In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework.
Gilson, Sara E.; Li, Peng; Szymanowski, Jennifer E. S.; White, Jacob; Ray, Debmalya; Gagliardi, Laura; Farha, Omar K.; Burns, Peter C.; Journal of the American Chemical Society 141 (2019) 11842–11846; doi:10.1021/jacs.9b06187

data_4128611
_publ_section_title
;
 In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters
 Stabilized in a Metal-Organic Framework.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11842
_journal_page_last               11846
_journal_paper_doi               10.1021/jacs.9b06187
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C102 H90 F6 Np18 O78'
_chemical_formula_weight         6943.73
_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   20.835(13)
_cell_length_b                   20.835(13)
_cell_length_c                   18.453(12)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.24
_cell_volume                     6937(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50793
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        22.076
_diffrn_reflns_theta_max         22.076
_diffrn_reflns_theta_min         1.103
_exptl_absorpt_coefficient_mu    6.73
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3054
_refine_diff_density_max         4.925
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1455P)^2^+290.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2527
_reflns_number_total             2917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06187_si_002.cif
_cod_data_source_block           bob
_cod_original_cell_volume        6937(10)
_cod_database_code               4128611
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              9861
_shelx_hkl_checksum              90120