#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:14:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178641 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/52/4075288.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_4075288
loop_
_publ_author_name
'Taylor, Thomas J.'
'Gabbaï, François P.'
_publ_section_title
;
 Supramolecular Stabilization of α,ω-Diphenylpolyynes by Complexation to
 the Tridentate Lewis Acid [o-C6F4Hg]3
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2143
_journal_paper_doi               10.1021/om060186w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C28 H5 F12 Hg3'
_chemical_formula_weight         1171.09
_chemical_name_common            Ph(CC)4Ph-2[(o-C6F4Hg)3]
_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                95.01(3)
_cell_angle_beta                 93.27(3)
_cell_angle_gamma                102.36(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9766(14)
_cell_length_b                   10.317(2)
_cell_length_c                   18.189(4)
_cell_measurement_temperature    110(2)
_cell_volume                     1270.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8031
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    18.194
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.230142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.968
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0377
_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)+(0.0380P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                3224
_reflns_number_total             3641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060186wsi20060225_112900.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1270.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075288
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
Hg1 Hg 0.25939(6) 0.84935(4) 0.65054(2) 0.01860(16) Uani 1 1 d .
Hg2 Hg 0.09815(6) 0.80863(4) 0.83341(2) 0.01904(17) Uani 1 1 d .
Hg3 Hg 0.06925(6) 0.51873(4) 0.70416(2) 0.02058(17) Uani 1 1 d .
C1 C 0.2712(16) 1.0090(11) 0.7288(6) 0.0182(18) Uani 1 1 d U
C2 C 0.3389(17) 1.1367(11) 0.7093(7) 0.0192(19) Uani 1 1 d U
C3 C 0.3538(17) 1.2487(12) 0.7589(7) 0.0230(19) Uani 1 1 d U
C4 C 0.2978(17) 1.2320(12) 0.8291(7) 0.0233(19) Uani 1 1 d U
C5 C 0.2317(17) 1.1054(12) 0.8496(6) 0.0208(19) Uani 1 1 d U
C6 C 0.2126(17) 0.9940(11) 0.8019(6) 0.0184(18) Uani 1 1 d U
C7 C -0.0263(16) 0.6190(12) 0.8582(6) 0.0192(19) Uani 1 1 d U
C8 C -0.1064(17) 0.6018(12) 0.9260(7) 0.0210(19) Uani 1 1 d U
C9 C -0.2005(17) 0.4780(12) 0.9433(7) 0.0215(19) Uani 1 1 d U
C10 C -0.2163(17) 0.3648(12) 0.8946(7) 0.022(2) Uani 1 1 d U
C11 C -0.1369(18) 0.3819(13) 0.8266(7) 0.025(3) Uani 1 1 d .
C12 C -0.0433(16) 0.5039(12) 0.8065(6) 0.020(2) Uani 1 1 d U
C13 C 0.1839(17) 0.5503(12) 0.6045(7) 0.0211(19) Uani 1 1 d U
C14 C 0.1843(17) 0.4390(12) 0.5544(7) 0.0209(19) Uani 1 1 d U
C15 C 0.2452(17) 0.4524(12) 0.4832(7) 0.0231(19) Uani 1 1 d U
C16 C 0.3072(17) 0.5779(13) 0.4610(7) 0.023(2) Uani 1 1 d U
C17 C 0.3120(17) 0.6913(12) 0.5106(7) 0.023(2) Uani 1 1 d U
C18 C 0.2484(17) 0.6771(12) 0.5804(7) 0.0217(19) Uani 1 1 d U
C19 C -0.3462(17) 0.8518(13) 0.7764(6) 0.023(3) Uani 1 1 d .
C20 C -0.3060(16) 0.9464(13) 0.8385(7) 0.022(3) Uani 1 1 d .
H20 H -0.2366 1.0349 0.8340 0.026 Uiso 1 1 calc R
C21 C -0.3664(17) 0.9116(12) 0.9055(7) 0.024(3) Uani 1 1 d .
H21 H -0.3427 0.9766 0.9472 0.028 Uiso 1 1 calc R
C22 C -0.4623(17) 0.7814(14) 0.9129(7) 0.027(3) Uani 1 1 d .
H22 H -0.5025 0.7569 0.9597 0.032 Uiso 1 1 calc R
C23 C -0.4995(17) 0.6872(13) 0.8514(7) 0.026(3) Uani 1 1 d .
H23 H -0.5656 0.5983 0.8567 0.031 Uiso 1 1 calc R
C24 C -0.4424(17) 0.7200(14) 0.7830(7) 0.028(3) Uani 1 1 d .
H24 H -0.4677 0.6549 0.7413 0.034 Uiso 1 1 calc R
C25 C -0.2773(18) 0.8895(12) 0.7060(7) 0.023(3) Uani 1 1 d .
C26 C -0.2108(18) 0.9239(12) 0.6491(7) 0.022(3) Uani 1 1 d .
C27 C -0.1286(18) 0.9585(11) 0.5866(7) 0.022(3) Uani 1 1 d .
C28 C -0.0448(19) 0.9861(12) 0.5320(7) 0.024(3) Uani 1 1 d .
F2 F 0.3955(11) 1.1567(7) 0.6406(4) 0.0311(17) Uani 1 1 d .
F3 F 0.4217(11) 1.3739(7) 0.7395(4) 0.0336(18) Uani 1 1 d .
F4 F 0.3165(11) 1.3420(7) 0.8787(4) 0.0326(18) Uani 1 1 d .
F5 F 0.1797(11) 1.0945(7) 0.9195(4) 0.0322(18) Uani 1 1 d .
