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_4335133
_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         'C12 As2 O15 U2'
_chemical_formula_sum            'C12 As2 O15 U2'
_chemical_formula_weight         1010.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_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                   7.228(3)
_cell_length_b                   18.267(8)
_cell_length_c                   17.157(7)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.23
_cell_volume                     2265.3(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8847
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.246
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.962
_exptl_crystal_description       Platelets
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.015
_refine_diff_density_max         5.991
_refine_diff_density_min         -3.982
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.567
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                1382
_reflns_number_total             1464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400827h_si_002_3.cif
_cod_data_source_block           cmma
_cod_original_cell_volume        2265.2(17)
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_database_code               4335133