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_4506790
_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_sum            'C14 H8 N2 O6 U'
_chemical_formula_weight         538.25
_chemical_melting_point          '(U O2 2+).  (C14 N2 O4 H8 2-)'
_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                95.950(10)
_cell_angle_beta                 90.627(10)
_cell_angle_gamma                107.037(11)
_cell_formula_units_Z            1
_cell_length_a                   5.1366(10)
_cell_length_b                   5.6106(11)
_cell_length_c                   12.944(2)
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.151
_cell_measurement_theta_min      3.843
_cell_volume                     354.41(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8780
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    11.483
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                1341
_reflns_number_total             1341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300853f_si_003.cif
_cod_data_source_block           teste_0m
_cod_original_cell_volume        354.43(12)
_cod_database_code               4506790