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_4330296
_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
' 2(U1 O2 2+); 1(Ce 3+).  1(C12 O12  6-). 1(H1 O1 1-) 7(H2 O); 5(H2 O)'
_chemical_formula_sum            'C12 H0 Ce O29 U2'
_chemical_formula_weight         1224.3
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8523(8)
_cell_length_b                   8.3188(5)
_cell_length_c                   21.5884(12)
_cell_measurement_reflns_used    7612
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.570
_cell_measurement_theta_min      2.669
_cell_volume                     2846.9(3)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58532
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    13.036
_exptl_absorpt_correction_T_max  0.7714
_exptl_absorpt_correction_T_min  0.2841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.8555
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.91
_refine_diff_density_min         -2.23
_refine_ls_abs_structure_details
'  5167 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.562(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     337
_refine_ls_number_reflns         10922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0158
_refine_ls_shift/su_mean         0.0010
_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          0.0375
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                7805
_reflns_number_total             10922
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic3005757_si_005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_original_formula_sum        'C12 Ce1 H0 O29 U2'
_cod_database_code               4330296
_cod_database_fobs_code          4330296