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#$Date: 2016-03-25 11:36:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009499.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_7009499
loop_
_publ_author_name
'Gardinier, James R.'
'Gabbaï, François P.'
_publ_section_title
;
 Interaction of benzene and 1,2-bis(chloromercurio)tetrafluorobenzene.
 Supramolecular frameworks based on
 Hg  · · ·  Cl,
 Hg  · · ·  F,
 Hg  · · ·  π
 and π--π interactions
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2861
_journal_paper_doi               10.1039/b001420f
_journal_year                    2000
_chemical_formula_moiety         C6F4Hg2Cl2-1.5(C6H6)
_chemical_formula_sum            'C15 H9 Cl2 F4 Hg2'
_chemical_formula_weight         737.30
_chemical_name_common            C6F4Hg2Cl2-1.5benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 99.195(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9488(7)
_cell_length_b                   32.206(3)
_cell_length_c                   6.6881(6)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.53
_cell_volume                     1690.1(3)
_computing_cell_refinement       'Bruker SMART '
_computing_data_collection       'Bruker SMART '
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8768
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    18.493
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.269
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2508
_reflns_number_total             2961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001420f.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        1690.2(3)
_cod_database_code               7009499
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 0.71738(5) 0.290598(12) 0.11291(5) 0.01871(15) Uani 1 1 d . . .
Hg2 Hg 0.47938(5) 0.318868(12) 0.51525(5) 0.01956(15) Uani 1 1 d . . .
Cl1 Cl 0.8316(3) 0.22467(8) 0.0958(4) 0.0215(5) Uani 1 1 d . . .
Cl2 Cl 0.3969(3) 0.27136(8) 0.7429(4) 0.0236(6) Uani 1 1 d . . .
F3 F 0.4285(8) 0.41410(19) 0.4895(9) 0.0273(14) Uani 1 1 d . . .
F4 F 0.4742(8) 0.47084(19) 0.2048(9) 0.0334(15) Uani 1 1 d . . .
F5 F 0.6214(8) 0.44818(19) -0.1181(9) 0.0331(15) Uani 1 1 d . . .
F6 F 0.7171(7) 0.36908(18) -0.1628(8) 0.0248(13) Uani 1 1 d . . .
C1 C 0.6220(14) 0.3493(3) 0.1427(15) 0.025(2) Uani 1 1 d U . .
C2 C 0.5435(13) 0.3611(3) 0.3082(14) 0.0194(19) Uani 1 1 d U . .
C3 C 0.5001(13) 0.4017(3) 0.3272(15) 0.024(2) Uani 1 1 d U . .
C4 C 0.5238(13) 0.4311(3) 0.1864(16) 0.024(2) Uani 1 1 d U . .
C5 C 0.5968(14) 0.4205(3) 0.0206(15) 0.025(2) Uani 1 1 d U . .
C6 C 0.6424(13) 0.3791(3) 0.0032(14) 0.022(2) Uani 1 1 d U . .
C11 C 1.0953(12) 0.3201(4) 0.2654(17) 0.026(2) Uani 1 1 d U . .
H11A H 1.0969 0.2930 0.3146 0.032 Uiso 1 1 calc R . .
C12 C 1.0576(14) 0.3522(4) 0.3852(17) 0.031(2) Uani 1 1 d U . .
H12A H 1.0358 0.3468 0.5152 0.037 Uiso 1 1 calc R . .
C13 C 1.0516(15) 0.3932(4) 0.3137(17) 0.035(2) Uani 1 1 d U . .
H13A H 1.0255 0.4148 0.3955 0.042 Uiso 1 1 calc R . .
C14 C 1.0847(15) 0.4012(4) 0.1200(19) 0.040(3) Uani 1 1 d U . .
H14A H 1.0824 0.4284 0.0725 0.048 Uiso 1 1 calc R . .
C15 C 1.1203(15) 0.3698(5) 0.0005(19) 0.044(3) Uani 1 1 d U . .
H15A H 1.1388 0.3751 -0.1310 0.053 Uiso 1 1 calc R . .
C16 C 1.1299(14) 0.3270(4) 0.079(2) 0.038(3) Uani 1 1 d U . .
H16A H 1.1594 0.3052 0.0009 0.046 Uiso 1 1 calc R . .
C21 C 0.9523(16) 0.4877(4) 0.6804(17) 0.035(3) Uani 1 1 d . . .
H21A H 0.9205 0.4797 0.8026 0.042 Uiso 1 1 calc R . .
C22 C 0.8286(15) 0.4949(4) 0.5146(17) 0.032(3) Uani 1 1 d . . .
H22A H 0.7142 0.4912 0.5245 0.038 Uiso 1 1 calc R . .
C23 C 0.8752(16) 0.5077(4) 0.333(2) 0.039(3) Uani 1 1 d . . .
H23A H 0.7923 0.5131 0.2214 0.046 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'
Cl Cl 0.1484 0.1585 '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 Cl1 177.2(3) . . ?
C2 Hg2 Cl2 177.9(3) . . ?
C6 C1 C2 117.6(9) . . ?
C6 C1 Hg1 119.5(8) . . ?
C2 C1 Hg1 122.7(7) . . ?
C3 C2 C1 118.9(9) . . ?
C3 C2 Hg2 118.5(8) . . ?
C1 C2 Hg2 122.5(7) . . ?
C2 C3 F3 120.0(9) . . ?
C2 C3 C4 122.3(10) . . ?
F3 C3 C4 117.7(9) . . ?
F4 C4 C3 121.3(10) . . ?
F4 C4 C5 118.5(9) . . ?
C3 C4 C5 120.2(10) . . ?
F5 C5 C4 121.7(10) . . ?
F5 C5 C6 121.2(10) . . ?
C4 C5 C6 117.2(10) . . ?
C1 C6 F6 120.0(9) . . ?
C1 C6 C5 123.7(10) . . ?
F6 C6 C5 116.3(9) . . ?
C16 C11 C12 121.0(12) . . ?
C11 C12 C13 120.7(11) . . ?
C14 C13 C12 119.5(12) . . ?
C15 C14 C13 120.2(13) . . ?
C14 C15 C16 119.6(12) . . ?
C11 C16 C15 118.9(12) . . ?
C22 C21 C23 120.7(11) . 3_766 ?
C21 C22 C23 119.9(11) . . ?
C22 C23 C21 119.4(12) . 3_766 ?
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 2.059(10) . ?
Hg1 Cl1 2.319(3) . ?
Hg2 C2 2.063(10) . ?
Hg2 Cl2 2.325(3) . ?
F3 C3 1.364(12) . ?
F4 C4 1.349(12) . ?
F5 C5 1.324(12) . ?
F6 C6 1.378(11) . ?
C1 C6 1.366(14) . ?
C1 C2 1.407(14) . ?
C2 C3 1.362(14) . ?
C3 C4 1.371(15) . ?
C4 C5 1.375(15) . ?
C5 C6 1.390(15) . ?
C11 C16 1.335(17) . ?
C11 C12 1.371(15) . ?
C12 C13 1.403(17) . ?
C13 C14 1.386(17) . ?
C14 C15 1.348(18) . ?
C15 C16 1.475(19) . ?
C21 C22 1.379(16) . ?
C21 C23 1.396(17) 3_766 ?
C22 C23 1.387(17) . ?
C23 C21 1.396(17) 3_766 ?
