#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217153.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_7217153
loop_
_publ_author_name
'Wylie, E. M.'
'Smith, P. A.'
'Peruski, K. M.'
'Smith, J. S.'
'Dustin, M. K.'
'Burns, P. C.'
_publ_section_title
;
 Effects of ionic liquid media on the cation selectivity of uranyl
 structural units in five new compounds produced using the ionothermal
 technique
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7236
_journal_paper_doi               10.1039/C4CE00270A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C8 O22 P4 U3, 2(C6 N2)'
_chemical_formula_structural     (C6H11N2)2[(UO2)3(C2H5PO4)4]
_chemical_formula_sum            'C20 N4 O22 P4 U3'
_chemical_formula_weight         1486.21
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.758(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.954(7)
_cell_length_b                   10.264(7)
_cell_length_c                   19.566(14)
_cell_measurement_reflns_used    823
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.14
_cell_volume                     1957(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER AXS Apex-2 CCD-4k'
_diffrn_measurement_method       'phi-omega scan'
_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  0.1369
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22325
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    12.628
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.486
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                1909
_reflns_number_total             4427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00270a2.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7217153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.5000 0.5000 0.0000 0.01873(18) Uani 1 2 d S
U2 U 0.82830(5) 0.50495(6) 0.25424(3) 0.02216(16) Uani 1 1 d .
P1 P 0.6467(4) 0.7389(4) 0.1272(2) 0.0236(11) Uani 1 1 d .
P2 P 0.6980(5) 0.2702(4) 0.1210(2) 0.0334(13) Uani 1 1 d .
O1 O 0.5752(12) 0.3398(9) 0.0794(6) 0.039(3) Uani 1 1 d .
O2 O 0.5315(11) 0.6514(9) 0.0890(5) 0.027(3) Uani 1 1 d .
O3 O 0.7605(11) 0.6639(10) 0.1729(6) 0.032(3) Uani 1 1 d .
O4 O 0.6703(10) 0.5217(10) -0.0113(5) 0.031(3) Uani 1 1 d .
O5 O 0.6571(10) 0.4729(9) 0.2629(6) 0.035(3) Uani 1 1 d .
O6 O 0.5867(11) 0.8436(9) 0.1682(5) 0.027(3) Uani 1 1 d .
O7 O 0.6545(12) 0.1593(11) 0.1614(6) 0.042(3) Uani 1 1 d .
O8 O 0.9992(10) 0.5342(9) 0.2450(5) 0.032(3) Uani 1 1 d .
O9 O 0.2803(12) 1.1915(10) -0.0723(6) 0.036(3) Uani 1 1 d .
O10 O 0.7993(12) 0.3596(10) 0.1644(6) 0.040(3) Uani 1 1 d .
O11 O 0.7680(15) 0.2130(12) 0.0622(7) 0.057(4) Uani 1 1 d .
N1 N 1.4112(16) 0.2032(14) 0.3856(8) 0.050(4) Uiso 1 1 d .
N2 N 1.3366(15) 0.3432(13) 0.3029(8) 0.043(4) Uiso 1 1 d .
C1 C 0.3753(18) 1.1038(18) -0.0203(9) 0.045(5) Uiso 1 1 d .
C2 C 1.225(2) 0.3167(18) 0.3319(10) 0.050(5) Uiso 1 1 d .
C3 C 1.4525(17) 0.2810(16) 0.3350(9) 0.038(4) Uiso 1 1 d .
C4 C 1.272(2) 0.2268(19) 0.3808(11) 0.056(5) Uiso 1 1 d .
C5 C 1.330(2) 0.4414(19) 0.2408(11) 0.060(6) Uiso 1 1 d .
C6 C 1.508(2) 0.1163(19) 0.4294(10) 0.057(6) Uiso 1 1 d .
C7 C 0.312(2) 1.097(2) 0.0452(11) 0.065(6) Uiso 1 1 d .
C8 C 1.292(3) 0.358(2) 0.1805(14) 0.096(9) Uiso 1 1 d .
C10 C 0.884(4) 0.152(4) 0.0749(19) 0.153(14) Uiso 1 1 d D
C9 C 1.001(4) 0.116(4) 0.120(2) 0.22(2) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
O4 U1 O4 179.999(1) . 3_665
O4 U1 O1 89.2(4) . .
