LMucko/crystallography-open-database huggingface dataset:
Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal‒Organic Frameworks
Goodenough, Isabella; Devulapalli, Venkata Swaroopa Datta; Xu, Wenqian; Boyanich, Mikaela C.; Luo, Tian-Yi; De Souza, Mattheus; Richard, Mélissandre; Rosi, Nathaniel L.; Borguet, Eric; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03889

data_4003848
_publ_section_title
;
 Interplay between Intrinsic Thermal Stability and Expansion Properties of
 Functionalized UiO-67 Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03889
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C81.48 H50.56 O36.16 Zr6'
_chemical_formula_weight         2155.52
_chemical_name_common            UiO-67
_chemical_name_systematic
'Zr(IV) biphenyl dicarboxylate metal-organic framework'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8180(2)
_cell_length_b                   26.8180(2)
_cell_length_c                   26.8180(2)
_cell_measurement_temperature    480
_cell_volume                     19287.6(2)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      480
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35364
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_exptl_crystal_preparation
'powder loaded in a quartz capillary, measured under vacuum'
_exptl_crystal_thermal_history
'activated at 473 K for 10 min, and cooled to 90 K, then stepwisely heated to 480 K'
_pd_proc_ls_prof_R_factor        0.0189
_pd_proc_ls_prof_wR_factor       0.0278
_refine_ls_goodness_of_fit_all   6.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0341
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.483
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_total             1388
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-2_90to480Ka_480K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19287.7(5)
_cod_database_code               4003848
Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal‒Organic Frameworks
Goodenough, Isabella; Devulapalli, Venkata Swaroopa Datta; Xu, Wenqian; Boyanich, Mikaela C.; Luo, Tian-Yi; De Souza, Mattheus; Richard, Mélissandre; Rosi, Nathaniel L.; Borguet, Eric; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03889

data_4003849
_publ_section_title
;
 Interplay between Intrinsic Thermal Stability and Expansion Properties of
 Functionalized UiO-67 Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03889
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C78.12 H43.06 N5.58 O40 Zr6'
_chemical_formula_weight         2247.21
_chemical_name_common            UiO-67-NH2
_chemical_name_systematic
'Zr(IV) 2-Amino-4,4'-biphenyldicarboxylate metal-organic framework'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7840(5)
_cell_length_b                   26.7840(5)
_cell_length_c                   26.7840(5)
_cell_measurement_temperature    90
_cell_volume                     19214.4(6)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      90
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35364
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_exptl_crystal_preparation
'powder loaded in a quartz capillary, measured under vacuum'
_exptl_crystal_thermal_history
'activated at 473 K for 10 min, and cooled to 90 K'
_pd_proc_ls_prof_R_factor        0.0235
_pd_proc_ls_prof_wR_factor       0.0378
_refine_ls_goodness_of_fit_all   9.322
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0540
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.464
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_total             1381
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67NH2-4_90to480Ka_90K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19214.3(10)
_cod_database_code               4003849
Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal‒Organic Frameworks
Goodenough, Isabella; Devulapalli, Venkata Swaroopa Datta; Xu, Wenqian; Boyanich, Mikaela C.; Luo, Tian-Yi; De Souza, Mattheus; Richard, Mélissandre; Rosi, Nathaniel L.; Borguet, Eric; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03889

data_4003850
_publ_section_title
;
 Interplay between Intrinsic Thermal Stability and Expansion Properties of
 Functionalized UiO-67 Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03889
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C78.12 H43.06 N5.58 O40 Zr6'
_chemical_formula_weight         2247.21
_chemical_name_common            UiO-67-NH2
_chemical_name_systematic
'Zr(IV) 2-Amino-4,4'-biphenyldicarboxylate metal-organic framework'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7196(5)
_cell_length_b                   26.7196(5)
_cell_length_c                   26.7196(5)
_cell_measurement_temperature    480
_cell_volume                     19076.1(6)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      480
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35364
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_exptl_crystal_preparation
'powder loaded in a quartz capillary, measured under vacuum'
_exptl_crystal_thermal_history
'activated at 473 K for 10 min, and cooled to 90 K, then stepwisely heated to 480 K'
_pd_proc_ls_prof_R_factor        0.0240
_pd_proc_ls_prof_wR_factor       0.0396
_refine_ls_goodness_of_fit_all   9.608
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0570
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.464
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_total             1375
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67NH2-4_90to480Ka_480K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19076.2(12)
_cod_database_code               4003850
Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal‒Organic Frameworks
Goodenough, Isabella; Devulapalli, Venkata Swaroopa Datta; Xu, Wenqian; Boyanich, Mikaela C.; Luo, Tian-Yi; De Souza, Mattheus; Richard, Mélissandre; Rosi, Nathaniel L.; Borguet, Eric; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03889

