#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/54/4335438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4335438
loop_
_publ_author_name
'Shijun Wu'
'Matthew J. Polinski'
'Thomas Malcherek'
'Ulrich Bismayer'
'Martina Klinkenberg'
'Giuseppe Modolo'
'Dirk Bosbach'
'Wulf Depmeier'
'Thomas E. Albrecht-Schmitt'
'Evgeny V. Alekseev'
_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/[σ²(Fo²)+(0.0218P)²+171.5863P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U -0.86521(7) 0.2500 0.26783(5) 0.0136(2) Uani 1 2 d S
U2 U -0.92435(8) -0.2500 0.25667(6) 0.0199(2) Uani 1 2 d S
As1 As -0.9809(2) 0.01576(19) 0.14338(17) 0.0096(5) Uani 0.32 1 d P
P1 P -0.9809(2) 0.01576(19) 0.14338(17) 0.0096(5) Uani 0.68 1 d P
As2 As -0.84016(14) -0.01118(14) 0.38554(13) 0.0148(4) Uani 0.80 1 d P
P2 P -0.84016(14) -0.01118(14) 0.38554(13) 0.0148(4) Uani 0.20 1 d P
P3 P -0.6406(5) 0.2500 0.4302(3) 0.0118(10) Uani 1 2 d S
B1 B -0.6482(13) 0.0383(12) 0.4847(10) 0.009(3) Uani 1 1 d U
Ag1 Ag -0.8783(8) 0.2500 0.5301(5) 0.155(5) Uani 0.57 2 d SP
O1 O -0.8872(8) -0.0157(8) 0.0717(6) 0.0092(19) Uani 1 1 d U
O2 O -0.7670(8) 0.0183(9) 0.4797(7) 0.014(2) Uani 1 1 d .
O3 O -0.8149(19) -0.2500 0.1763(13) 0.035(5) Uani 1 2 d S
O4 O -0.9753(10) -0.0710(9) 0.2187(8) 0.022(2) Uani 1 1 d .
O5 O -1.0977(10) 0.0131(10) 0.0934(8) 0.022(3) Uani 1 1 d .
O6 O -0.6190(9) 0.1516(8) 0.4937(7) 0.013(2) Uani 1 1 d .
O7 O -0.9733(9) 0.1325(9) 0.1787(7) 0.016(2) Uani 1 1 d .
O8 O -0.7568(13) 0.2500 0.1849(12) 0.023(4) Uani 1 2 d S
O9 O -0.8073(10) 0.0718(8) 0.3037(8) 0.018(2) Uani 1 1 d .
O10 O -0.9680(10) 0.0048(12) 0.4195(9) 0.030(3) Uani 1 1 d .
O11 O -0.9787(19) 0.2500 0.3495(14) 0.036(5) Uani 1 2 d S
O12 O -1.0280(19) -0.2500 0.3418(16) 0.042(5) Uani 1 2 d S
O13 O -0.8160(10) -0.1358(9) 0.3548(9) 0.023(3) Uani 1 1 d .
O14 O -0.7681(19) 0.2500 0.4084(16) 0.040(5) Uani 1 2 d S
O15 O -0.568(3) 0.2500 0.351(2) 0.086(13) Uani 1 2 d S
N1 N -1.1300(17) 0.2500 0.0495(16) 0.025(5) Uani 1 2 d S
N2 N -1.1649(14) 0.036(2) 0.3261(12) 0.047(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 U1 O11 178.2(9) . .
O8 U1 O7 91.7(5) . 8_565
O11 U1 O7 86.9(7) . 8_565
O8 U1 O7 91.7(5) . .
O11 U1 O7 86.9(7) . .
O7 U1 O7 76.2(5) 8_565 .
O8 U1 O9 86.2(4) . .
O11 U1 O9 94.4(4) . .
O7 U1 O9 149.5(4) 8_565 .
O7 U1 O9 73.4(4) . .
O8 U1 O9 86.2(4) . 8_565
O11 U1 O9 94.4(4) . 8_565
O7 U1 O9 73.4(4) 8_565 8_565
O7 U1 O9 149.5(4) . 8_565
O9 U1 O9 136.6(5) . 8_565
O8 U1 O14 103.2(8) . .
O11 U1 O14 78.6(10) . .
O7 U1 O14 139.4(3) 8_565 .
O7 U1 O14 139.4(3) . .
