#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:20:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179056 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/18/4301827.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_4301827
loop_
_publ_author_name
'Skye Fortier'
'Guang Wu'
'Trevor W. Hayton'
_publ_contact_author_email       hayton@chem.ucsb.edu
_publ_contact_author_name        'Trevor W. Hayton'
_publ_section_title
;
Synthesis and Redox Chemistry of High-Valent Uranium Aryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3000
_journal_page_last               3011
_journal_paper_doi               10.1021/ic802266y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C20 H20 F10 O6 U'
_chemical_formula_weight         784.39
_chemical_name_systematic
; 
 Uranyl bis(pentafluorophenoxide) bis(tert-butanol) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 112.922(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6651(13)
_cell_length_b                   19.3272(19)
_cell_length_c                   11.1318(11)
_cell_measurement_temperature    150(2)
_cell_volume                     2509.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9661
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    6.575
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scan'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.426
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0479
_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)+(0.0776P)²+6.6975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                1573
_reflns_number_total             2602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802266y_si_002_2.cif
_cod_data_source_block           Complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.0000 0.0000 1.0000 0.02571(19) Uani 1 2 d S . .
O3 O 0.8528(7) 0.0332(4) 1.0737(7) 0.0368(17) Uani 1 1 d . . .
F3 F 1.1292(7) 0.3628(4) 0.8607(8) 0.078(3) Uani 1 1 d . . .
F5 F 1.1473(7) 0.1220(4) 0.8356(7) 0.065(2) Uani 1 1 d . . .
F1 F 1.0175(8) 0.2230(4) 1.1353(8) 0.067(2) Uani 1 1 d . . .
F4 F 1.1793(7) 0.2479(4) 0.7549(6) 0.066(2) Uani 1 1 d . . .
O2 O 1.0640(8) 0.1061(4) 1.0269(7) 0.046(2) Uani 1 1 d . . .
C2 C 1.0549(11) 0.2279(6) 1.0391(12) 0.042(3) Uani 1 1 d . . .
F2 F 1.0519(8) 0.3496(4) 1.0551(10) 0.081(2) Uani 1 1 d . . .
C5 C 1.1386(10) 0.2422(6) 0.8485(10) 0.041(3) Uani 1 1 d . . .
C1 C 1.0786(9) 0.1686(5) 0.9849(10) 0.035(2) Uani 1 1 d . . .
C6 C 1.1209(10) 0.1784(6) 0.8897(10) 0.040(3) Uani 1 1 d . . .
C4 C 1.1121(11) 0.2996(6) 0.9030(12) 0.050(3) Uani 1 1 d . . .
C7 C 0.7520(10) 0.0698(6) 1.0284(10) 0.047(3) Uani 1 1 d D . .
C3 C 1.0729(12) 0.2932(6) 0.9998(14) 0.055(3) Uani 1 1 d . . .
O1 O 1.0843(6) -0.0146(3) 1.1672(6) 0.0312(18) Uani 1 1 d . . .
C8A C 0.764(2) 0.1462(8) 1.033(3) 0.104(6) Uani 0.50 1 d PD . .
C9A C 0.736(2) 0.1170(13) 0.916(2) 0.104(6) Uani 0.50 1 d PD . .
C10A C 0.6441(17) 0.0299(13) 0.981(3) 0.104(6) Uani 0.50 1 d PD . .
C8B C 0.674(2) 0.0596(15) 1.098(2) 0.104(6) Uani 0.50 1 d PD . .
C9B C 0.674(2) 0.0595(15) 0.8897(15) 0.104(6) Uani 0.50 1 d PD . .
C10B C 0.736(2) 0.1180(13) 1.125(2) 0.104(6) Uani 0.50 1 d PD . .
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1 U1 O1 180.000(1) . 5_757 ?
O1 U1 O2 88.0(3) . . ?
O1 U1 O2 92.0(3) 5_757 . ?
O1 U1 O2 92.0(3) . 5_757 ?
O1 U1 O2 88.0(3) 5_757 5_757 ?
O2 U1 O2 180.000(1) . 5_757 ?
O1 U1 O3 85.1(3) . . ?
O1 U1 O3 94.9(3) 5_757 . ?
