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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/93/2009378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009378
loop_
_publ_author_name
'Nierlich, M.'
'Sabattie, J.-M.'
'Keller, N.'
'Lance, M.'
'Vigner, J.-D.'
_publ_section_title
;
 Inclusion complex between uranyl and an azacrown; structure of
 [UO₂(18-azacrown-6)]²⁺.2CF₃SO₃^{-^}
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              52
_journal_page_last               54
_journal_paper_doi               10.1107/S0108270193006717
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H30 N6,U O2,2(C F3 S O3)'
_chemical_formula_sum            'C14 H30 F6 N6 O8 S2 U'
_chemical_formula_weight         826.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.78(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.233(6)
_cell_length_b                   11.551(9)
_cell_length_c                   17.416(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2643(3)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2963
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        -4.9%_in_36_h_linearly_corrected
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.06
_exptl_absorpt_correction_T_max  1.118
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.456
_refine_ls_goodness_of_fit_obs   4.3
_refine_ls_hydrogen_treatment    'H-atom parameters not introduced'
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1744
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1744
_reflns_number_total             2450
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1044.cif
_cod_data_source_block           du1044_structure_1_of_1
_cod_original_cell_volume        2643(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009378
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
U .12882(4) .11990(5) .39186(3) 0
S(1) .2576(4) .1141(5) .0889(3) 0
S(2) .6858(4) .0455(5) .3169(3) 0
F(11) .1100(10) -.0250(10) .0571(9) 0
F(12) .0788(9) .1550(10) .0241(9) 0
F(13) .1670(10) .0530(10) -.0434(7) 0
F(21) .5350(10) .1760(10) .2660(9) 0
F(22) .6740(10) .2670(10) .2965(9) 0
F(23) .5890(10) .2030(10) .3831(8) 0
O(1) .1935(8) .2229(9) .3436(6) 0
O(2) .0585(8) .0112(9) .4325(6) 0
O(11) .2880(10) .2200(10) .0502(8) 0
O(12) .3230(10) .0160(10) .0848(9) 0
O(13) .2200(10) .1300(10) .1611(6) 0
O(21) .6120(10) -.0360(10) .3391(9) 0
O(22) .7740(10) .0600(10) .3726(8) 0
O(23) .7080(10) .0370(10) .2380(8) 0
N(1) .1050(10) .0080(10) .2619(9) 1
N(4) -.0420(10) .1600(10) .3042(9) 1
N(7) .0270(10) .314(2) .4220(10) 1
N(10) .1190(10) .179(2) .5440(10) 1
N(13) .2910(10) .123(2) .4950(10) 1
N(16) .2640(10) -.0500(10) .3797(9) 1
C(2) .002(2) -.011(2) .2310(10) 2
C(3) -.0460(10) .104(2) .2230(10) 2
C(5) -.069(2) .279(2) .2940(10) 2
