Polymeric Structure of Oxalato-Bridged Complexes of Tetravalent Actinides Th, U, Np and Pu
Grigory Andreev; Nina Budantseva; Aleksander Fedoseev; Philippe Moisy; Inorganic Chemistry 50 (2011) 11481–11486; doi:10.1021/ic201313g

data_4326856
_publ_section_title
;
 Polymeric Structure of Oxalato-Bridged Complexes of Tetravalent Actinides
 Th, U, Np and Pu
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11481
_journal_page_last               11486
_journal_paper_doi               10.1021/ic201313g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C12 H28 N12 O18 Th'
_chemical_formula_weight         860.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 118.1610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5854(5)
_cell_length_b                   12.0780(3)
_cell_length_c                   12.9363(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2697.87(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18387
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    5.630
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.636
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3158
_reflns_number_total             3592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201313g_si_001_1.cif
_cod_data_source_block           th
_cod_original_cell_volume        2697.87(11)
_cod_database_code               4326856