Six-Fold Coordinated Uranyl Cations in Extended Coordination Polymers
Mihalcea, Ionut; Henry, Natacha; Bousquet, Till; Volkringer, Christophe; Loiseau, Thierry; Crystal Growth & Design 12 (2012) 4641–; doi:10.1021/cg300853f

data_4506788
_publ_section_title
;
 Six-Fold Coordinated Uranyl Cations in Extended Coordination Polymers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4641
_journal_paper_doi               10.1021/cg300853f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         '1(U O2 2+).  1(C8 O4 H4 2-)'
_chemical_formula_sum            'C8 H4 O6 U'
_chemical_formula_weight         434.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.989(3)
_cell_angle_beta                 85.615(3)
_cell_angle_gamma                71.995(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1044(3)
_cell_length_b                   5.5593(3)
_cell_length_c                   8.4574(5)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.621
_cell_measurement_theta_min      2.416
_cell_volume                     227.50(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22967
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    17.841
_exptl_absorpt_correction_T_max  0.3947
_exptl_absorpt_correction_T_min  0.2634
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    3.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                1725
_reflns_number_total             1728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300853f_si_001.cif
_cod_data_source_block           u_terephthalate_0m
_cod_database_code               4506788