Hybrid uranyl-vanadium nano-wheels
G. A. Senchyk; E. M. Wylie; S. Prizio; J. E. S. Szymanowski; G. E. Sigmon; P. C. Burns; Chem.Commun. 51 (2015) 10134–; doi:10.1039/C5cc01524C

data_7117286
_publ_section_title
;
 Hybrid uranyl-vanadium nano-wheels
;
_journal_name_full               Chem.Commun.
_journal_page_first              10134
_journal_paper_doi               10.1039/C5cc01524C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'U20 V20 S10 O150, 15(c6 H11 N2), 5Na, 12(H2 O)'
_chemical_formula_sum            'C90 H189 N30 Na5 O162 S10 U20 V20'
_chemical_formula_weight         10498.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.023(3)
_cell_length_b                   27.232(3)
_cell_length_c                   28.774(3)
_cell_measurement_reflns_used    169213
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      0.98
_cell_volume                     25092(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Diamond 2.1e (Brandendurg, 1999)'
_computing_publication_material  'WinGX v2013.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_measurement_method       '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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            169213
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         0.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.756
_exptl_absorpt_correction_T_max  0.6092
_exptl_absorpt_correction_T_min  0.4058
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             19000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.259
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         25978
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0922P)^2^+250.9766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                14607
_reflns_number_total             25978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01524c2.cif
_cod_data_source_block           2
_cod_database_code               7117286