Synthesis and X-ray Crystallography of [Mg(H2O)6][AnO2(C2H5COO)3]2 (An = U, Np, or Pu).
Serezhkin, Viktor N.; Grigoriev, Mikhail S.; Abdulmyanov, Aleksey R.; Fedoseev, Aleksandr M.; Savchenkov, Anton V.; Serezhkina, Larisa B.; Inorganic chemistry 55 (2016) 7688–7693; doi:10.1021/acs.inorgchem.6b01154

data_4348398
_publ_section_title
;
 Synthesis and X-ray Crystallography of [Mg(H2O)6][AnO2(C2H5COO)3]2 (An =
 U, Np, or Pu).
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7688
_journal_page_last               7693
_journal_paper_doi               10.1021/acs.inorgchem.6b01154
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C9 H15 Np O8), H12 Mg O6'
_chemical_formula_sum            'C18 H42 Mg Np2 O22'
_chemical_formula_weight         1108.82
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.0085(4)
_cell_length_b                   21.0085
_cell_length_c                   26.4223(5)
_cell_measurement_reflns_used    6934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.018
_cell_volume                     10099.3(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32095
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         4.080
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+21.0373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5377
_reflns_number_total             6541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01154_si_002.cif
_cod_data_source_block           MgNp
_cod_original_cell_volume        10099.3(4)
_cod_database_code               4348398
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.521
_shelxl_version_number           2014-3
_shelx_res_checksum              5233
_shelx_hkl_checksum              29369