#------------------------------------------------------------------------------
#$Date: 2017-06-24 06:10:37 +0200 (Sat 24 de Jun de 2017) $
#$Revision: 198133 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/85/7228540.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_7228540
loop_
_publ_author_name
'Gendron, Frédéric'
'Fleischauer, Valerie E.'
'Duignan, Thomas J.'
'Scott, Brian L.'
'Löble, Matthias W.'
'Cary, Samantha K.'
'Kozimor, Stosh A.'
'Bolvin, Hélène'
'Neidig, Michael L.'
'Autschbach, Jochen'
_publ_section_title
;
 Magnetic circular dichroism of UCl6− in the ligand-to-metal
 charge-transfer spectral region
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP02572F
_journal_year                    2017
_chemical_formula_moiety         UCl6(P(C6H5)4)
_chemical_formula_sum            'C24 H20 Cl6 P U'
_chemical_formula_weight         790.10
_chemical_melting_point          ?
_chemical_name_common            'Uranium(IV) hexachloride'
_chemical_name_systematic        '[PPh4][UCl6]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-17 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2180(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6559(16)
_cell_length_b                   6.7274(5)
_cell_length_c                   17.4505(12)
_cell_measurement_reflns_used    14783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.628
_cell_measurement_theta_min      1.812
_cell_volume                     2638.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXP-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXCIF-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14783
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.628
_diffrn_reflns_theta_min         1.812
_exptl_absorpt_coefficient_mu    6.832
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0115P)²+3.1408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0280
_refine_ls_wR_factor_ref         0.0288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2956
_reflns_number_total             3229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cp02572f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228540
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.2500 0.7500 0.0000 0.01138(3) Uani 1 2 d S . P
Cl1 Cl 0.34736(2) 0.93228(7) 0.00444(2) 0.02093(9) Uani 1 1 d . . .
Cl2 Cl 0.28946(2) 0.56089(7) 0.11998(3) 0.02297(9) Uani 1 1 d . . .
Cl3 Cl 0.21122(2) 1.01081(8) 0.08330(3) 0.03022(11) Uani 1 1 d . . .
P1 P 0.0000 0.16732(9) 0.2500 0.01092(11) Uani 1 2 d S T P
C1 C -0.00944(7) 0.0097(2) 0.16628(9) 0.0123(3) Uani 1 1 d . . .
C2 C 0.03431(7) -0.1332(2) 0.15818(9) 0.0147(3) Uani 1 1 d . . .
H2A H 0.0668 -0.1466 0.1961 0.018 Uiso 1 1 calc R U .
C3 C 0.02911(8) -0.2545(2) 0.09364(10) 0.0172(3) Uani 1 1 d . . .
H3A H 0.0587 -0.3466 0.0872 0.021 Uiso 1 1 calc R U .
C4 C -0.02063(8) -0.2383(2) 0.03838(10) 0.0179(3) Uani 1 1 d . . .
H4A H -0.0244 -0.3212 -0.0046 0.021 Uiso 1 1 calc R U .
C5 C -0.06443(7) -0.1000(3) 0.04683(10) 0.0167(3) Uani 1 1 d . . .
H5A H -0.0977 -0.0913 0.0099 0.020 Uiso 1 1 calc R U .
C6 C -0.05877(7) 0.0262(2) 0.11045(9) 0.0140(3) Uani 1 1 d . . .
H6A H -0.0878 0.1212 0.1157 0.017 Uiso 1 1 calc R U .
C7 C 0.06470(7) 0.3212(2) 0.24735(9) 0.0123(3) Uani 1 1 d . . .
C8 C 0.07680(7) 0.4680(2) 0.30358(10) 0.0150(3) Uani 1 1 d . . .
H8A H 0.0507 0.4889 0.3399 0.018 Uiso 1 1 calc R U .
C9 C 0.12774(7) 0.5827(2) 0.30533(10) 0.0166(3) Uani 1 1 d . . .
H9A H 0.1361 0.6793 0.3433 0.020 Uiso 1 1 calc R U .
C10 C 0.16630(7) 0.5537(3) 0.25053(10) 0.0171(3) Uani 1 1 d . . .
H10A H 0.2003 0.6315 0.2516 0.021 Uiso 1 1 calc R U .
C11 C 0.15417(7) 0.4090(3) 0.19427(10) 0.0178(3) Uani 1 1 d . . .
H11A H 0.1801 0.3902 0.1576 0.021 Uiso 1 1 calc R U .
C12 C 0.10357(8) 0.2919(2) 0.19219(10) 0.0153(3) Uani 1 1 d . . .
H12A H 0.0956 0.1947 0.1544 0.018 Uiso 1 1 calc R U .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl3 U1 Cl3 179.999(18) 7_565 .
Cl3 U1 Cl2 90.850(17) 7_565 .
Cl3 U1 Cl2 89.150(17) . .
Cl3 U1 Cl2 89.150(17) 7_565 7_565
Cl3 U1 Cl2 90.850(17) . 7_565
Cl2 U1 Cl2 180.0 . 7_565
Cl3 U1 Cl1 89.386(16) 7_565 .
Cl3 U1 Cl1 90.615(16) . .
Cl2 U1 Cl1 90.133(14) . .
Cl2 U1 Cl1 89.865(14) 7_565 .
Cl3 U1 Cl1 90.615(16) 7_565 7_565
Cl3 U1 Cl1 89.384(16) . 7_565
Cl2 U1 Cl1 89.866(14) . 7_565
Cl2 U1 Cl1 90.136(14) 7_565 7_565
Cl1 U1 Cl1 180.0 . 7_565
C1 P1 C1 107.65(11) . 2
C1 P1 C7 110.25(7) . 2
C1 P1 C7 109.44(7) 2 2
C1 P1 C7 109.44(7) . .
C1 P1 C7 110.25(7) 2 .
C7 P1 C7 109.79(11) 2 .
C6 C1 C2 120.02(15) . .
C6 C1 P1 121.70(12) . .
C2 C1 P1 118.28(12) . .
C3 C2 C1 119.87(15) . .
C2 C3 C4 119.74(16) . .
C5 C4 C3 120.57(16) . .
C4 C5 C6 120.06(16) . .
C5 C6 C1 119.70(15) . .
C8 C7 C12 119.96(15) . .
C8 C7 P1 118.54(12) . .
C12 C7 P1 121.47(13) . .
C9 C8 C7 119.96(15) . .
C8 C9 C10 120.08(16) . .
C11 C10 C9 120.08(16) . .
C10 C11 C12 120.48(16) . .
C11 C12 C7 119.44(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Cl3 2.5068(5) 7_565
U1 Cl3 2.5068(5) .
U1 Cl2 2.5162(4) .
U1 Cl2 2.5162(4) 7_565
U1 Cl1 2.5163(4) .
U1 Cl1 2.5164(4) 7_565
P1 C1 1.7960(16) .
P1 C1 1.7961(16) 2
P1 C7 1.7999(16) 2
P1 C7 1.7999(16) .
C1 C6 1.392(2) .
C1 C2 1.401(2) .
C2 C3 1.384(2) .
C3 C4 1.392(3) .
C4 C5 1.382(2) .
C5 C6 1.391(2) .
C7 C8 1.395(2) .
C7 C12 1.398(2) .
C8 C9 1.385(2) .
C9 C10 1.388(2) .
C10 C11 1.385(2) .
C11 C12 1.388(2) .
