Uranyl and/or Rare-Earth Mellitates in Extended Organic-Inorganic Networks: A Unique Case of Heterometallic Cation-Cation Interaction with UVI=O-LnIII Bonding (Ln = Ce, Nd)
Christophe Volkringer; Natacha Henry; Stéphane Grandjean; Thierry Loiseau; Journal of the American Chemical Society 134 (2012) 1275–1283; doi:10.1021/ja209915n

data_4117303
_publ_section_title
;
 Uranyl and/or Rare-Earth Mellitates in Extended Organic-Inorganic
 Networks: A Unique Case of Heterometallic Cation-Cation Interaction with
 UVI=O-LnIII Bonding (Ln = Ce, Nd)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1275
_journal_page_last               1283
_journal_paper_doi               10.1021/ja209915n
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '2(Ce 3+).  1(C12 O12). 6(O1 H2)'
_chemical_formula_sum            'C12 H12 Ce2 O18'
_chemical_formula_weight         724.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   13.5874(3)
_cell_length_b                   6.73900(10)
_cell_length_c                   10.2833(2)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.469
_cell_measurement_theta_min      2.484
_cell_volume                     941.60(3)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14626
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.871
_exptl_absorpt_correction_T_max  0.7061
_exptl_absorpt_correction_T_min  0.4914
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.5243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                1409
_reflns_number_total             1515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209915n_si_001.cif
_cod_data_source_block           cv48bcor
_cod_database_code               4117303