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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109508.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_7109508
loop_
_publ_author_name
'Hao Wang'
'Ze Chang'
'Yue Li'
'Rong-Mei Wen'
'Xian-He Bu'
_publ_section_title
;
 Chiral uranyl-organic compounds assembled with achiral furandicarboxylic
 acid by spontaneous resolution
;
_journal_name_full               Chem.Commun.
_journal_page_first              6659
_journal_paper_doi               10.1039/c3cc42255k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C18 H12 Na2 O25 U2'
_chemical_formula_sum            'C18 H12 Na2 O25 U2'
_chemical_formula_weight         1150.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_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                   7.9674(16)
_cell_length_b                   17.755(4)
_cell_length_c                   21.296(4)
_cell_measurement_reflns_used    15418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.39
_cell_volume                     3012.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       ω
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13174
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.869
_exptl_absorpt_correction_T_max  0.1720
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi,1995
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+11.3794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2519
_reflns_number_total             2653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42255k.txt
_cod_data_source_block           1b
_cod_original_sg_symbol_Hall     'C 2c 2 '
_cod_original_sg_symbol_H-M      'C 2 2 21 '
_cod_database_code               7109508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -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
O6 O 0.6705(10) 0.8064(4) 0.6117(5) 0.046(2) Uani 1 1 d .
O5 O 0.8114(9) 0.8997(4) 0.5704(3) 0.0318(17) Uani 1 1 d .
C6 C 0.8007(14) 0.8304(6) 0.5869(5) 0.031(3) Uani 1 1 d .
U1 U 1.03057(5) 0.428378(19) 0.618092(18) 0.02538(13) Uani 1 1 d .
O4 O 0.9216(9) 0.5578(4) 0.6161(4) 0.0412(18) Uani 1 1 d .
O8 O 0.7518(10) 0.4388(5) 0.6714(4) 0.042(2) Uani 1 1 d .
O3 O 1.1722(10) 0.5445(4) 0.5747(4) 0.0356(19) Uani 1 1 d .
O7 O 0.8715(11) 0.3277(4) 0.6691(4) 0.043(2) Uani 1 1 d .
C5 C 0.9424(13) 0.7781(5) 0.5749(4) 0.026(2) Uani 1 1 d .
C8 C 0.6189(13) 0.3367(6) 0.7229(5) 0.031(3) Uani 1 1 d .
O9 O 0.9103(9) 0.7051(4) 0.5899(4) 0.0311(17) Uani 1 1 d .
O10 O 0.5000 0.3838(6) 0.7500 0.037(3) Uani 1 2 d S
O2 O 1.1346(11) 0.4463(4) 0.6897(4) 0.040(2) Uani 1 1 d .
O1 O 0.9280(9) 0.4104(4) 0.5462(3) 0.0345(18) Uani 1 1 d .
C2 C 1.0577(13) 0.6665(5) 0.5773(4) 0.029(3) Uani 1 1 d .
C1 C 1.0511(15) 0.5859(5) 0.5884(5) 0.032(3) Uani 1 1 d .
C4 C 1.0994(14) 0.7875(6) 0.5544(5) 0.032(3) Uani 1 1 d .
H4 H 1.1504 0.8318 0.5411 0.038 Uiso 1 1 calc R
C3 C 1.1730(13) 0.7121(6) 0.5577(5) 0.026(2) Uani 1 1 d .
H3 H 1.2829 0.6993 0.5476 0.032 Uiso 1 1 calc R
C7 C 0.7522(15) 0.3712(6) 0.6868(5) 0.032(3) Uani 1 1 d .
Na2 Na 0.8869(10) 1.0000 0.5000 0.0486(17) Uani 1 2 d S
Na1 Na 0.5000 0.6145(4) 0.7500 0.080(3) Uani 1 2 d SD
O1W O 1.0831(16) 0.9404(8) 0.4385(7) 0.109(5) Uani 1 1 d .
O2W O 0.445(3) 0.6752(8) 0.8337(6) 0.154(7) Uani 1 1 d D
C9 C 0.5725(17) 0.2639(7) 0.7324(5) 0.050(4) Uani 1 1 d .