F8 F -0.0868(10) 0.7072(7) 0.9766(4) 0.0277(16) Uani 1 1 d .
F9 F -0.2789(10) 0.4651(7) 1.0087(4) 0.0279(16) Uani 1 1 d .
F10 F -0.3023(10) 0.2449(7) 0.9118(4) 0.0309(17) Uani 1 1 d .
F11 F -0.1514(11) 0.2696(7) 0.7797(4) 0.0336(18) Uani 1 1 d .
F14 F 0.1216(11) 0.3128(7) 0.5725(4) 0.0321(18) Uani 1 1 d .
F15 F 0.2424(10) 0.3453(7) 0.4347(4) 0.0312(18) Uani 1 1 d .
F16 F 0.3599(11) 0.5916(7) 0.3917(4) 0.0324(17) Uani 1 1 d .
F17 F 0.3722(11) 0.8122(7) 0.4881(4) 0.0332(18) Uani 1 1 d .
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_3
C1 Hg1 C18 174.3(5) .
C6 Hg2 C7 176.2(5) .
C13 Hg3 C12 175.2(5) .
C2 C1 C6 118.4(10) .
C2 C1 Hg1 118.5(9) .
C6 C1 Hg1 123.1(8) .
F2 C2 C3 117.1(10) .
F2 C2 C1 120.9(10) .
C3 C2 C1 122.0(11) .
F3 C3 C4 119.7(11) .
F3 C3 C2 121.8(11) .
C4 C3 C2 118.6(11) .
F4 C4 C3 118.8(11) .
F4 C4 C5 121.0(11) .
C3 C4 C5 120.1(11) .
F5 C5 C6 119.7(11) .
F5 C5 C4 117.7(10) .
C6 C5 C4 122.6(12) .
C5 C6 C1 118.2(11) .
C5 C6 Hg2 121.0(9) .
C1 C6 Hg2 120.7(8) .
C8 C7 C12 118.1(11) .
C8 C7 Hg2 119.5(9) .
C12 C7 Hg2 122.2(9) .
F8 C8 C9 119.0(11) .
F8 C8 C7 119.4(11) .
C9 C8 C7 121.5(12) .
F9 C9 C8 120.0(11) .
F9 C9 C10 118.6(11) .
C8 C9 C10 121.4(12) .
F10 C10 C9 121.6(11) .
F10 C10 C11 121.3(11) .
C9 C10 C11 117.1(11) .
F11 C11 C12 120.0(11) .
F11 C11 C10 116.5(11) .
C12 C11 C10 123.5(11) .
C11 C12 C7 118.2(11) .
C11 C12 Hg3 120.5(9) .
C7 C12 Hg3 121.2(8) .
C14 C13 C18 117.5(11) .
C14 C13 Hg3 118.3(9) .
C18 C13 Hg3 124.0(9) .
F14 C14 C15 116.8(10) .
F14 C14 C13 121.5(11) .
C15 C14 C13 121.7(12) .
F15 C15 C16 118.7(11) .
F15 C15 C14 121.7(11) .
C16 C15 C14 119.6(11) .
F16 C16 C15 119.9(11) .
F16 C16 C17 120.2(11) .
C15 C16 C17 119.9(12) .
F17 C17 C18 120.7(11) .
F17 C17 C16 119.1(11) .
C18 C17 C16 120.1(12) .
C17 C18 C13 121.2(11) .
C17 C18 Hg1 117.9(9) .
C13 C18 Hg1 120.9(9) .
C20 C19 C24 120.4(11) .
C20 C19 C25 119.4(12) .
C24 C19 C25 120.1(11) .
C21 C20 C19 120.0(12) .
C20 C21 C22 120.2(12) .
C21 C22 C23 119.7(12) .
C24 C23 C22 121.3(13) .
C23 C24 C19 118.3(12) .
C26 C25 C19 176.7(13) .
C25 C26 C27 176.8(13) .
C28 C27 C26 175.7(13) .
C27 C28 C28 177.7(18) 2_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C1 2.066(11) .
Hg1 C18 2.080(12) .
Hg2 C6 2.053(12) .
Hg2 C7 2.063(12) .
Hg3 C13 2.047(13) .
Hg3 C12 2.066(12) .
C1 C2 1.385(17) .
C1 C6 1.424(16) .
C2 F2 1.352(14) .
C2 C3 1.383(16) .
C3 F3 1.362(14) .
C3 C4 1.371(17) .
C4 F4 1.366(14) .
C4 C5 1.380(18) .
C5 F5 1.351(14) .
C5 C6 1.355(16) .
C7 C8 1.392(17) .
C7 C12 1.429(17) .
C8 F8 1.340(14) .
C8 C9 1.377(17) .
C9 F9 1.343(14) .
C9 C10 1.384(17) .
C10 F10 1.326(14) .
C10 C11 1.393(18) .
C11 F11 1.360(14) .
C11 C12 1.379(17) .
C13 C14 1.402(16) .
C13 C18 1.405(18) .
C14 F14 1.357(14) .
C14 C15 1.396(17) .
C15 F15 1.348(13) .
C15 C16 1.377(18) .
C16 F16 1.342(14) .
C16 C17 1.407(17) .
C17 F17 1.335(14) .
C17 C18 1.380(17) .
C19 C20 1.401(17) .
C19 C24 1.401(18) .
C19 C25 1.449(18) .
C20 C21 1.364(17) .
C21 C22 1.388(18) .
C22 C23 1.391(18) .
C23 C24 1.376(18) .
C25 C26 1.208(17) .
C26 C27 1.345(18) .
C27 C28 1.205(18) .
C28 C28 1.38(3) 2_576