O4 U1 O1 90.8(4) 3_665 .
O4 U1 O1 90.8(4) . 3_665
O4 U1 O1 89.2(4) 3_665 3_665
O1 U1 O1 179.999(1) . 3_665
O4 U1 O2 91.4(4) . .
O4 U1 O2 88.6(4) 3_665 .
O1 U1 O2 89.8(4) . .
O1 U1 O2 90.2(4) 3_665 .
O4 U1 O2 88.6(4) . 3_665
O4 U1 O2 91.4(4) 3_665 3_665
O1 U1 O2 90.2(4) . 3_665
O1 U1 O2 89.8(4) 3_665 3_665
O2 U1 O2 179.999(1) . 3_665
O8 U2 O5 179.0(5) . .
O8 U2 O7 91.4(4) . 2_655
O5 U2 O7 89.5(4) . 2_655
O8 U2 O10 90.3(5) . .
O5 U2 O10 88.8(4) . .
O7 U2 O10 175.7(4) 2_655 .
O8 U2 O3 87.8(4) . .
O5 U2 O3 92.6(4) . .
O7 U2 O3 88.6(4) 2_655 .
O10 U2 O3 87.6(4) . .
O8 U2 O6 87.5(4) . 2_645
O5 U2 O6 92.0(4) . 2_645
O7 U2 O6 93.4(4) 2_655 2_645
O10 U2 O6 90.5(4) . 2_645
O3 U2 O6 175.0(4) . 2_645
O3 P1 O2 112.9(6) . .
O3 P1 O6 112.0(7) . .
O2 P1 O6 109.5(6) . .
O3 P1 O9 103.9(7) . 3_675
O2 P1 O9 109.6(7) . 3_675
O6 P1 O9 108.7(6) . 3_675
O10 P2 O7 113.6(7) . .
O10 P2 O1 113.3(7) . .
O7 P2 O1 110.9(7) . .
O10 P2 O11 107.3(8) . .
O7 P2 O11 108.7(7) . .
O1 P2 O11 102.3(8) . .
P2 O1 U1 146.0(7) . .
P1 O2 U1 137.6(7) . .
P1 O3 U2 149.3(7) . .
P1 O6 U2 136.3(6) . 2_655
P2 O7 U2 157.9(8) . 2_645
C1 O9 P1 114.1(10) . 3_675
P2 O10 U2 143.7(8) . .
C10 O11 P2 123(2) . .
C4 N1 C3 106.6(16) . .
C4 N1 C6 132.7(17) . .
C3 N1 C6 120.7(17) . .
C3 N2 C2 113.5(16) . .
C3 N2 C5 124.1(15) . .
C2 N2 C5 122.3(15) . .
O9 C1 C7 106.0(14) . .
C4 C2 N2 103.7(17) . .
N2 C3 N1 104.6(16) . .
C2 C4 N1 111.4(18) . .
C8 C5 N2 102.6(17) . .
O11 C10 C9 150(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O4 1.768(10) .
U1 O4 1.768(10) 3_665
U1 O1 2.281(11) .
U1 O1 2.281(11) 3_665
U1 O2 2.308(9) .
U1 O2 2.308(9) 3_665
U2 O8 1.772(10) .
U2 O5 1.777(10) .
U2 O7 2.269(11) 2_655
U2 O10 2.278(11) .
U2 O3 2.283(10) .
U2 O6 2.289(10) 2_645
P1 O3 1.504(11) .
P1 O2 1.526(11) .
P1 O6 1.533(11) .
P1 O9 1.584(12) 3_675
P2 O10 1.494(12) .
P2 O7 1.499(12) .
P2 O1 1.504(12) .
P2 O11 1.575(14) .
O6 U2 2.289(10) 2_655
O7 U2 2.269(11) 2_645
O9 C1 1.53(2) .
O9 P1 1.584(12) 3_675
O11 C10 1.29(4) .
N1 C4 1.39(2) .
N1 C3 1.40(2) .
N1 C6 1.46(2) .
N2 C3 1.36(2) .
N2 C2 1.37(2) .
N2 C5 1.57(2) .
C1 C7 1.54(2) .
C2 C4 1.34(2) .
C5 C8 1.44(3) .
C10 C9 1.36(3) .
