#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514405.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_1514405
loop_
_publ_author_name
'Yin, Haolin'
'Lewis, Andrew J.'
'Williams, Ursula J.'
'Carroll, Patrick J.'
'Schelter, Eric J.'
_publ_section_title
;
 Fluorinated diarylamide complexes of uranium(iii, iv) incorporating
 ancillary fluorine-to-uranium dative interactions
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              798
_journal_paper_doi               10.1039/c2sc21458j
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C26 H32 F6 K N O3'
_chemical_formula_weight         559.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.365(3)
_cell_angle_beta                 100.052(3)
_cell_angle_gamma                109.196(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8866(7)
_cell_length_b                   11.9211(7)
_cell_length_c                   12.8559(8)
_cell_measurement_temperature    143(1)
_cell_volume                     1382.79(16)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44236
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+0.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                5358
_reflns_number_total             6325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21458j.txt
_cod_data_source_block           4188(cmpd-S2)
_cod_original_cell_volume        1382.78(15)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1514405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
K1 K 0.42852(4) 0.29948(4) 0.38189(3) 0.03621(13) Uani 1 1 d .
F1 F -0.19005(17) 0.19613(19) 0.02904(17) 0.0858(6) Uani 1 1 d .
F2 F -0.08360(18) 0.08809(16) 0.06126(17) 0.0853(6) Uani 1 1 d .
F3 F -0.17654(18) 0.1639(2) 0.18225(15) 0.0995(8) Uani 1 1 d .
F4 F 0.2108(6) 0.5398(4) 0.0246(3) 0.0994(18) Uani 0.80 1 d P
F5 F 0.3842(3) 0.6700(5) 0.1818(4) 0.0829(10) Uani 0.80 1 d P
F6 F 0.1996(5) 0.6929(4) 0.1619(5) 0.0941(11) Uani 0.80 1 d P
F4' F 0.1792(16) 0.576(3) 0.046(2) 0.149(13) Uani 0.20 1 d P
F5' F 0.346(3) 0.567(3) 0.094(3) 0.146(8) Uani 0.20 1 d P
F6' F 0.306(4) 0.7153(11) 0.2075(12) 0.156(11) Uani 0.20 1 d P
O1 O 0.39666(18) 0.2164(2) 0.15291(14) 0.0578(4) Uani 1 1 d .
O2 O 0.56109(19) 0.14638(19) 0.3913(2) 0.0704(6) Uani 1 1 d .
O3 O 0.20117(17) 0.09630(18) 0.34919(15) 0.0617(5) Uani 1 1 d .
N1 N 0.31652(15) 0.48941(15) 0.46756(13) 0.0307(3) Uani 1 1 d .
C1 C 0.26636(18) 0.45082(16) 0.54660(15) 0.0297(3) Uani 1 1 d .
C2 C 0.3537(2) 0.43235(18) 0.62726(16) 0.0355(4) Uani 1 1 d .
H2 H 0.4411 0.4387 0.6207 0.043 Uiso 1 1 calc R
C3 C 0.3157(3) 0.4053(2) 0.71565(18) 0.0476(5) Uani 1 1 d .
H3 H 0.3765 0.3921 0.7679 0.057 Uiso 1 1 calc R
C4 C 0.1900(3) 0.3971(2) 0.72884(19) 0.0533(6) Uani 1 1 d .
H4 H 0.1643 0.3791 0.7900 0.064 Uiso 1 1 calc R
C5 C 0.1020(2) 0.4155(2) 0.6512(2) 0.0486(5) Uani 1 1 d .
H5 H 0.0157 0.4107 0.6597 0.058 Uiso 1 1 calc R
C6 C 0.1384(2) 0.4409(2) 0.56164(17) 0.0383(4) Uani 1 1 d .
H6 H 0.0759 0.4520 0.5089 0.046 Uiso 1 1 calc R
C7 C 0.22977(17) 0.45900(17) 0.36123(15) 0.0289(3) Uani 1 1 d .
C8 C 0.10025(18) 0.34634(18) 0.29544(16) 0.0316(4) Uani 1 1 d .
H8 H 0.0649 0.2884 0.3285 0.038 Uiso 1 1 calc R
C9 C 0.02478(18) 0.31972(19) 0.18393(16) 0.0341(4) Uani 1 1 d .
C10 C 0.0696(2) 0.4004(2) 0.13050(16) 0.0360(4) Uani 1 1 d .
H10 H 0.0161 0.3813 0.0543 0.043 Uiso 1 1 calc R
C11 C 0.1965(2) 0.51021(19) 0.19364(17) 0.0352(4) Uani 1 1 d .
C12 C 0.27454(18) 0.53954(18) 0.30494(16) 0.0328(4) Uani 1 1 d .
H12 H 0.3607 0.6159 0.3449 0.039 Uiso 1 1 calc R
C13 C -0.1072(2) 0.1955(2) 0.11633(19) 0.0466(5) Uani 1 1 d .
C14 C 0.2495(3) 0.6009(2) 0.1403(2) 0.0512(5) Uani 1 1 d .
