Mixed Formate-Dicarboxylate Coordination Polymers with Tetravalent Uranium: Occurrence of Tetranuclear {U4O4} and Hexanuclear {U6O4(OH)4} Motifs
Falaise, Clément; Volkringer, Christophe; Loiseau, Thierry; Crystal Growth & Design 13 (2013) 3225–; doi:10.1021/cg400643g

data_4510664
_publ_section_title
;
 Mixed Formate-Dicarboxylate Coordination Polymers with Tetravalent
 Uranium: Occurrence of Tetranuclear {U4O4} and Hexanuclear {U6O4(OH)4}
 Motifs
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3225
_journal_paper_doi               10.1021/cg400643g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C11 H5 O17 U3, 2C'
_chemical_formula_sum            'C13 H5 O17 U3'
_chemical_formula_weight         1147.26
_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            4
_cell_length_a                   10.6636(3)
_cell_length_b                   13.3253(3)
_cell_length_c                   20.0859(5)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.426
_cell_measurement_theta_min      2.446
_cell_volume                     2854.12(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34664
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    17.043
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980.0
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.351
_refine_diff_density_min         -3.016
_refine_diff_density_rms         0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+6.2131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                3732
_reflns_number_total             4129
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400643g_si_003.cif
_cod_data_source_block           pnnm
_cod_original_formula_sum        ' C13 H5 O17 U3 '
_cod_database_code               4510664