_coefficient_mu    9.036
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_pd_proc_ls_profile_function     Pseudo-Voig
_pd_proc_ls_prof_R_factor        0.1996
_pd_proc_ls_prof_wR_factor       0.0828
_cod_data_source_file            c2ce06563k.txt
_cod_data_source_block           compound_1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3816(1)
_cod_original_sg_symbol_Hall     2ybc
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_original_formula_sum        'C34 H20 Mn3 F12 O11'
_cod_database_code               7208164
Tuning the magnetic properties of transition metal MOFs by metal‒oxygen condensation control: the relation between synthesis temperature, SBU nuclearity and carboxylate geometry
Bernini, Maria C.; Platero-Prats, Ana E.; Snejko, Natalia; Gutiérrez-Puebla, Enrique; Labrador, Ana; Sáez-Puche, Regino; Romero de Paz, Julio; Monge, M. Angeles; CrystEngComm 14 (2012) 5493–; doi:10.1039/c2ce06563k

data_7208165
_publ_section_title
;
 Tuning the magnetic properties of transition metal MOFs by metal--oxygen
 condensation control: the relation between synthesis temperature, SBU
 nuclearity and carboxylate geometry
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5493
_journal_paper_doi               10.1039/c2ce06563k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         ' C34 H20 Co3 F12 O11'
_chemical_formula_sum            'C34 H20 Co3 F12 O11'
_chemical_formula_weight         1009.29
_space_group_IT_number           14
_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                90.0000
_cell_angle_beta                 99.89(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.127(1)
_cell_length_b                   31.803(4)
_cell_length_c                   16.424(2)
_cell_measurement_temperature    298
_cell_volume                     3667.3(9)
_computing_cell_refinement       'Materials Studio 5.5'
_computing_data_collection       'local program'
_computing_structure_refinement  'Materials Studio 5.5'
_diffrn_ambient_temperature      298
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    11.625
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_pd_proc_ls_profile_function     Pseudo-Voig
_pd_proc_ls_prof_R_factor        0.2925
_pd_proc_ls_prof_wR_factor       0.1444
_cod_data_source_file            c2ce06563k.txt
_cod_data_source_block           compound1brietveld
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3667.5(9)
_cod_original_sg_symbol_Hall     2ybc
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_original_formula_sum        ' C34 H20 Co3 F12 O11'
_cod_database_code               7208165
Tuning the magnetic properties of transition metal MOFs by metal‒oxygen condensation control: the relation between synthesis temperature, SBU nuclearity and carboxylate geometry
Bernini, Maria C.; Platero-Prats, Ana E.; Snejko, Natalia; Gutiérrez-Puebla, Enrique; Labrador, Ana; Sáez-Puche, Regino; Romero de Paz, Julio; Monge, M. Angeles; CrystEngComm 14 (2012) 5493–; doi:10.1039/c2ce06563k

data_7208166
_publ_section_title
;
 Tuning the magnetic properties of transition metal MOFs by metal--oxygen
 condensation control: the relation between synthesis temperature, SBU
 nuclearity and carboxylate geometry
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5493
_journal_paper_doi               10.1039/c2ce06563k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         ' C34 H20 F12 Ni3 O11'
_chemical_formula_sum            'C34 H20 F12 Ni3 O11'
_chemical_formula_weight         1008.57
_space_group_IT_number           14
_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                 99.78(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.085(2)
_cell_length_b                   31.766(7)
_cell_length_c                   16.404(4)
_cell_measurement_temperature    298
_cell_volume                     3638.3(16)
_computing_cell_refinement       'Materials Studio 5.5'
_computing_data_collection       'local program'
_computing_structure_refinement  'Materials Studio 5.5'
_diffrn_ambient_temperature      298
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5405
_exptl_absorpt_coefficient_mu    2.932
_exptl_crystal_density_diffrn    1.8412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_pd_proc_ls_profile_function     Pseudo-Voig
_pd_proc_ls_prof_R_factor        0.2495
_pd_proc_ls_prof_wR_factor       0.1516
_cod_data_source_file            c2ce06563k.txt
_cod_data_source_block           compound1crietveld
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3638(2)
_cod_original_sg_symbol_Hall     2ybc
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               7208166