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_4506791
_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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.0300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3566(2)
_cell_length_b                   8.4626(2)
_cell_length_c                   16.7062(4)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.343
_cell_measurement_theta_min      2.445
_cell_volume                     896.46(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18917
_diffrn_reflns_theta_full        36.38
_diffrn_reflns_theta_max         36.38
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    18.111
_exptl_absorpt_correction_T_max  0.1354
_exptl_absorpt_correction_T_min  0.1020
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00359(15)
_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   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0238P)^2^+1.8729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                1605
_reflns_number_total             2112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300853f_si_004.cif
_cod_data_source_block           auft049
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506791