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_4117306
_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(U1 O2 2+); 1(Nd 3+).  1(C12 O12  6-). 1(H1 O1 1-) 3(H2 O); 2.5(H2 O)'
;
_chemical_formula_sum            'C12 H12 Nd O22.5 U2'
_chemical_formula_weight         1136.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   15.578(3)
_cell_length_b                   11.628(2)
_cell_length_c                   13.065(3)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.614
_cell_measurement_theta_min      2.345
_cell_volume                     2366.6(8)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40785
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    15.918
_exptl_absorpt_correction_T_max  0.2832
_exptl_absorpt_correction_T_min  0.0727
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.190
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.480
_refine_ls_extinction_coef       0.00301(14)
_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   1.230
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0537P)^2^+4.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2688
_reflns_number_total             2912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209915n_si_004.cif
_cod_data_source_block           cvorcor
_cod_original_cell_volume        2366.5(8)
_cod_original_formula_sum        'C12 H12 Nd O22.50 U2'
_cod_database_code               4117306