data_4003851
_publ_section_title
;
 Interplay between Intrinsic Thermal Stability and Expansion Properties of
 Functionalized UiO-67 Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03889
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C81.48 H46.56 O61.92 Zr6'
_chemical_formula_weight         2563.64
_chemical_name_common            UiO-67
_chemical_name_systematic
'Zr(IV) biphenyl dicarboxylate metal-organic framework'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7734(2)
_cell_length_b                   26.7734(2)
_cell_length_c                   26.7734(2)
_cell_measurement_temperature    298
_cell_volume                     19191.6(2)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35364
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_exptl_crystal_preparation
'powder loaded in a quartz capillary, measured under vacuum'
_exptl_crystal_thermal_history   'no activation'
_pd_proc_ls_prof_R_factor        0.0229
_pd_proc_ls_prof_wR_factor       0.0335
_refine_ls_goodness_of_fit_all   1.525
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0406
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.458
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_total             1381
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-4-00000-sub0_0360qtz
_cod_original_cell_volume        19191.5(5)
_cod_database_code               4003851
Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal‒Organic Frameworks
Goodenough, Isabella; Devulapalli, Venkata Swaroopa Datta; Xu, Wenqian; Boyanich, Mikaela C.; Luo, Tian-Yi; De Souza, Mattheus; Richard, Mélissandre; Rosi, Nathaniel L.; Borguet, Eric; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03889

data_4003852
_publ_section_title
;
 Interplay between Intrinsic Thermal Stability and Expansion Properties of
 Functionalized UiO-67 Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03889
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C81.48 H46.56 O30.22 Zr6'
_chemical_formula_weight         2056.44
_chemical_name_common            UiO-67
_chemical_name_systematic
'Zr(IV) biphenyl dicarboxylate metal-organic framework'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.5695(3)
_cell_length_b                   26.5695(3)
_cell_length_c                   26.5695(3)
_cell_measurement_temperature    580
_cell_volume                     18756.4(4)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      580
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35364
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_exptl_crystal_preparation
'powder loaded in a quartz capillary, measured under vacuum'
_exptl_crystal_thermal_history
'no activation, heated from room temperaure to 580 K directly'
_pd_proc_ls_prof_R_factor        0.0236
_pd_proc_ls_prof_wR_factor       0.0336
_refine_ls_goodness_of_fit_all   1.481
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0417
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.340
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_total             1348
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-4-00029-sub0_0360qtz
_cod_original_cell_volume        18756.3(7)
_cod_database_code               4003852
Computationally Directed Discovery of MoBi2
Altman, Alison B.; Tamerius, Alexandra D.; Koocher, Nathan Z.; Meng, Yue; Pickard, Chris J.; Walsh, James P. S.; Rondinelli, James M.; Jacobsen, Steven D.; Freedman, Danna E.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c09419

data_4135458
_publ_section_title
;
 Computationally Directed Discovery of MoBi2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c09419
_journal_year                    2020
_chemical_formula_moiety         'Bi2 Mo'
_chemical_formula_structural     'Bi2 Mo'
_chemical_formula_sum            'Bi2 Mo'
_chemical_formula_weight         513.91
_chemical_name_mineral           MoBi2
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4155(13)
_cell_length_b                   6.4155(13)
_cell_length_c                   5.488(3)
_cell_measurement_pressure       358
_cell_measurement_temperature    295
_cell_volume                     225.88(14)
_computing_cell_refinement       'Topas 5'
_computing_data_reduction        'Dioptas 0.5.0'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_environment      'magnesium oxide'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'APS Beamline 16-ID-D'
_diffrn_radiation_wavelength     0.406626
_diffrn_source                   synchrotron
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_description       'polycrystalline grains'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.51
_pd_proc_ls_prof_wR_expected     4.76
_pd_proc_ls_prof_wR_factor       3.50
_refine_ls_goodness_of_fit_all   3.92
_refine_ls_R_factor_all          2.68
_cod_data_source_file            ja0c09419_si_002.cif
_cod_data_source_block           MoBi2
_cod_original_cell_volume        225.87(15)
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               4135458
Structure and magnetic properties of binuclear [Cu(amppz) (μ-NC)Fe(CN)4NO] (amppz = 1,4-bis(3-aminopropyl) piperazine)
Smékal, Zdeněk; Maris, Thierry; Korabik, Maria; Journal of coordination chemistry 67 (2014) 3167–3175; doi:10.1080/00958972.2014.962524