H9 H 0.6288 0.2215 0.7177 0.060 Uiso 1 1 calc R
O3W O 0.262(3) 0.5724(14) 0.731(2) 0.50(4) Uani 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'
H H 0.0000 0.0000 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
C6 O6 U1 95.8(6) . 5_455
C6 O5 Na2 154.0(7) . .
C6 O5 U1 91.4(6) . 5_455
Na2 O5 U1 109.0(3) . 5_455
O6 C6 O5 120.2(9) . .
O6 C6 C5 119.7(9) . .
O5 C6 C5 120.2(10) . .
O6 C6 U1 58.5(5) . 5_455
O5 C6 U1 61.8(5) . 5_455
C5 C6 U1 176.4(8) . 5_455
O2 U1 O1 179.6(4) . .
O2 U1 O6 89.7(4) . 5_545
O1 U1 O6 90.1(3) . 5_545
O2 U1 O7 89.5(3) . .
O1 U1 O7 90.8(3) . .
O6 U1 O7 67.2(3) 5_545 .
O2 U1 O4 90.7(3) . .
O1 U1 O4 89.5(3) . .
O6 U1 O4 172.2(3) 5_545 .
O7 U1 O4 120.6(3) . .
O2 U1 O8 90.6(3) . .
O1 U1 O8 89.8(3) . .
O6 U1 O8 119.8(3) 5_545 .
O7 U1 O8 52.6(3) . .
O4 U1 O8 68.0(3) . .
O2 U1 O5 88.2(3) . 5_545
O1 U1 O5 91.4(3) . 5_545
O6 U1 O5 52.4(2) 5_545 5_545
O7 U1 O5 119.6(2) . 5_545
O4 U1 O5 119.9(2) . 5_545
O8 U1 O5 172.1(2) . 5_545
O2 U1 O3 87.6(3) . .
O1 U1 O3 92.1(3) . .
O6 U1 O3 120.0(2) 5_545 .
O7 U1 O3 172.2(2) . .
O4 U1 O3 52.3(2) . .
O8 U1 O3 120.1(3) . .
O5 U1 O3 67.6(2) 5_545 .
O2 U1 C6 87.5(4) . 5_545
O1 U1 C6 92.1(3) . 5_545
O6 U1 C6 25.7(3) 5_545 5_545
O7 U1 C6 92.8(3) . 5_545
O4 U1 C6 146.6(3) . 5_545
O8 U1 C6 145.4(3) . 5_545
O5 U1 C6 26.8(3) 5_545 5_545
O3 U1 C6 94.4(3) . 5_545
O2 U1 Na2 98.8(3) . 5_545
O1 U1 Na2 80.8(2) . 5_545
O6 U1 Na2 85.57(19) 5_545 5_545
O7 U1 Na2 151.56(19) . 5_545
O4 U1 Na2 86.71(18) . 5_545
O8 U1 Na2 153.1(2) . 5_545
O5 U1 Na2 34.64(17) 5_545 5_545
O3 U1 Na2 36.25(17) . 5_545
C6 U1 Na2 60.7(2) 5_545 5_545
C1 O4 U1 95.0(6) . .
C7 O8 U1 92.6(7) . .
C1 O3 Na2 151.2(7) . 5_545
C1 O3 U1 92.8(7) . .
Na2 O3 U1 106.5(3) 5_545 .
C7 O7 U1 94.2(6) . .
C4 C5 O9 111.8(9) . .
C4 C5 C6 133.7(9) . .
O9 C5 C6 114.4(9) . .
C9 C8 O10 108.9(10) . .
C9 C8 C7 132.9(11) . .
O10 C8 C7 117.9(9) . .
C5 O9 C2 105.4(8) . .
C8 O10 C8 106.0(12) 3_656 .
C3 C2 O9 110.8(8) . .
C3 C2 C1 134.0(10) . .
O9 C2 C1 115.1(9) . .
O3 C1 O4 119.9(9) . .
O3 C1 C2 120.9(11) . .