O2 U1 O3 89.9(3) . . ?
O2 U1 O3 90.1(3) 5_757 . ?
O1 U1 O3 94.9(3) . 5_757 ?
O1 U1 O3 85.1(3) 5_757 5_757 ?
O2 U1 O3 90.1(3) . 5_757 ?
O2 U1 O3 89.9(3) 5_757 5_757 ?
O3 U1 O3 180.000(1) . 5_757 ?
C7 O3 U1 138.4(7) . . ?
C1 O2 U1 153.8(7) . . ?
F1 C2 C1 119.9(10) . . ?
F1 C2 C3 118.2(11) . . ?
C1 C2 C3 121.9(11) . . ?
F4 C5 C6 120.1(11) . . ?
F4 C5 C4 121.0(11) . . ?
C6 C5 C4 118.9(11) . . ?
O2 C1 C6 123.0(10) . . ?
O2 C1 C2 121.0(10) . . ?
C6 C1 C2 116.0(10) . . ?
F5 C6 C5 118.6(10) . . ?
F5 C6 C1 118.2(10) . . ?
C5 C6 C1 123.3(11) . . ?
C3 C4 F3 121.0(13) . . ?
C3 C4 C5 120.5(11) . . ?
F3 C4 C5 118.5(12) . . ?
O3 C7 C10A 117.4(14) . . ?
O3 C7 C8B 116.8(13) . . ?
C10A C7 C8B 53.6(5) . . ?
O3 C7 C8A 115.5(13) . . ?
C10A C7 C8A 127.1(13) . . ?
C8B C7 C8A 101.4(9) . . ?
O3 C7 C9B 117.5(13) . . ?
C10A C7 C9B 53.7(5) . . ?
C8B C7 C9B 102.2(10) . . ?
C8A C7 C9B 100.8(8) . . ?
O3 C7 C10B 115.3(13) . . ?
C10A C7 C10B 102.4(9) . . ?
C8B C7 C10B 53.4(5) . . ?
C8A C7 C10B 53.0(5) . . ?
C9B C7 C10B 127.2(14) . . ?
O3 C7 C9A 115.2(13) . . ?
C10A C7 C9A 102.4(10) . . ?
C8B C7 C9A 128.0(11) . . ?
C8A C7 C9A 53.2(5) . . ?
C9B C7 C9A 52.9(5) . . ?
C10B C7 C9A 102.1(8) . . ?
F2 C3 C4 119.6(13) . . ?
F2 C3 C2 121.0(13) . . ?
C4 C3 C2 119.3(12) . . ?
C10B C8A C9A 121.8(12) . . ?
C10B C8A C7 63.9(6) . . ?
C9A C8A C7 64.0(6) . . ?
C9B C9A C8A 118.6(12) . . ?
C9B C9A C7 63.2(6) . . ?
C8A C9A C7 62.9(6) . . ?
C8B C10A C9B 119.7(13) . . ?
C8B C10A C7 63.4(6) . . ?
C9B C10A C7 63.5(6) . . ?
C10A C8B C10B 120.2(12) . . ?
C10A C8B C7 63.0(6) . . ?
C10B C8B C7 63.7(6) . . ?
C9A C9B C10A 120.6(13) . . ?
C9A C9B C7 63.9(6) . . ?
C10A C9B C7 62.7(6) . . ?
C8A C10B C8B 118.9(13) . . ?
C8A C10B C7 63.1(6) . . ?
C8B C10B C7 62.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.771(6) . ?
U1 O1 1.771(6) 5_757 ?
U1 O2 2.183(8) . ?
U1 O2 2.183(8) 5_757 ?
U1 O3 2.399(7) . ?
U1 O3 2.399(7) 5_757 ?
O3 C7 1.372(12) . ?
F3 C4 1.358(13) . ?
F5 C6 1.350(12) . ?
F1 C2 1.332(12) . ?
F4 C5 1.335(12) . ?
O2 C1 1.333(12) . ?
C2 C1 1.382(15) . ?
C2 C3 1.384(17) . ?
F2 C3 1.328(14) . ?
C5 C6 1.365(15) . ?
C5 C4 1.367(17) . ?
