#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:38:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180442 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/11/7211121.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_7211121
loop_
_publ_author_name
'Chen, Fei'
'Wang, Congzhi'
'Shi, Weiqun'
'Zhang, Miao'
'Liu, Caiming'
'Zhao, Yuliang'
'Chai, Zhifang'
_publ_section_title
;
 Two new uranyl fluoride complexes with UVIO--alkali (Na, Cs)
 interactions: Experimental and theoretical studies
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              8041
_journal_paper_doi               10.1039/c3ce41261j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'F5 O4 U2, Cs'
_chemical_formula_sum            'Cs F5 O4 U2'
_chemical_formula_weight         767.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            8
_cell_length_a                   12.1485(12)
_cell_length_b                   11.8621(13)
_cell_length_c                   12.3655(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1782.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5789
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    40.391
_exptl_crystal_density_diffrn    5.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_refine_diff_density_max         3.164
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.00062(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         976
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0273
_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)+(0.0400P)²+38.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                887
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41261j.txt
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7211121
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'
'-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
Cs1 Cs 0.27237(8) 0.0000 0.5000 0.0226(3) Uani 1 2 d S
U2 U 0.0000 0.22326(4) 0.57102(4) 0.00637(18) Uani 1 2 d S
U1 U 0.17846(4) 0.22427(4) 0.2500 0.00900(19) Uani 1 2 d S
F1 F 0.0000 0.1687(9) 0.2500 0.015(2) Uani 1 4 d S
F2 F 0.1798(5) 0.2285(6) 0.6335(5) 0.0310(17) Uani 1 1 d U
F3 F 0.1192(5) 0.1998(6) 0.4273(4) 0.0205(13) Uani 1 1 d .
F4 F 0.0000 0.2647(9) 0.7500 0.018(2) Uani 1 4 d SU
O3 O 0.0000 0.0785(8) 0.5949(8) 0.023(2) Uani 1 2 d S
O1 O 0.2242(9) 0.0830(9) 0.2500 0.023(2) Uani 1 2 d S
O8 O 0.0000 0.3704(8) 0.5441(8) 0.023(2) Uani 1 2 d S
O2 O 0.1352(10) 0.3658(8) 0.2500 0.027(2) Uani 1 2 d S
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
F3 Cs1 F3 107.4(2) 4_556 .
F3 Cs1 O8 156.82(18) 4_556 13_556
F3 Cs1 O8 95.75(18) . 13_556
F3 Cs1 O8 95.75(18) 4_556 5_545
F3 Cs1 O8 156.82(18) . 5_545
O8 Cs1 O8 61.1(3) 13_556 5_545
F3 Cs1 O1 112.8(2) 4_556 .
F3 Cs1 O1 53.27(18) . .
O8 Cs1 O1 81.4(2) 13_556 .
O8 Cs1 O1 117.1(2) 5_545 .
F3 Cs1 O1 53.27(18) 4_556 11_556
F3 Cs1 O1 112.8(2) . 11_556
O8 Cs1 O1 117.1(2) 13_556 11_556
O8 Cs1 O1 81.4(2) 5_545 11_556
O1 Cs1 O1 159.6(4) . 11_556
F3 Cs1 F2 48.37(15) 4_556 4_556
F3 Cs1 F2 105.59(16) . 4_556
O8 Cs1 F2 126.2(2) 13_556 4_556
O8 Cs1 F2 89.2(2) 5_545 4_556
O1 Cs1 F2 73.8(2) . 4_556
O1 Cs1 F2 99.2(2) 11_556 4_556
F3 Cs1 F2 105.59(16) 4_556 .
F3 Cs1 F2 48.37(15) . .
O8 Cs1 F2 89.2(2) 13_556 .
O8 Cs1 F2 126.2(2) 5_545 .
O1 Cs1 F2 99.2(2) . .
O1 Cs1 F2 73.8(2) 11_556 .
