Interaction of benzene and 1,2-bis(chloromercurio)tetrafluorobenzene. Supramolecular frameworks based on Hg · · · Cl, Hg · · · F, Hg · · · π and π‒π interactions
Gardinier, James R.; Gabbaï, François P.; Journal of the Chemical Society, Dalton Transactions  (2000) 2861–; doi:10.1039/b001420f

data_7009498
_publ_section_title
;
 Interaction of benzene and 1,2-bis(chloromercurio)tetrafluorobenzene.
 Supramolecular frameworks based on
 Hg&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;Cl,
 Hg&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;F,
 Hg&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;\p
 and \p--\p 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-C4H8O-0.5(C6H6)
_chemical_formula_sum            'C13 H11 Cl2 F4 Hg2 O'
_chemical_formula_weight         731.30
_chemical_name_common            C6F4Hg2Cl2-THF-0.5benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.9220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.042(2)
_cell_length_b                   7.1266(6)
_cell_length_c                   20.5464(17)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.01
_cell_volume                     3486.8(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    17.931
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.497
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0546
_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/[\s^2^(Fo^2^)+(0.1013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2407
_reflns_number_total             3052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001420f.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        3486.7(5)
_cod_database_code               7009498