Hybrid Uranyl-Carboxyphosphonate Cage Clusters
Pius O. Adelani; Michael Ozga; Christine M. Wallace; Jie Qiu; Jennifer E. S. Szymanowski; Ginger E. Sigmon; Peter C. Burns; Inorganic Chemistry 52 (2013) 7673–7679; doi:10.1021/ic4008262

data_4335383
_publ_section_title
;
 Hybrid Uranyl-Carboxyphosphonate Cage Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7673
_journal_page_last               7679
_journal_paper_doi               10.1021/ic4008262
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C56 H32 K3 O175 P8 U24'
_chemical_formula_sum            'C56 H32 K3 O175 P8 U24'
_chemical_formula_weight         9582.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.433(3)
_cell_length_b                   24.290(2)
_cell_length_c                   32.991(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.24
_cell_volume                     27484(4)
_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  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            97222
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.263
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_description       tablet
_exptl_crystal_F_000             16612
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.099
_platon_squeeze_details
;
;
_refine_diff_density_max         4.015
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         31321
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                16700
_reflns_number_total             31321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4008262_si_002_2.cif
_cod_data_source_block           save
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4335383