Nanoscale Hemispheres in Novel Mixed-Valent Uranyl Chromate(V,VI), (C3NH10)10[(UO2)13(Cr125+O42)(Cr6+O4)6(H2O)6](H2O)6
Oleg I. Siidra; Evgeny V. Nazarchuk; Anatoly A. Petrunin; Roman A. Kayukov; Sergey V. Krivovichev; Inorganic Chemistry 51 (2012) 9162–9164; doi:10.1021/ic301288r

data_4330261
_publ_section_title
;
 Nanoscale Hemispheres in Novel Mixed-Valent Uranyl Chromate(V,VI),
 (C3NH10)10[(UO2)13(Cr125+O42)(Cr6+O4)6(H2O)6](H2O)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9162
_journal_page_last               9164
_journal_paper_doi               10.1021/ic301288r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C1.15 Cr0.69 N0.38 O4 U0.5'
_chemical_formula_weight         238.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            52
_cell_length_a                   25.65(3)
_cell_length_b                   26.98(3)
_cell_length_c                   10.280(12)
_cell_measurement_reflns_used    6442
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      1.10
_cell_volume                     7114(14)
_computing_cell_refinement       'Bruker X-Prep'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker X-Prep'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.1999
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40175
_diffrn_reflns_theta_full        21.04
_diffrn_reflns_theta_max         21.04
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    16.148
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker X-prep'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5420
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.763
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.380
_refine_ls_extinction_coef       0.00009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0815
_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^)+(0.1487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                2115
_reflns_number_total             4040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301288r_si_001.cif
_cod_data_source_block           pmmn
_cod_original_cell_volume        7112(14)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'C1.15 Cr0.69 N0.38 O4 U0.50'
_cod_database_code               4330261