C1 C6 1.374(15) . ?
C4 C3 1.358(17) . ?
C7 C10A 1.478(10) . ?
C7 C8B 1.483(10) . ?
C7 C8A 1.484(10) . ?
C7 C9B 1.488(10) . ?
C7 C10B 1.494(10) . ?
C7 C9A 1.498(10) . ?
C8A C10B 1.329(10) . ?
C8A C9A 1.334(10) . ?
C9A C9B 1.329(10) . ?
C10A C8B 1.334(10) . ?
C10A C9B 1.340(10) . ?
C8B C10B 1.337(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 U1 O3 C7 161.3(11) . . . . ?
O1 U1 O3 C7 -18.7(11) 5_757 . . . ?
O2 U1 O3 C7 73.3(11) . . . . ?
O2 U1 O3 C7 -106.7(11) 5_757 . . . ?
O3 U1 O3 C7 -125(100) 5_757 . . . ?
O1 U1 O2 C1 170.4(18) . . . . ?
O1 U1 O2 C1 -9.6(18) 5_757 . . . ?
O2 U1 O2 C1 -178(100) 5_757 . . . ?
O3 U1 O2 C1 -104.6(18) . . . . ?
O3 U1 O2 C1 75.4(18) 5_757 . . . ?
U1 O2 C1 C6 -52(2) . . . . ?
U1 O2 C1 C2 130.4(15) . . . . ?
F1 C2 C1 O2 0.4(18) . . . . ?
C3 C2 C1 O2 177.9(12) . . . . ?
F1 C2 C1 C6 -177.6(11) . . . . ?
C3 C2 C1 C6 -0.1(18) . . . . ?
F4 C5 C6 F5 1.2(16) . . . . ?
C4 C5 C6 F5 -179.9(11) . . . . ?
F4 C5 C6 C1 -179.6(10) . . . . ?
C4 C5 C6 C1 -0.7(17) . . . . ?
O2 C1 C6 F5 0.9(17) . . . . ?
C2 C1 C6 F5 178.8(11) . . . . ?
O2 C1 C6 C5 -178.4(11) . . . . ?
C2 C1 C6 C5 -0.5(17) . . . . ?
F4 C5 C4 C3 -178.7(11) . . . . ?
C6 C5 C4 C3 2.4(17) . . . . ?
F4 C5 C4 F3 -0.6(16) . . . . ?
C6 C5 C4 F3 -179.5(11) . . . . ?
U1 O3 C7 C10A 102.6(16) . . . . ?
U1 O3 C7 C8B 163.4(14) . . . . ?
U1 O3 C7 C8A -77.4(16) . . . . ?
U1 O3 C7 C9B 41.4(19) . . . . ?
U1 O3 C7 C10B -136.7(14) . . . . ?
U1 O3 C7 C9A -18.1(18) . . . . ?
F3 C4 C3 F2 -0.7(19) . . . . ?
C5 C4 C3 F2 177.4(12) . . . . ?
F3 C4 C3 C2 179.0(12) . . . . ?
C5 C4 C3 C2 -2.9(19) . . . . ?
F1 C2 C3 F2 -1(2) . . . . ?
C1 C2 C3 F2 -178.5(12) . . . . ?
F1 C2 C3 C4 179.3(12) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
O3 C7 C8A C10B -103.5(16) . . . . ?
C10A C7 C8A C10B 76.5(14) . . . . ?
C8B C7 C8A C10B 23.9(15) . . . . ?
C9B C7 C8A C10B 128.9(15) . . . . ?
C9A C7 C8A C10B 153.2(15) . . . . ?
O3 C7 C8A C9A 103.4(14) . . . . ?
C10A C7 C8A C9A -76.6(11) . . . . ?
C8B C7 C8A C9A -129.3(10) . . . . ?
C9B C7 C8A C9A -24.3(11) . . . . ?
C10B C7 C8A C9A -153.2(15) . . . . ?
C10B C8A C9A C9B 3(2) . . . . ?
C7 C8A C9A C9B 31.1(13) . . . . ?
C10B C8A C9A C7 -28.5(14) . . . . ?
O3 C7 C9A C9B 106.5(17) . . . . ?