C15 C 0.3231(3) 0.2494(3) 0.0759(3) 0.0666(7) Uani 1 1 d .
H15a H 0.3252 0.3379 0.1208 0.080 Uiso 1 1 calc R
H15b H 0.2256 0.1825 0.0376 0.080 Uiso 1 1 calc R
C16 C 0.3895(4) 0.2517(5) -0.0140(3) 0.0974(13) Uani 1 1 d .
H16a H 0.3208 0.1929 -0.0946 0.117 Uiso 1 1 calc R
H16b H 0.4318 0.3434 -0.0053 0.117 Uiso 1 1 calc R
C17 C 0.4929(5) 0.2054(6) 0.0046(4) 0.1078(15) Uani 1 1 d .
H17a H 0.5822 0.2686 0.0094 0.129 Uiso 1 1 calc R
H17b H 0.4664 0.1173 -0.0621 0.129 Uiso 1 1 calc R
C18 C 0.5053(4) 0.1953(4) 0.1144(3) 0.0801(10) Uani 1 1 d .
H18a H 0.4982 0.1060 0.1016 0.096 Uiso 1 1 calc R
H18b H 0.5958 0.2631 0.1749 0.096 Uiso 1 1 calc R
C19 C 0.7077(3) 0.2032(3) 0.4234(3) 0.0597(6) Uani 1 1 d .
H19a H 0.7496 0.2955 0.4880 0.072 Uiso 1 1 calc R
H19b H 0.7360 0.2044 0.3545 0.072 Uiso 1 1 calc R
C20 C 0.7494(3) 0.1169(3) 0.4626(4) 0.0854(11) Uani 1 1 d .
H20a H 0.7617 0.1451 0.5478 0.102 Uiso 1 1 calc R
H20b H 0.8368 0.1184 0.4498 0.102 Uiso 1 1 calc R
C21 C 0.6313(3) -0.0213(3) 0.3866(4) 0.0823(10) Uani 1 1 d .
H21a H 0.6542 -0.0745 0.3200 0.099 Uiso 1 1 calc R
H21b H 0.6099 -0.0696 0.4343 0.099 Uiso 1 1 calc R
C22 C 0.5127(3) 0.0058(3) 0.3422(3) 0.0689(7) Uani 1 1 d .
H22a H 0.4806 -0.0346 0.2545 0.083 Uiso 1 1 calc R
H22b H 0.4349 -0.0324 0.3673 0.083 Uiso 1 1 calc R
C23 C 0.1495(3) -0.0029(3) 0.2292(2) 0.0662(7) Uani 1 1 d .
H23a H 0.2180 -0.0380 0.2114 0.079 Uiso 1 1 calc R
H23b H 0.1308 0.0356 0.1751 0.079 Uiso 1 1 calc R
C24 C 0.0218(3) -0.1100(3) 0.2131(3) 0.0722(8) Uani 1 1 d .
H24a H 0.0405 -0.1804 0.2264 0.087 Uiso 1 1 calc R
H24b H -0.0451 -0.1504 0.1324 0.087 Uiso 1 1 calc R
C25 C -0.0311(3) -0.0410(3) 0.3051(3) 0.0693(8) Uani 1 1 d .
H25a H -0.0850 -0.1025 0.3324 0.083 Uiso 1 1 calc R
H25b H -0.0895 -0.0040 0.2743 0.083 Uiso 1 1 calc R
C26 C 0.1004(2) 0.0693(2) 0.4043(2) 0.0484(5) Uani 1 1 d .
H26a H 0.0861 0.1498 0.4449 0.058 Uiso 1 1 calc R
H26b H 0.1296 0.0400 0.4633 0.058 Uiso 1 1 calc R
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 K1 O3 95.13(6) . .
O1 K1 O2 89.63(6) . .
O3 K1 O2 86.43(6) . .
O1 K1 N1 114.08(5) . 2_666
O3 K1 N1 149.19(5) . 2_666
O2 K1 N1 84.28(5) . 2_666
O1 K1 N1 112.55(5) . .
O3 K1 N1 92.63(5) . .
O2 K1 N1 157.78(6) . .
N1 K1 N1 85.28(4) 2_666 .
F4' F4 C14 64.4(13) . .
F4' F4 F5' 120.6(18) . .
C14 F4 F5' 60.7(9) . .
F6' F5 F5' 120.7(11) . .
F6' F5 C14 56.1(8) . .
F5' F5 C14 67.2(7) . .
F6' F6 C14 56.8(9) . .
F6' F6 F4' 96.3(12) . .
C14 F6 F4' 47.9(5) . .
F4 F4' C14 85.8(12) . .
F4 F4' F6 140.0(18) . .
C14 F4' F6 57.2(12) . .
F5 F5' C14 60.3(9) . .
F5 F5' F4 106.6(9) . .
C14 F5' F4 54.9(6) . .
F6 F6' C14 72.1(13) . .
F6 F6' F5 134.3(13) . .
C14 F6' F5 67.6(14) . .
C15 O1 C18 109.2(2) . .
C15 O1 K1 125.54(15) . .
C18 O1 K1 118.20(16) . .