C(6) -.075(2) .320(2) .3740(10) 2
C(8) .029(2) .347(2) .5010(10) 2
C(9) .030(2) .246(2) .5480(10) 2
C(10) .151(2) .075(2) .0250(10) 0
C(11) .209(2) .233(2) .5800(10) 2
C(12) .293(2) .234(2) .5350(10) 2
C(14) .376(2) .109(2) .4470(10) 2
C(15) .371(2) -.024(2) .4190(10) 2
C(17) .273(2) -.087(2) .3020(10) 2
C(18) .1640(10) -.110(2) .2650(10) 2
C(20) .618(2) .178(2) .3140(10) 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) U O(2) 174.9(5) yes
N(1) U N(4) 64.7(5) yes
N(4) U N(7) 63.4(6) yes
N(10) U N(13) 57.7(6) yes
C(2) N(1) C(18) 109(2) yes
C(6) N(7) C(8) 116(2) yes
C(12) N(13) C(14) 113(2) yes
N(1) C(2) C(3) 106(2) yes
N(4) C(5) C(6) 104(2) yes
N(7) C(8) C(9) 110(2) yes
N(10) C(11) C(12) 115(2) yes
N(13) C(14) C(15) 105(2) yes
N(16) C(17) C(18) 106(2) yes
O(11) S(1) O(12) 115.6(8) yes
O(11) S(1) O(13) 116.1(9) yes
O(11) S(1) C(10) 100.0(10) yes
O(12) S(1) O(13) 115.0(10) yes
O(12) S(1) C(10) 102.0(10) yes
O(13) S(1) C(10) 105.0(10) yes
S(1) C(10) F(11) 106(2) yes
S(1) C(10) F(12) 111(2) yes
S(1) C(10) F(13) 116(2) yes
F(11) C(10) F(12) 105(2) yes
F(11) C(10) F(13) 108(2) yes
F(12) C(10) F(13) 109(2) yes
O(1) U N(1) 86.2(5) yes
N(1) U N(16) 65.0(5) yes
N(7) U N(10) 61.7(6) yes
N(13) U N(16) 64.3(6) yes
C(3) N(4) C(5) 108(2) yes
C(9) N(10) C(11) 114(2) yes
C(15) N(16) C(17) 108(2) yes
C(2) C(3) N(4) 109(2) yes
C(5) C(6) N(7) 111(2) yes
C(8) C(9) N(10) 112(2) yes
C(11) C(12) N(13) 106(2) yes
C(14) C(15) N(16) 109(2) yes
C(17) C(18) N(1) 108(2) yes
O(21) S(2) O(22) 114.8(9) yes
O(21) S(2) O(23) 115.0(10) yes
O(21) S(2) C(20) 102.0(10) yes
O(22) S(2) O(23) 114.0(10) yes
O(22) S(2) C(20) 107.0(10) yes
O(23) S(2) C(20) 101.0(10) yes
S(2) C(20) F(21) 113(2) yes
S(2) C(20) F(22) 113(2) yes
S(2) C(20) F(23) 111(2) yes
F(21) C(20) F(22) 109(2) yes
F(21) C(20) F(23) 106(2) yes
F(22) C(20) F(23) 105(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.43(2) yes
N(4) C(3) 1.56(2) yes
N(7) C(6) 1.52(3) yes
N(10) C(9) 1.41(3) yes
N(13) C(12) 1.45(3) yes
N(16) C(15) 1.53(3) yes
C(2) C(3) 1.47(3) yes
C(8) C(9) 1.42(3) yes
C(14) C(15) 1.62(3) yes
U O(1) 1.740(10) yes
U N(1) 2.59(2) yes
U N(7) 2.70(2) yes
U N(13) 2.63(2) yes
S(1) O(11) 1.480(10) yes
S(1) O(12) 1.440(10) yes
S(1) O(13) 1.42(2) yes
S(1) C(10) 1.74(3) yes
C(10) F(11) 1.42(3) yes
C(10) F(12) 1.33(3) yes
C(10) F(13) 1.27(3) yes
N(1) C(18) 1.56(2) yes
N(4) C(5) 1.43(3) yes
N(7) C(8) 1.43(3) yes
N(10) C(11) 1.42(3) yes
N(13) C(14) 1.49(3) yes
N(16) C(17) 1.43(2) yes
C(5) C(6) 1.48(3) yes
C(11) C(12) 1.43(3) yes
C(17) C(18) 1.54(3) yes
U O(2) 1.760(10) yes
U N(4) 2.61(2) yes
U N(10) 2.76(2) yes
U N(16) 2.68(2) yes
S(2) O(21) 1.440(10) yes
S(2) O(22) 1.440(10) yes
S(2) O(23) 1.440(10) yes
S(2) C(20) 1.77(2) yes
C(20) F(21) 1.30(3) yes
C(20) F(22) 1.33(2) yes
C(20) F(23) 1.34(3) yes