F2 Cs1 F2 141.0(2) 4_556 .
F3 Cs1 O3 50.20(18) 4_556 9_556
F3 Cs1 O3 64.01(18) . 9_556
O8 Cs1 O3 148.5(2) 13_556 9_556
O8 Cs1 O3 135.8(2) 5_545 9_556
O1 Cs1 O3 67.2(2) . 9_556
O1 Cs1 O3 93.7(2) 11_556 9_556
F2 Cs1 O3 47.99(17) 4_556 9_556
F2 Cs1 O3 93.46(17) . 9_556
F3 Cs1 O3 64.01(18) 4_556 .
F3 Cs1 O3 50.20(18) . .
O8 Cs1 O3 135.8(2) 13_556 .
O8 Cs1 O3 148.5(2) 5_545 .
O1 Cs1 O3 93.7(2) . .
O1 Cs1 O3 67.2(2) 11_556 .
F2 Cs1 O3 93.46(17) 4_556 .
F2 Cs1 O3 47.99(17) . .
O3 Cs1 O3 48.7(3) 9_556 .
F3 Cs1 O2 105.56(17) 4_556 13_556
F3 Cs1 O2 95.48(19) . 13_556
O8 Cs1 O2 70.8(3) 13_556 13_556
O8 Cs1 O2 78.5(2) 5_545 13_556
O1 Cs1 O2 135.9(2) . 13_556
O1 Cs1 O2 52.5(2) 11_556 13_556
F2 Cs1 O2 150.24(18) 4_556 13_556
F2 Cs1 O2 48.5(2) . 13_556
O3 Cs1 O2 131.7(2) 9_556 13_556
O3 Cs1 O2 84.0(2) . 13_556
F3 Cs1 O2 95.48(19) 4_556 7_545
F3 Cs1 O2 105.56(17) . 7_545
O8 Cs1 O2 78.5(2) 13_556 7_545
O8 Cs1 O2 70.8(3) 5_545 7_545
O1 Cs1 O2 52.5(2) . 7_545
O1 Cs1 O2 135.9(2) 11_556 7_545
F2 Cs1 O2 48.5(2) 4_556 7_545
F2 Cs1 O2 150.24(18) . 7_545
O3 Cs1 O2 84.0(2) 9_556 7_545
O3 Cs1 O2 131.7(2) . 7_545
O2 Cs1 O2 144.2(4) 13_556 7_545
O3 U2 O8 179.0(4) . .
O3 U2 F4 92.8(4) . .
O8 U2 F4 88.3(4) . .
O3 U2 F3 90.7(3) . 12
O8 U2 F3 88.5(3) . 12
F4 U2 F3 141.03(14) . 12
O3 U2 F3 90.7(3) . .
O8 U2 F3 88.5(3) . .
F4 U2 F3 141.03(14) . .
F3 U2 F3 77.7(3) 12 .
O3 U2 F2 88.3(2) . .
O8 U2 F2 92.1(2) . .
F4 U2 F2 70.66(17) . .
F3 U2 F2 148.3(2) 12 .
F3 U2 F2 70.7(2) . .
O3 U2 F2 88.3(2) . 12
O8 U2 F2 92.1(2) . 12
F4 U2 F2 70.66(17) . 12
F3 U2 F2 70.7(2) 12 12
F3 U2 F2 148.3(2) . 12
F2 U2 F2 140.9(3) . 12
O3 U2 Cs1 55.34(12) . 9_556
O8 U2 Cs1 124.27(13) . 9_556
F4 U2 Cs1 109.30(16) . 9_556
F3 U2 Cs1 44.81(16) 12 9_556
F3 U2 Cs1 104.44(15) . 9_556
F2 U2 Cs1 143.56(18) . 9_556
F2 U2 Cs1 50.47(18) 12 9_556
O3 U2 Cs1 55.34(12) . .
O8 U2 Cs1 124.27(13) . .
