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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/4/30/75/4307502.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_4307502
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            'C22 H8 F10 Hg'
_chemical_formula_weight         662.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.948(2)
_cell_length_b                   6.8142(14)
_cell_length_c                   14.627(3)
_cell_measurement_temperature    110(2)
_cell_volume                     956.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7171
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    8.151
_exptl_absorpt_correction_T_min  0.670538
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.808
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0280
_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)+(0.0530P)²+2.5912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                1453
_reflns_number_total             1873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061998nsi20061006_062515.cif
_cod_data_source_block           bsad
_cod_original_cell_volume        956.3(3)
_cod_database_code               4307502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Hg1 Hg 1.0000 -1.0000 0.5000 0.02597(13) Uani 1 2 d S . .
F2 F 0.7839(4) -0.9970(3) 0.2962(2) 0.0292(7) Uani 1 1 d . . .
F3 F 0.5143(3) -0.8827(5) 0.2356(2) 0.0438(8) Uani 1 1 d . . .
F6 F 0.7826(3) -0.8447(5) 0.6103(2) 0.0417(7) Uani 1 1 d . . .
F4 F 0.3806(3) -0.7462(5) 0.3614(2) 0.0456(8) Uani 1 1 d . . .
F5 F 0.5147(3) -0.7212(5) 0.5483(2) 0.0459(8) Uani 1 1 d . . .
C4 C 0.5137(5) -0.8013(8) 0.3919(4) 0.0321(11) Uani 1 1 d . . .
C6 C 0.7187(5) -0.8544(7) 0.5166(3) 0.0303(11) Uani 1 1 d . . .
C5 C 0.5813(5) -0.7910(8) 0.4864(4) 0.0310(11) Uani 1 1 d . . .
C1 C 0.7915(5) -0.9246(8) 0.4553(4) 0.0296(10) Uani 1 1 d . . .
C3 C 0.5828(5) -0.8738(8) 0.3278(3) 0.0314(11) Uani 1 1 d . . .
C2 C 0.7191(5) -0.9319(8) 0.3611(4) 0.0295(10) Uani 1 1 d . . .
C8 C 1.1476(7) -0.5055(6) 0.6695(4) 0.0310(13) Uani 1 1 d . . .
H8A H 1.2196 -0.5189 0.7266 0.037 Uiso 1 1 calc R . .
C11 C 1.0665(6) -0.5388(8) 0.4990(4) 0.0282(11) Uani 1 1 d . . .
C10 C 1.0854(6) -0.5947(8) 0.4099(4) 0.0370(12) Uani 1 1 d . . .
H10A H 1.1724 -0.6483 0.4071 0.044 Uiso 1 1 calc R . .
C9 C 1.0179(6) -0.4265(10) 0.6720(4) 0.0402(12) Uani 1 1 d . . .
H9A H 1.0023 -0.3878 0.7308 0.048 Uiso 1 1 calc R . .
C7 C 1.1708(6) -0.5633(9) 0.5852(4) 0.0345(11) Uani 1 1 d . . .
H11A H 1.2577 -0.6204 0.5846 0.041 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'
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
C1 Hg1 C1 180.000(1) 3_736 . ?
F4 C4 C5 120.1(5) . . ?
F4 C4 C3 119.9(4) . . ?
C5 C4 C3 119.9(5) . . ?
F6 C6 C1 119.3(4) . . ?
F6 C6 C5 117.8(4) . . ?
C1 C6 C5 122.9(4) . . ?
F5 C5 C4 120.0(4) . . ?
F5 C5 C6 121.0(4) . . ?
C4 C5 C6 118.9(4) . . ?
C2 C1 C6 116.0(5) . . ?
C2 C1 Hg1 121.6(4) . . ?
C6 C1 Hg1 122.4(4) . . ?
F3 C3 C2 122.4(4) . . ?
F3 C3 C4 118.8(4) . . ?
C2 C3 C4 118.8(4) . . ?
F2 C2 C3 117.0(5) . . ?
F2 C2 C1 119.6(5) . . ?
C3 C2 C1 123.4(5) . . ?
C7 C8 C9 120.4(6) . . ?
C7 C11 C10 122.9(5) . . ?
C7 C11 C11 119.3(6) . 3_746 ?
C10 C11 C11 117.8(7) . 3_746 ?
C9 C10 C11 121.8(5) 3_746 . ?
C10 C9 C8 120.0(5) 3_746 . ?
C8 C7 C11 120.6(5) . . ?
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 C1 2.068(5) 3_736 ?
Hg1 C1 2.068(5) . ?
F2 C2 1.356(6) . ?
F3 C3 1.343(5) . ?
F6 C6 1.351(5) . ?
F4 C4 1.334(6) . ?
F5 C5 1.343(6) . ?
C4 C5 1.370(7) . ?
C4 C3 1.391(7) . ?
C6 C1 1.379(7) . ?
C6 C5 1.390(7) . ?
C1 C2 1.376(7) . ?
C3 C2 1.373(7) . ?
C8 C7 1.371(9) . ?
C8 C9 1.408(9) . ?
C11 C7 1.415(8) . ?
C11 C10 1.417(7) . ?
C11 C11 1.432(11) 3_746 ?
C10 C9 1.364(8) 3_746 ?
C9 C10 1.364(8) 3_746 ?
