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#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307500.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_4307500
loop_
_publ_author_name
'Charlotte N. Burress'
'Martha I. Bodine'
'Oussama Elbjeirami'
'Joseph H. Reibenspies'
'Mohammad A. Omary'
'François P. Gabbaï'
_publ_section_title
;
Enhancement of External Spin-Orbit Coupling Effects Caused by
Metal-Metal Cooperativity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1388
_journal_page_last               1395
_journal_paper_doi               10.1021/ic061998n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H10 F10 Hg'
_chemical_formula_weight         700.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.37(3)
_cell_angle_beta                 107.29(3)
_cell_angle_gamma                108.90(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0988(14)
_cell_length_b                   8.1504(16)
_cell_length_c                   10.740(2)
_cell_measurement_temperature    293(2)
_cell_volume                     556.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    7.012
_exptl_absorpt_correction_T_max  0.2275
_exptl_absorpt_correction_T_min  0.2275
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0457
_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 
 [0.00000+1.00000exp(1.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0280P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1649
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061998nsi20061006_062444.cif
_cod_data_source_block           wsad
_cod_original_cell_volume        556.34(19)
_cod_database_code               4307500
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.5000 0.0000 0.0749(2) Uani 1 2 d S . .
C1A C 0.6095(13) 0.4004(9) 0.1706(8) 0.071(2) Uani 1 1 d . . .
F2 F 0.2750(9) 0.2823(8) 0.1850(6) 0.1172(18) Uani 1 1 d . . .
C2A C 0.4852(14) 0.3130(11) 0.2374(9) 0.085(2) Uani 1 1 d . . .
F3 F 0.4123(12) 0.1528(9) 0.4064(6) 0.145(2) Uani 1 1 d . . .
C3A C 0.5464(19) 0.2482(12) 0.3489(9) 0.097(3) Uani 1 1 d . . .
F4 F 0.8327(12) 0.2124(9) 0.5144(6) 0.144(2) Uani 1 1 d . . .
C4A C 0.756(2) 0.2718(12) 0.4012(9) 0.097(3) Uani 1 1 d . . .
F5 F 1.1020(10) 0.3904(9) 0.3920(6) 0.135(2) Uani 1 1 d . . .
C5A C 0.8934(16) 0.3634(12) 0.3424(10) 0.093(3) Uani 1 1 d . . .
F6 F 0.9593(8) 0.5197(8) 0.1685(6) 0.1163(17) Uani 1 1 d . . .
C6A C 0.8194(15) 0.4253(11) 0.2270(9) 0.085(2) Uani 1 1 d . . .
C1 C 0.4697(9) -0.0511(9) 0.0531(7) 0.0863(13) Uani 0.50 1 d PG A -1
C2 C 0.3706(11) -0.1511(11) 0.1372(8) 0.0863(13) Uani 0.50 1 d PG A -1
H2A H 0.2241 -0.1854 0.1177 0.104 Uiso 0.50 1 d PG A -1
