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_4335438
_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         Ag0.57(NH4)3(UO2)(B2P2.76As2.24O20H1.43)
_chemical_formula_sum            'Ag2.28 As8.96 B8 H52.72 N12 O96 P11.04 U8'
_chemical_formula_weight         5006.7
_chemical_name_common
'Ammounium silver uranyl borophosphate arsenate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.109(3)
_cell_length_b                   12.353(6)
_cell_length_c                   14.678(4)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.18
_cell_volume                     2195.6(13)
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70895
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    18.893
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    3.747
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.375
_refine_diff_density_min         -5.617
_refine_diff_density_rms         0.480
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0218P)^2^+171.5863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                2633
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400214x_si_002_3.cif
_cod_data_source_block           AgNBPU-3
_cod_original_cell_volume        2195.7(13)
_cod_original_formula_sum        'Ag2.28 As8.96 B8 N12 O96 P11.04 U8 H52.72'
_cod_database_code               4335438