Novel Fundamental Building Blocks and Site Dependent Isomorphism in the First Actinide Borophosphates
Shijun Wu; Matthew J. Polinski; Thomas Malcherek; Ulrich Bismayer; Martina Klinkenberg; Giuseppe Modolo; Dirk Bosbach; Wulf Depmeier; Thomas E. Albrecht-Schmitt; Evgeny V. Alekseev; Inorganic Chemistry 52 (2013) 7881–7888; doi:10.1021/ic400214x

data_4335436
_publ_section_title
;
 Novel Fundamental Building Blocks and Site Dependent Isomorphism in the
 First Actinide Borophosphates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7881
_journal_page_last               7888
_journal_paper_doi               10.1021/ic400214x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Ag2(NH4)3(UO2)2[B3O(PO4)4(PO4H)2](H2O)
_chemical_formula_sum            'Ag2 B3 H16 N3 O30 P6 U2'
_chemical_formula_weight         1448.08
_chemical_name_common
'Ammounium silver uranyl borophosphate arsenate'
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.371(16)
_cell_angle_beta                 89.706(19)
_cell_angle_gamma                104.558(15)
_cell_formula_units_Z            2
_cell_length_a                   8.5058(17)
_cell_length_b                   9.2826(13)
_cell_length_c                   17.508(5)
_cell_measurement_reflns_used    6652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.27
_cell_volume                     1337.9(5)
_computing_cell_refinement       'Nonius EvalCCD'
_computing_data_collection       'Nonium Collect'
_computing_data_reduction        'Nonius EvalCCD'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92/WinGX
_diffrn_ambient_temperature      293(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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36672
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    13.997
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green-yellow
_exptl_crystal_density_diffrn    3.555
_exptl_crystal_description       Prism
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.976
_refine_diff_density_min         -3.507
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+27.5571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                5688
_reflns_number_total             6652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400214x_si_002_1.cif
_cod_data_source_block           AgNBPU-1
_cod_original_formula_sum        'Ag2 B3 N3 O30 P6 U2 H16'
_cod_database_code               4335436