C3 C 0.4869(13) -0.1963(11) 0.2445(9) 0.0863(13) Uani 0.50 1 d PG A -1
H3A H 0.4198 -0.2628 0.2994 0.104 Uiso 0.50 1 d PG A -1
C4 C 0.7077(14) -0.1468(11) 0.2773(9) 0.0863(13) Uani 0.50 1 d PG A -1
H4A H 0.7845 -0.1784 0.3544 0.104 Uiso 0.50 1 d PG A -1
C5 C 0.8100(12) -0.0548(11) 0.1997(8) 0.0863(13) Uani 0.50 1 d PG A -1
H5A H 0.9563 -0.0253 0.2215 0.104 Uiso 0.50 1 d PG A -1
C6 C 0.6945(10) -0.0029(9) 0.0845(7) 0.0863(13) Uani 0.50 1 d PG A -1
C7 C 0.3949(9) 0.0212(9) -0.0652(7) 0.0863(13) Uani 0.50 1 d PG A -1
C8 C 0.1909(11) 0.0152(11) -0.1398(8) 0.0863(13) Uani 0.50 1 d PG A -1
H8A H 0.0729 -0.0458 -0.1157 0.104 Uiso 0.50 1 d PG A -1
C9 C 0.1711(13) 0.1006(12) -0.2476(9) 0.0863(13) Uani 0.50 1 d PG A -1
H9A H 0.0368 0.0985 -0.2977 0.104 Uiso 0.50 1 d PG A -1
C10 C 0.3470(14) 0.1932(11) -0.2872(8) 0.0863(13) Uani 0.50 1 d PG A -1
H10B H 0.3274 0.2522 -0.3614 0.104 Uiso 0.50 1 d PG A -1
C11 C 0.5382(13) 0.1965(11) -0.2197(8) 0.0863(13) Uani 0.50 1 d PG A -1
H11A H 0.6526 0.2568 -0.2475 0.104 Uiso 0.50 1 d PG A -1
C12 C 0.5729(10) 0.1097(9) -0.1054(7) 0.0863(13) Uani 0.50 1 d PG A -1
C13 C 0.7551(11) 0.0880(11) -0.0176(8) 0.0863(13) Uani 0.50 1 d PG A -1
H13A H 0.8905 0.1263 -0.0252 0.104 Uiso 0.50 1 d PG A -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
C1A Hg1 C1A 180.0(3) 2_665 . ?
C2A C1A C6A 114.8(8) . . ?
C2A C1A Hg1 123.3(7) . . ?
C6A C1A Hg1 121.9(6) . . ?
C3A C2A C1A 126.2(10) . . ?
C3A C2A F2 116.4(9) . . ?
C1A C2A F2 117.4(8) . . ?
C2A C3A F3 123.1(11) . . ?
C2A C3A C4A 117.6(9) . . ?
F3 C3A C4A 119.1(9) . . ?
F4 C4A C5A 117.9(12) . . ?
F4 C4A C3A 121.9(10) . . ?
C5A C4A C3A 120.2(10) . . ?
C4A C5A F5 121.7(11) . . ?
C4A C5A C6A 119.1(10) . . ?
F5 C5A C6A 119.1(10) . . ?
F6 C6A C5A 119.1(9) . . ?
F6 C6A C1A 118.9(8) . . ?
C5A C6A C1A 122.0(9) . . ?
C2 C1 C7 133.9 . . ?
C2 C1 C6 118.8 . . ?
C7 C1 C6 107.3 . . ?
C3 C2 C1 119.7 . . ?
C2 C3 C4 121.8 . . ?
C5 C4 C3 121.1 . . ?
C4 C5 C6 119.5 . . ?
C5 C6 C13 132.6 . . ?
C5 C6 C1 119.0 . . ?
C13 C6 C1 108.4 . . ?
C8 C7 C12 120.6 . . ?
C8 C7 C1 131.9 . . ?
C12 C7 C1 107.5 . . ?
C9 C8 C7 117.9 . . ?
C8 C9 C10 122.3 . . ?
C11 C10 C9 120.4 . . ?
C10 C11 C12 121.0 . . ?
C13 C12 C11 133.2 . . ?
C13 C12 C7 109.0 . . ?
C11 C12 C7 117.8 . . ?
C12 C13 C6 107.6 . . ?
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
Hg1 C1A 2.062(8) 2_665 ?
Hg1 C1A 2.062(8) . ?
C1A C2A 1.340(11) . ?
C1A C6A 1.375(12) . ?
F2 C2A 1.363(10) . ?
C2A C3A 1.330(12) . ?
F3 C3A 1.337(11) . ?
C3A C4A 1.368(14) . ?
F4 C4A 1.348(10) . ?
C4A C5A 1.353(14) . ?
F5 C5A 1.356(11) . ?
C5A C6A 1.371(12) . ?
F6 C6A 1.369(10) . ?
C1 C2 1.420(3) . ?
C1 C7 1.443(3) . ?
C1 C6 1.443(3) . ?