F4 U2 Cs1 109.30(16) . .
F3 U2 Cs1 104.44(15) 12 .
F3 U2 Cs1 44.81(16) . .
F2 U2 Cs1 50.47(18) . .
F2 U2 Cs1 143.56(18) 12 .
Cs1 U2 Cs1 99.72(2) 9_556 .
O3 U2 Cs1 140.57(4) . 13_556
O8 U2 Cs1 39.33(3) . 13_556
F4 U2 Cs1 91.9(2) . 13_556
F3 U2 Cs1 109.39(16) 12 13_556
F3 U2 Cs1 62.64(16) . 13_556
F2 U2 Cs1 56.77(17) . 13_556
F2 U2 Cs1 129.91(18) 12 13_556
Cs1 U2 Cs1 154.202(13) 9_556 13_556
Cs1 U2 Cs1 86.288(9) . 13_556
O3 U2 Cs1 140.57(4) . 5_455
O8 U2 Cs1 39.33(3) . 5_455
F4 U2 Cs1 91.9(2) . 5_455
F3 U2 Cs1 62.64(16) 12 5_455
F3 U2 Cs1 109.39(16) . 5_455
F2 U2 Cs1 129.91(18) . 5_455
F2 U2 Cs1 56.77(17) 12 5_455
Cs1 U2 Cs1 86.288(9) 9_556 5_455
Cs1 U2 Cs1 154.201(13) . 5_455
Cs1 U2 Cs1 78.28(2) 13_556 5_455
O2 U1 O1 179.0(5) . .
O2 U1 F1 89.6(5) . .
O1 U1 F1 91.4(4) . .
O2 U1 F2 89.5(3) . 13_556
O1 U1 F2 89.7(3) . 13_556
F1 U1 F2 141.49(17) . 13_556
O2 U1 F2 89.5(3) . 6_554
O1 U1 F2 89.7(3) . 6_554
F1 U1 F2 141.49(17) . 6_554
F2 U1 F2 77.0(3) 13_556 6_554
O2 U1 F3 91.5(2) . 10_556
O1 U1 F3 88.8(2) . 10_556
F1 U1 F3 70.58(14) . 10_556
F2 U1 F3 147.9(2) 13_556 10_556
F2 U1 F3 71.0(2) 6_554 10_556
O2 U1 F3 91.5(2) . .
O1 U1 F3 88.8(2) . .
F1 U1 F3 70.58(14) . .
F2 U1 F3 71.0(2) 13_556 .
F2 U1 F3 147.9(2) 6_554 .
F3 U1 F3 141.0(3) 10_556 .
O2 U1 Cs1 132.84(4) . 10_556
O1 U1 Cs1 47.07(3) . 10_556
F1 U1 Cs1 94.29(18) . 10_556
F2 U1 Cs1 113.96(18) 13_556 10_556
F2 U1 Cs1 59.82(17) 6_554 10_556
F3 U1 Cs1 46.90(16) 10_556 10_556
F3 U1 Cs1 133.86(16) . 10_556
O2 U1 Cs1 132.84(4) . .
O1 U1 Cs1 47.07(3) . .
F1 U1 Cs1 94.29(18) . .
F2 U1 Cs1 59.82(17) 13_556 .
F2 U1 Cs1 113.96(18) 6_554 .
F3 U1 Cs1 133.86(16) 10_556 .
F3 U1 Cs1 46.90(16) . .
Cs1 U1 Cs1 93.764(14) 10_556 .