C10A C7 C9A C9B -22.1(16) . . . . ?
C8B C7 C9A C9B -75.2(14) . . . . ?
C8A C7 C9A C9B -149.5(15) . . . . ?
C10B C7 C9A C9B -127.9(15) . . . . ?
O3 C7 C9A C8A -104.0(14) . . . . ?
C10A C7 C9A C8A 127.4(12) . . . . ?
C8B C7 C9A C8A 74.3(11) . . . . ?
C9B C7 C9A C8A 149.5(15) . . . . ?
C10B C7 C9A C8A 21.6(12) . . . . ?
O3 C7 C10A C8B 104.5(16) . . . . ?
C8A C7 C10A C8B -75.5(13) . . . . ?
C9B C7 C10A C8B -150(2) . . . . ?
C10B C7 C10A C8B -22.8(15) . . . . ?
C9A C7 C10A C8B -128.4(12) . . . . ?
O3 C7 C10A C9B -105.3(18) . . . . ?
C8B C7 C10A C9B 150(2) . . . . ?
C8A C7 C10A C9B 74.7(15) . . . . ?
C10B C7 C10A C9B 127.4(16) . . . . ?
C9A C7 C10A C9B 21.8(16) . . . . ?
C9B C10A C8B C10B -1(3) . . . . ?
C7 C10A C8B C10B 29.3(17) . . . . ?
C9B C10A C8B C7 -30.8(19) . . . . ?
O3 C7 C8B C10A -105.5(17) . . . . ?
C8A C7 C8B C10A 128.1(14) . . . . ?
C9B C7 C8B C10A 24.2(16) . . . . ?
C10B C7 C8B C10A 151.8(19) . . . . ?
C9A C7 C8B C10A 76.3(14) . . . . ?
O3 C7 C8B C10B 102.7(17) . . . . ?
C10A C7 C8B C10B -151.8(19) . . . . ?
C8A C7 C8B C10B -23.8(15) . . . . ?
C9B C7 C8B C10B -127.6(14) . . . . ?
C9A C7 C8B C10B -75.6(14) . . . . ?
C8A C9A C9B C10A -3(3) . . . . ?
C7 C9A C9B C10A 28.1(19) . . . . ?
C8A C9A C9B C7 -31.0(13) . . . . ?
C8B C10A C9B C9A 2(4) . . . . ?
C7 C10A C9B C9A -28(2) . . . . ?
C8B C10A C9B C7 30.8(19) . . . . ?
O3 C7 C9B C9A -102.0(16) . . . . ?
C10A C7 C9B C9A 153(2) . . . . ?
C8B C7 C9B C9A 128.7(12) . . . . ?
C8A C7 C9B C9A 24.4(11) . . . . ?
C10B C7 C9B C9A 75.8(13) . . . . ?
O3 C7 C9B C10A 105.1(18) . . . . ?
C8B C7 C9B C10A -24.1(16) . . . . ?
C8A C7 C9B C10A -128.5(15) . . . . ?
C10B C7 C9B C10A -77.1(15) . . . . ?
C9A C7 C9B C10A -153(2) . . . . ?
C9A C8A C10B C8B -2(3) . . . . ?
C7 C8A C10B C8B -30.2(17) . . . . ?
C9A C8A C10B C7 28.5(14) . . . . ?
C10A C8B C10B C8A 1(3) . . . . ?
C7 C8B C10B C8A 30.3(17) . . . . ?
C10A C8B C10B C7 -29.1(17) . . . . ?
O3 C7 C10B C8A 103.9(17) . . . . ?
C10A C7 C10B C8A -127.5(14) . . . . ?
C8B C7 C10B C8A -150.3(19) . . . . ?
C9B C7 C10B C8A -73.9(13) . . . . ?
C9A C7 C10B C8A -21.7(12) . . . . ?
O3 C7 C10B C8B -105.8(17) . . . . ?
C10A C7 C10B C8B 22.9(15) . . . . ?
C8A C7 C10B C8B 150.3(19) . . . . ?
C9B C7 C10B C8B 76.4(14) . . . . ?
C9A C7 C10B C8B 128.7(13) . . . . ?