O4 C1 C2 119.0(9) . .
C5 C4 C3 104.2(10) . .
C2 C3 C4 107.6(10) . .
O8 C7 O7 120.5(10) . .
O8 C7 C8 123.0(10) . .
O7 C7 C8 116.5(10) . .
O1W Na2 O1W 94.3(8) 4_576 .
O1W Na2 O5 99.0(4) 4_576 .
O1W Na2 O5 100.6(4) . .
O1W Na2 O5 100.6(4) 4_576 4_576
O1W Na2 O5 99.0(4) . 4_576
O5 Na2 O5 151.0(5) . 4_576
O1W Na2 O3 170.8(4) 4_576 8_466
O1W Na2 O3 87.5(4) . 8_466
O5 Na2 O3 89.5(3) . 8_466
O5 Na2 O3 70.2(3) 4_576 8_466
O1W Na2 O3 87.5(4) 4_576 5_455
O1W Na2 O3 170.8(4) . 5_455
O5 Na2 O3 70.2(3) . 5_455
O5 Na2 O3 89.5(3) 4_576 5_455
O3 Na2 O3 92.2(5) 8_466 5_455
O1W Na2 U1 134.0(3) 4_576 8_466
O1W Na2 U1 105.7(4) . 8_466
O5 Na2 U1 116.7(3) . 8_466
O5 Na2 U1 36.4(2) 4_576 8_466
O3 Na2 U1 37.26(18) 8_466 8_466
O3 Na2 U1 79.1(3) 5_455 8_466
O1W Na2 U1 105.7(4) 4_576 5_455
O1W Na2 U1 134.0(3) . 5_455
O5 Na2 U1 36.4(2) . 5_455
O5 Na2 U1 116.7(3) 4_576 5_455
O3 Na2 U1 79.1(3) 8_466 5_455
O3 Na2 U1 37.26(19) 5_455 5_455
U1 Na2 U1 89.57(16) 8_466 5_455
O3W Na1 O3W 137.8(15) . 3_656
O3W Na1 O2W 99.2(15) . .
O3W Na1 O2W 101.8(12) 3_656 .
O3W Na1 O2W 101.8(12) . 3_656
O3W Na1 O2W 99.2(15) 3_656 3_656
O2W Na1 O2W 119.2(9) . 3_656
C8 C9 C9 108.0(7) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 C6 1.239(13) .
O6 U1 2.440(7) 5_455
O5 C6 1.282(12) .
O5 Na2 2.405(7) .
O5 U1 2.510(7) 5_455
C6 C5 1.484(14) .
C6 U1 2.846(10) 5_455
U1 O2 1.765(8) .
U1 O1 1.765(7) .
U1 O6 2.440(7) 5_545
U1 O7 2.446(8) .
U1 O4 2.458(6) .
U1 O8 2.502(7) .
U1 O5 2.510(7) 5_545
U1 O3 2.526(8) .
U1 C6 2.846(10) 5_545
U1 Na2 4.000(6) 5_545
O4 C1 1.289(14) .
O8 C7 1.244(14) .
O3 C1 1.247(12) .
O3 Na2 2.467(9) 5_545
O7 C7 1.281(13) .
C5 C4 1.336(15) .
C5 O9 1.359(11) .
C8 C9 1.360(16) .
C8 O10 1.389(12) .
C8 C7 1.447(15) .
O9 C2 1.386(12) .
O10 C8 1.389(12) 3_656
C2 C3 1.293(15) .
C2 C1 1.453(14) .
C4 C3 1.463(14) .
Na2 O1W 2.298(13) 4_576
Na2 O1W 2.298(13) .
Na2 O5 2.405(7) 4_576
Na2 O3 2.467(9) 8_466
Na2 O3 2.467(9) 5_455
Na2 U1 4.000(6) 8_466
Na2 U1 4.000(6) 5_455
Na1 O3W 2.075(10) .
Na1 O3W 2.075(10) 3_656
Na1 O2W 2.128(9) .
Na1 O2W 2.128(9) 3_656
C9 C9 1.38(3) 3_656
