Series of Mixed Uranyl-Lanthanide (Ce, Nd) Organic Coordination Polymers with Aromatic Polycarboxylates Linkers
Ionut Mihalcea; Christophe Volkringer; Natacha Henry; Thierry Loiseau; Inorganic Chemistry 51 (2012) 9610–9618; doi:10.1021/ic3005757

data_4330293
_publ_section_title
;
 Series of Mixed Uranyl-Lanthanide (Ce, Nd) Organic Coordination Polymers
 with Aromatic Polycarboxylates Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9610
_journal_page_last               9618
_journal_paper_doi               10.1021/ic3005757
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'1(N H4 1+);  4(U O2 2+). 1(Nd 3+).  4(C8 O4 H4 2-).  2(O 2-). 7(H2 O)'
_chemical_formula_sum            'C32 H16 N Nd O33 U4'
_chemical_formula_weight         2038.8
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.4302(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9634(6)
_cell_length_b                   19.9848(8)
_cell_length_c                   7.1993(3)
_cell_measurement_reflns_used    5359
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.408
_cell_volume                     2286.45(16)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            52752
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    15.34
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.9604
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.059
_refine_diff_density_max         3.21
_refine_diff_density_min         -1.92
_refine_ls_extinction_coef       2360(70)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.43
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    35
_refine_ls_number_parameters     306
_refine_ls_number_reflns         22816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.0414
_refine_ls_shift/su_mean         0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                10420
_reflns_number_total             22816
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic3005757_si_002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C32 H16 N1 Nd1 O33 U4'
_cod_database_code               4330293
_cod_database_fobs_code          4330293