C2 C3 1.341(2) . ?
C3 C4 1.414(3) . ?
C4 C5 1.349(2) . ?
C5 C6 1.425(3) . ?
C6 C13 1.431(3) . ?
C7 C8 1.416(3) . ?
C7 C12 1.432(3) . ?
C8 C9 1.360(2) . ?
C9 C10 1.424(3) . ?
C10 C11 1.327(2) . ?
C11 C12 1.430(3) . ?
C12 C13 1.423(3) . ?
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
C1A Hg1 C1A C2A 75(100) 2_665 . . . ?
C1A Hg1 C1A C6A -102(100) 2_665 . . . ?
C6A C1A C2A C3A -1.2(13) . . . . ?
Hg1 C1A C2A C3A -178.8(7) . . . . ?
C6A C1A C2A F2 -179.1(7) . . . . ?
Hg1 C1A C2A F2 3.3(11) . . . . ?
C1A C2A C3A F3 -175.7(9) . . . . ?
F2 C2A C3A F3 2.1(13) . . . . ?
C1A C2A C3A C4A -0.1(14) . . . . ?
F2 C2A C3A C4A 177.7(8) . . . . ?
C2A C3A C4A F4 179.3(8) . . . . ?
F3 C3A C4A F4 -4.9(14) . . . . ?
C2A C3A C4A C5A 2.2(14) . . . . ?
F3 C3A C4A C5A 178.0(8) . . . . ?
F4 C4A C5A F5 2.3(13) . . . . ?
C3A C4A C5A F5 179.6(8) . . . . ?
F4 C4A C5A C6A 179.9(7) . . . . ?
C3A C4A C5A C6A -2.8(14) . . . . ?
C4A C5A C6A F6 179.3(8) . . . . ?
F5 C5A C6A F6 -3.1(12) . . . . ?
C4A C5A C6A C1A 1.5(13) . . . . ?
F5 C5A C6A C1A 179.1(7) . . . . ?
C2A C1A C6A F6 -177.3(7) . . . . ?
Hg1 C1A C6A F6 0.3(10) . . . . ?
C2A C1A C6A C5A 0.5(11) . . . . ?
Hg1 C1A C6A C5A 178.2(6) . . . . ?
C7 C1 C2 C3 -178.4 . . . . ?
C6 C1 C2 C3 1.1 . . . . ?
C1 C2 C3 C4 0.1 . . . . ?
C2 C3 C4 C5 -1.5 . . . . ?
C3 C4 C5 C6 1.6 . . . . ?
C4 C5 C6 C13 -177.5 . . . . ?
C4 C5 C6 C1 -0.3 . . . . ?
C2 C1 C6 C5 -1.0 . . . . ?
C7 C1 C6 C5 178.6 . . . . ?
C2 C1 C6 C13 176.8 . . . . ?
C7 C1 C6 C13 -3.6 . . . . ?
C2 C1 C7 C8 -0.5 . . . . ?
C6 C1 C7 C8 180.0 . . . . ?
C2 C1 C7 C12 -179.7 . . . . ?
C6 C1 C7 C12 0.8 . . . . ?
C12 C7 C8 C9 -2.1 . . . . ?
C1 C7 C8 C9 178.8 . . . . ?
C7 C8 C9 C10 0.4 . . . . ?
C8 C9 C10 C11 1.0 . . . . ?
C9 C10 C11 C12 -0.8 . . . . ?
C10 C11 C12 C13 178.2 . . . . ?
C10 C11 C12 C7 -0.8 . . . . ?
C8 C7 C12 C13 -177.0 . . . . ?
C1 C7 C12 C13 2.3 . . . . ?
C8 C7 C12 C11 2.3 . . . . ?
C1 C7 C12 C11 -178.4 . . . . ?
C11 C12 C13 C6 176.4 . . . . ?
C7 C12 C13 C6 -4.5 . . . . ?
C5 C6 C13 C12 -177.6 . . . . ?
C1 C6 C13 C12 5.0 . . . . ?
