Crystal Growth, Structural Characterization, and Magnetic Properties of New Uranium(IV) Containing Mixed Metal Oxalates: Na2U2M(C2O4)6(H2O)4 (M = Mn2+, Fe2+, Co2+, and Zn2+)
Jeongho Yeon; Mark D. Smith; Athena S. Sefat; Hans-Conrad zur Loye; Inorganic Chemistry 52 (2013) 2199–2207; doi:10.1021/ic3026733

data_4333943
_publ_section_title
;
 Crystal Growth, Structural Characterization, and Magnetic Properties of
 New Uranium(IV) Containing Mixed Metal Oxalates: Na2U2M(C2O4)6(H2O)4 (M =
 Mn2+, Fe2+, Co2+, and Zn2+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2199
_journal_page_last               2207
_journal_paper_doi               10.1021/ic3026733
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C12 H8 Mn Na2 O28 U2'
_chemical_formula_sum            'C12 H8 Mn Na2 O28 U2'
_chemical_formula_weight         1177.16
_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                75.2950(10)
_cell_angle_beta                 85.2310(10)
_cell_angle_gamma                68.8200(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4556(5)
_cell_length_b                   7.9032(6)
_cell_length_c                   12.7572(9)
_cell_measurement_reflns_used    7543
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.085
_cell_measurement_theta_min      2.848
_cell_volume                     587.00(8)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3872
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    14.464
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.330
_exptl_crystal_description       plate
_exptl_crystal_F_000             535
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.246
_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     219
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                3434
_reflns_number_total             3455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3026733_si_002_1.cif
_cod_data_source_block           Na2U2Mn(C2O4)6(H2O)4
_cod_database_code               4333943