O9 U1 O14 70.1(3) . .
O9 U1 O14 70.1(3) 8_565 .
O12 U2 O3 176.8(11) . .
O12 U2 O15 86.9(13) . 6_556
O3 U2 O15 96.3(13) . 6_556
O12 U2 O4 88.9(4) . 8
O3 U2 O4 92.2(4) . 8
O15 U2 O4 69.4(3) 6_556 8
O12 U2 O4 88.9(4) . .
O3 U2 O4 92.2(4) . .
O15 U2 O4 69.4(3) 6_556 .
O4 U2 O4 138.8(6) 8 .
O12 U2 O13 87.9(7) . .
O3 U2 O13 89.5(7) . .
O15 U2 O13 143.7(3) 6_556 .
O4 U2 O13 146.4(4) 8 .
O4 U2 O13 74.6(4) . .
O12 U2 O13 87.9(7) . 8
O3 U2 O13 89.5(7) . 8
O15 U2 O13 143.7(3) 6_556 8
O4 U2 O13 74.6(4) 8 8
O4 U2 O13 146.4(4) . 8
O13 U2 O13 71.8(5) . 8
O7 As1 O4 114.1(6) . .
O7 As1 O5 103.2(6) . .
O4 As1 O5 110.8(7) . .
O7 As1 O1 114.1(6) . .
O4 As1 O1 105.8(6) . .
O5 As1 O1 108.8(6) . .
O9 As2 O13 110.3(6) . .
O9 As2 O10 112.3(6) . .
O13 As2 O10 111.6(7) . .
O9 As2 O2 110.0(5) . .
O13 As2 O2 109.7(6) . .
O10 As2 O2 102.8(6) . .
O15 P3 O6 112.3(10) . .
O15 P3 O6 112.3(10) . 8_565
O6 P3 O6 102.9(8) . 8_565
O15 P3 O14 115(2) . .
O6 P3 O14 106.7(7) . .
O6 P3 O14 106.7(7) 8_565 .
O5 B1 O6 113.1(12) 3 .
O5 B1 O2 107.6(12) 3 .
O6 B1 O2 114.1(12) . .
O5 B1 O1 111.0(12) 3 7_456
O6 B1 O1 106.4(11) . 7_456
O2 B1 O1 104.3(11) . 7_456
O12 Ag1 O14 174.4(10) 5_356 .
B1 O1 As1 130.8(9) 7_455 .
B1 O2 As2 126.6(9) . .
As1 O4 U2 146.3(7) . .
B1 O5 As1 138.5(10) 3_455 .
B1 O6 P3 131.3(9) . .
As1 O7 U1 143.2(6) . .
As2 O9 U1 132.6(6) . .
U2 O12 Ag1 166.0(14) . 5_356
As2 O13 U2 128.4(6) . .
P3 O14 Ag1 115.0(13) . .
P3 O14 U1 131.4(14) . .
Ag1 O14 U1 113.6(10) . .
P3 O15 U2 169(3) . 6_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O8 1.791(16) .
U1 O11 1.82(2) .
U1 O7 2.352(10) 8_565
U1 O7 2.352(10) .
U1 O9 2.370(10) .
U1 O9 2.370(11) 8_565
U1 O14 2.38(2) .
U2 O12 1.77(2) .
U2 O3 1.77(2) .
U2 O15 2.35(2) 6_556
U2 O4 2.362(11) 8
U2 O4 2.362(11) .
U2 O13 2.406(12) .
U2 O13 2.406(11) 8
As1 O7 1.535(11) .
As1 O4 1.542(12) .
As1 O5 1.593(11) .
As1 O1 1.597(10) .
As2 O9 1.628(11) .
As2 O13 1.631(12) .
As2 O10 1.638(13) .
As2 O2 1.682(10) .
P3 O15 1.46(2) .
P3 O6 1.553(10) .
P3 O6 1.553(10) 8_565
P3 O14 1.58(2) .
B1 O5 1.447(18) 3
B1 O6 1.450(18) .
B1 O2 1.463(17) .
B1 O1 1.502(17) 7_456
Ag1 O12 2.20(2) 5_356
Ag1 O14 2.23(3) .
O1 B1 1.502(17) 7_455
O5 B1 1.447(18) 3_455
O12 Ag1 2.20(2) 5_356
O15 U2 2.35(3) 6_666
