Hybrid Uranyl Arsonate Coordination Nanocages
Pius O. Adelani; Ginger E. Sigmon; Peter C. Burns; Inorganic Chemistry 52 (2013) 6245–6247; doi:10.1021/ic400827h

data_4335132
_publ_section_title
;
 Hybrid Uranyl Arsonate Coordination Nanocages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6245
_journal_page_last               6247
_journal_paper_doi               10.1021/ic400827h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C180 As31 O121 U12'
_chemical_formula_sum            'C180 As31 O121 U12'
_chemical_formula_weight         9276.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.365(3)
_cell_length_b                   30.630(3)
_cell_length_c                   28.328(3)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.18
_cell_volume                     27215(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2101
_diffrn_reflns_av_sigmaI/netI    0.2135
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            161085
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         0.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.941
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       needle
_exptl_crystal_F_000             16700
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.052
_platon_squeeze_details
;
;
_refine_diff_density_max         6.959
_refine_diff_density_min         -5.351
_refine_diff_density_rms         0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         31053
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.2843
_refine_ls_R_factor_gt           0.1105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2845
_refine_ls_wR_factor_ref         0.3716
_reflns_number_gt                10454
_reflns_number_total             31053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400827h_si_002_2.cif
_cod_data_source_block           save
_cod_original_sg_symbol_Hall     'P 2n 2ab'
_cod_database_code               4335132