#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/73/7217398.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_7217398
loop_
_publ_author_name
'Smith, P. A.'
'Burns, P. C.'
_publ_section_title
;
 Ionothermal effects on low-dimensionality uranyl compounds using task
 specific ionic liquids
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7244
_journal_paper_doi               10.1039/C4CE00512K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C5 H11 As N O8 U'
_chemical_formula_sum            'C5 H11 As N O8 U'
_chemical_formula_weight         526.10
_chemical_name_systematic        AsC5H12NO8U
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.747(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1671(16)
_cell_length_b                   14.704(3)
_cell_length_c                   11.157(3)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.30
_cell_volume                     1167.6(5)
_computing_cell_refinement       'APEX2 (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SADABS-2012/1 (Bruker,2012)'
_computing_molecular_graphics    'CrystalMaker 8.7 Software Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11720
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.740
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.993
_exptl_crystal_description       Needle
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0135P)²+3.5680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2204
_reflns_number_total             2385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7216548
_cod_data_source_file            c4ce00512k2.cif
_cod_data_source_block           p21c_a
_cod_original_cell_volume        1167.6(4)
_cod_database_code               7217398
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.22260(2) 0.05023(2) 0.84301(2) 0.00954(5) Uani 1 1 d . .
As1 As 0.72008(5) -0.01883(3) 0.83527(3) 0.01061(8) Uani 1 1 d . .
O6 O 0.9078(4) 0.04918(18) 0.8396(2) 0.0146(6) Uani 1 1 d . .
O8 O 0.7076(4) -0.0865(2) 0.7087(2) 0.0191(6) Uani 1 1 d . .
O2 O 0.2159(3) 0.16788(18) 0.8048(2) 0.0147(6) Uani 1 1 d . .
O3 O 0.1605(4) 0.00969(19) 0.6402(2) 0.0171(6) Uani 1 1 d . .
O1 O 0.2342(4) -0.06813(18) 0.8789(2) 0.0167(6) Uani 1 1 d . .
O5 O 0.5295(4) 0.04719(18) 0.8147(2) 0.0158(6) Uani 1 1 d . .
O4 O 0.0147(4) -0.1248(2) 0.6131(3) 0.0215(6) Uani 1 1 d . .
O7 O 0.7232(4) -0.08569(19) 0.9565(2) 0.0156(6) Uani 1 1 d . .
N1 N 0.3069(4) -0.1916(2) 0.4787(3) 0.0138(7) Uani 1 1 d . .
C2 C 0.3207(6) -0.2582(3) 0.5816(4) 0.0231(9) Uani 1 1 d . .
H1 H 0.4309 -0.2437 0.6390 0.035 Uiso 1 1 calc R U
H2 H 0.3330 -0.3199 0.5504 0.035 Uiso 1 1 calc R U
H3 H 0.2072 -0.2543 0.6224 0.035 Uiso 1 1 calc R U
C5 C 0.1427(5) -0.0711(3) 0.5980(3) 0.0157(8) Uani 1 1 d . .
C4 C 0.3006(5) -0.0955(3) 0.5239(3) 0.0156(8) Uani 1 1 d . .
H4 H 0.2922 -0.0543 0.4533 0.019 Uiso 1 1 calc R U
H5 H 0.4214 -0.0826 0.5736 0.019 Uiso 1 1 calc R U
C1 C 0.1384(6) -0.2126(3) 0.3900(4) 0.0212(9) Uani 1 1 d . .
H6 H 0.0243 -0.2074 0.4301 0.032 Uiso 1 1 calc R U
H7 H 0.1489 -0.2746 0.3594 0.032 Uiso 1 1 calc R U
H8 H 0.1321 -0.1694 0.3227 0.032 Uiso 1 1 calc R U
C3 C 0.4820(6) -0.2014(3) 0.4172(4) 0.0229(9) Uani 1 1 d . .
H9 H 0.4788 -0.1574 0.3510 0.034 Uiso 1 1 calc R U
H10 H 0.4884 -0.2631 0.3850 0.034 Uiso 1 1 calc R U
H11 H 0.5927 -0.1899 0.4756 0.034 Uiso 1 1 calc R U
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'
As As 0.0499 2.0058 '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'
H H 0.0000 0.0000 '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
O2 U1 O1 178.49(12) . .
O2 U1 O6 90.22(10) . 1_455
O1 U1 O6 90.98(11) . 1_455
O2 U1 O5 89.15(10) . .
O1 U1 O5 89.52(11) . .
O6 U1 O5 170.94(10) 1_455 .
O2 U1 O7 90.55(11) . 3_657
O1 U1 O7 90.27(11) . 3_657
O6 U1 O7 94.16(9) 1_455 3_657
O5 U1 O7 94.88(10) . 3_657
O2 U1 O3 91.10(11) . .
O1 U1 O3 88.11(11) . .
O6 U1 O3 84.57(10) 1_455 .
O5 U1 O3 86.41(10) . .
O7 U1 O3 177.92(9) 3_657 .
O7 As1 O5 112.74(13) . .
O7 As1 O6 113.21(13) . .
O5 As1 O6 107.38(13) . .
O7 As1 O8 108.59(14) . .
O5 As1 O8 105.10(13) . .
O6 As1 O8 109.48(13) . .
As1 O6 U1 143.66(15) . 1_655
C5 O3 U1 126.5(2) . .
As1 O5 U1 141.89(15) . .
As1 O7 U1 130.01(15) . 3_657
C1 N1 C4 111.2(3) . .
C1 N1 C2 110.2(3) . .
C4 N1 C2 111.0(3) . .
C1 N1 C3 109.2(3) . .
C4 N1 C3 107.6(3) . .
C2 N1 C3 107.6(3) . .
O4 C5 O3 125.9(4) . .
O4 C5 C4 122.4(3) . .
O3 C5 C4 111.8(3) . .
N1 C4 C5 117.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.781(3) .
U1 O1 1.786(3) .
U1 O6 2.252(3) 1_455
U1 O5 2.259(3) .
U1 O7 2.286(3) 3_657
U1 O3 2.331(3) .
As1 O7 1.670(3) .
As1 O5 1.670(3) .
As1 O6 1.673(3) .
As1 O8 1.721(3) .
O6 U1 2.252(3) 1_655
O3 C5 1.279(5) .
O4 C5 1.237(5) .
O7 U1 2.286(3) 3_657
N1 C1 1.500(5) .
N1 C4 1.502(5) .
N1 C2 1.503(5) .
N1 C3 1.507(5) .
C5 C4 1.520(5) .