C22 O2 C19 107.76(19) . .
C22 O2 K1 131.29(16) . .
C19 O2 K1 118.97(15) . .
C26 O3 C23 109.74(18) . .
C26 O3 K1 139.12(14) . .
C23 O3 K1 109.14(14) . .
C7 N1 C1 121.08(15) . .
C7 N1 K1 132.76(11) . 2_666
C1 N1 K1 101.23(10) . 2_666
C7 N1 K1 98.01(10) . .
C1 N1 K1 99.15(10) . .
K1 N1 K1 94.72(4) 2_666 .
N1 C1 C2 118.35(16) . .
N1 C1 C6 125.05(16) . .
C2 C1 C6 116.29(17) . .
C2 C3 C4 120.7(2) . .
C3 C4 C5 118.9(2) . .
C6 C5 C4 120.8(2) . .
C5 C6 C1 121.56(19) . .
N1 C7 C12 118.38(16) . .
N1 C7 C8 125.85(16) . .
C12 C7 C8 115.59(15) . .
C9 C8 C7 121.04(17) . .
C8 C9 C10 122.63(17) . .
C8 C9 C13 118.49(18) . .
C10 C9 C13 118.82(17) . .
C9 C10 C11 116.82(16) . .
C12 C11 C10 122.05(17) . .
C12 C11 C14 118.90(18) . .
C10 C11 C14 119.04(17) . .
C11 C12 C7 121.87(17) . .
F3 C13 F1 108.9(2) . .
F3 C13 F2 104.1(2) . .
F1 C13 F2 103.34(19) . .
F3 C13 C9 114.10(18) . .
F1 C13 C9 114.1(2) . .
F2 C13 C9 111.35(18) . .
F6' C14 F4' 114.5(15) . .
F6' C14 F4 130.9(7) . .
F4' C14 F4 29.8(15) . .
F6' C14 F5 56.3(19) . .
F4' C14 F5 123.6(9) . .
F4 C14 F5 108.2(3) . .
F6' C14 F6 51.1(19) . .
F4' C14 F6 74.9(15) . .
F4 C14 F6 103.6(3) . .
F5 C14 F6 104.6(3) . .
F6' C14 F5' 106.9(16) . .
F4' C14 F5' 92.1(14) . .
F4 C14 F5' 64.4(13) . .
F5 C14 F5' 52.5(13) . .
F6 C14 F5' 141.1(6) . .
F6' C14 C11 115.0(7) . .
F4' C14 C11 117.7(9) . .
F4 C14 C11 113.5(3) . .
F5 C14 C11 114.4(2) . .
F6 C14 C11 111.6(2) . .
F5' C14 C11 106.9(5) . .
O1 C15 C16 107.6(2) . .
C17 C16 C15 106.8(3) . .
C16 C17 C18 107.9(3) . .
O1 C18 C17 107.6(2) . .
O2 C19 C20 104.8(2) . .
C19 C20 C21 104.6(3) . .
C22 C21 C20 103.8(2) . .
O2 C22 C21 107.1(2) . .
O3 C23 C24 107.7(2) . .
C24 C23 K1 155.28(18) . .
C23 C24 C25 103.6(2) . .
C24 C25 C26 103.0(2) . .
O3 C26 C25 105.84(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.6572(17) .
K1 O3 2.6687(17) .
K1 O2 2.6947(18) .
K1 N1 2.7867(15) 2_666
K1 N1 2.8797(15) .
F1 C13 1.315(3) .
F2 C13 1.351(3) .
F3 C13 1.303(3) .
F4 F4' 0.65(3) .
F4 C14 1.308(4) .
F4 F5' 1.44(2) .
F5 F6' 1.18(4) .
F5 F5' 1.20(3) .
F5 C14 1.313(3) .
F6 F6' 1.10(4) .
F6 C14 1.341(4) .
F6 F4' 1.54(3) .
F4' C14 1.183(13) .
F5' C14 1.395(13) .
F6' C14 1.178(11) .
O1 C15 1.411(3) .
O1 C18 1.420(3) .
O2 C22 1.420(3) .
O2 C19 1.426(3) .
O3 C26 1.419(3) .
O3 C23 1.423(3) .
N1 C7 1.362(2) .
N1 C1 1.383(2) .
N1 K1 2.7868(15) 2_666
C1 C2 1.410(2) .
C1 C6 1.412(3) .
C2 C3 1.382(3) .
C3 C4 1.384(4) .
C4 C5 1.389(4) .
C5 C6 1.382(3) .
C7 C12 1.416(2) .
C7 C8 1.421(2) .
C8 C9 1.384(2) .
C9 C10 1.387(3) .
C9 C13 1.497(3) .
C10 C11 1.388(3) .
C11 C12 1.381(3) .
C11 C14 1.497(3) .
C15 C16 1.470(4) .
C16 C17 1.428(5) .
C17 C18 1.447(4) .
C19 C20 1.457(4) .
C20 C21 1.522(4) .
C21 C22 1.500(4) .
C23 C24 1.464(4) .
C24 C25 1.500(4) .
C25 C26 1.519(4) .