data_1559906
_publ_section_title
;
 Structure and magnetic properties of binuclear [Cu(amppz)
 (\m-NC)Fe(CN)4NO] (amppz = 1,4-bis(3-aminopropyl) piperazine)
;
_journal_name_full               'Journal of coordination chemistry'
_journal_page_first              3167
_journal_page_last               3175
_journal_paper_doi               10.1080/00958972.2014.962524
_journal_volume                  67
_journal_year                    2014
_chemical_formula_moiety         'C15 H24 Cu1 Fe1 N10 O1'
_chemical_formula_sum            'C15 H24 Cu Fe N10 O'
_chemical_formula_weight         479.83
_chemical_name_systematic
;
 (\m-cyano)-tetracyano-nitrosyl-(3,3'-(piperazine-1,4-diyl)
dipropan-1-amine)-iron(ii)-copper(ii)
;
_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'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.561(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5603(5)
_cell_length_b                   10.7805(5)
_cell_length_c                   18.3122(8)
_cell_volume                     2074.95(16)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22712
_diffrn_reflns_theta_max         70.536
_diffrn_reflns_theta_min         4.206
_exptl_absorpt_coefficient_mu    7.107
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.558
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1144
_reflns_number_total             3899
_cod_data_source_file            smekal1.cif
_cod_data_source_block           smekal1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H24 Cu1 Fe1 N10 O1'
_cod_database_code               1559906
On the Interaction of Acetone with Electrophilic Metallocavitands Having Extended Cavities
Christian N. Garon; Maxime Daigle; Isabelle Levesque; Philippe Dufour; Hassan Iden; Christian Tessier; Thierry Maris; Jean-François Morin; Frédéric-Georges Fontaine; Inorganic Chemistry 51 (2012) 10384–10393; doi:10.1021/ic3015755

data_4350787
_publ_section_title
;
 On the Interaction of Acetone with Electrophilic Metallocavitands Having
 Extended Cavities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10384
_journal_page_last               10393
_journal_paper_doi               10.1021/ic3015755
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C84 H80 B3 O10 Ta3, 2(C7 H8), 2(H2 O1) '
_chemical_formula_sum            'C98 H100 B3 O12 Ta3'
_chemical_name_systematic
;
(\m3-Hydroxo)-(\m2-hydroxo)-tris(\m2-4-(2-(1-naphthyl)ethynyl)phenylboronato)
-bis(\m2-oxo)-tris(\h5-pentamethyl-cyclopentadienyl)-tri-tantalum 
toluene solvate dihydrate
;
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0015(12)
_cell_length_b                   32.004(4)
_cell_length_c                   26.426(3)
_cell_volume                     8458.6(18)
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_gt          0.0584
_cod_data_source_file            Ta3-4Napht.cif
_cod_data_source_block           Ta3-4Napht
_cod_database_code               4350787
On the Interaction of Acetone with Electrophilic Metallocavitands Having Extended Cavities
Christian N. Garon; Maxime Daigle; Isabelle Levesque; Philippe Dufour; Hassan Iden; Christian Tessier; Thierry Maris; Jean-François Morin; Frédéric-Georges Fontaine; Inorganic Chemistry 51 (2012) 10384–10393; doi:10.1021/ic3015755

data_4350788
_publ_section_title
;
 On the Interaction of Acetone with Electrophilic Metallocavitands Having
 Extended Cavities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10384
_journal_page_last               10393
_journal_paper_doi               10.1021/ic3015755
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C69 H80 B3 O13 Ta3,C3 H6 O1 '
_chemical_formula_sum            'C72 H86 B3 O14 Ta3'
_chemical_name_systematic
;
(\m3-Hydroxo)-(\m2-hydroxo)-tris(\m2-4-(benzyloxy)phenylboronato)
-bis(\m2-oxo)-tris(\h5-pentamethyl-cyclopentadienyl)-tri-tantalum 
acetone solvate
;
_space_group_IT_number           161
_space_group_name_Hall           'P 3* -2n'
_space_group_name_H-M_alt        'R 3 c :R'
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_cell_angle_alpha                94.3500
_cell_angle_beta                 94.3500
_cell_angle_gamma                94.3500
_cell_formula_units_Z            2
_cell_length_a                   15.1087(5)
_cell_length_b                   15.1087(5)
_cell_length_c                   15.1087(5)
_cell_volume                     3417.5(2)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             1796
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_gt          0.0265
_cod_data_source_file            Ta3-4OBn.cif
_cod_data_source_block           Ta3-4OBn
_cod_original_cell_volume        3417.5(3)
_cod_original_sg_symbol_H-M      'R 3 c r'
_cod_database_code               4350788