O2 U1 Cs1 49.59(17) . 13_556
O1 U1 Cs1 129.97(16) . 13_556
F1 U1 Cs1 109.61(18) . 13_556
F2 U1 Cs1 45.87(18) 13_556 13_556
F2 U1 Cs1 98.71(17) 6_554 13_556
F3 U1 Cs1 140.59(16) 10_556 13_556
F3 U1 Cs1 59.26(16) . 13_556
Cs1 U1 Cs1 156.086(12) 10_556 13_556
Cs1 U1 Cs1 85.415(9) . 13_556
O2 U1 Cs1 49.59(17) . 6_554
O1 U1 Cs1 129.97(16) . 6_554
F1 U1 Cs1 109.61(18) . 6_554
F2 U1 Cs1 98.71(17) 13_556 6_554
F2 U1 Cs1 45.87(18) 6_554 6_554
F3 U1 Cs1 59.26(16) 10_556 6_554
F3 U1 Cs1 140.59(16) . 6_554
Cs1 U1 Cs1 85.415(9) 10_556 6_554
Cs1 U1 Cs1 156.086(12) . 6_554
Cs1 U1 Cs1 85.833(12) 13_556 6_554
U1 F1 U1 146.2(5) . 3
U1 F2 U2 156.3(3) 13_556 .
U1 F2 Cs1 104.6(2) 13_556 .
U2 F2 Cs1 97.5(2) . .
U1 F2 Cs1 87.10(19) 13_556 13_556
U2 F2 Cs1 91.3(2) . 13_556
Cs1 F2 Cs1 115.69(19) . 13_556
U2 F3 U1 154.7(3) . .
U2 F3 Cs1 104.0(2) . .
U1 F3 Cs1 100.4(2) . .
U2 F4 U2 155.0(5) . 10_557
U2 O3 Cs1 101.4(2) . 9_556
U2 O3 Cs1 101.4(2) . .
Cs1 O3 Cs1 131.3(3) 9_556 .
U1 O1 Cs1 109.83(17) . 10_556
U1 O1 Cs1 109.83(17) . .
Cs1 O1 Cs1 139.4(3) 10_556 .
U2 O8 Cs1 120.15(15) . 5_455
U2 O8 Cs1 120.15(15) . 13_556
Cs1 O8 Cs1 118.9(3) 5_455 13_556
U1 O2 Cs1 108.9(3) . 13_556
U1 O2 Cs1 108.9(3) . 6_554
Cs1 O2 Cs1 115.6(3) 13_556 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 F3 3.144(6) 4_556
Cs1 F3 3.144(6) .
Cs1 O8 3.211(5) 13_556
Cs1 O8 3.211(5) 5_545
Cs1 O1 3.297(3) .
Cs1 O1 3.297(3) 11_556
Cs1 F2 3.367(7) 4_556
Cs1 F2 3.367(7) .
Cs1 O3 3.632(4) 9_556
Cs1 O3 3.632(4) .
Cs1 O2 3.654(5) 13_556
Cs1 O2 3.654(5) 7_545
U2 O3 1.742(9) .
U2 O8 1.776(9) .
U2 F4 2.267(2) .
U2 F3 2.309(5) 12
U2 F3 2.309(5) .
U2 F2 2.317(6) .
U2 F2 2.317(6) 12
U2 Cs1 4.3283(8) 9_556
U2 Cs1 4.3811(8) 13_556
U2 Cs1 4.3811(8) 5_455
U1 O2 1.759(10) .
U1 O1 1.766(10) .
U1 F1 2.266(3) .
U1 F2 2.314(6) 13_556
U1 F2 2.314(6) 6_554
U1 F3 2.326(5) 10_556
U1 F3 2.326(5) .
U1 Cs1 4.2351(5) 10_556
U1 Cs1 4.5399(5) 13_556
U1 Cs1 4.5399(5) 6_554
F1 U1 2.266(3) 3
F2 U1 2.314(6) 13_556
F2 Cs1 3.666(7) 13_556
F4 U2 2.267(2) 10_557
O3 Cs1 3.632(4) 9_556
O1 Cs1 3.297(3) 10_556
O8 Cs1 3.211(5) 5_455
O8 Cs1 3.211(5) 13_556
O2 Cs1 3.654(5) 13_556
O2 Cs1 3.654(5) 6_554
