#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013072.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_7013072
loop_
_publ_author_name
'Mason R. Haneline'
'Julie B. King'
'François P. Gabbaï'
_publ_section_title
;
 Methyl substituted benzene adducts of trimeric perfluoro-o-phenylene
 mercury
;
_journal_issue                   13
_journal_name_full               'Dalton Trans.'
_journal_page_first              2686
_journal_page_last               2690
_journal_paper_doi               10.1039/b304023b
_journal_year                    2003
_chemical_formula_sum            'C27 H12 F12 Hg3'
_chemical_formula_weight         1166.14
_chemical_name_common            (o-C6F4Hg)3-1,3,5(CH3)3(C6H3)
_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                 96.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.453(3)
_cell_length_b                   7.3780(15)
_cell_length_c                   22.030(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2657.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29640
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    17.391
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.252773
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.708
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0420
_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)+(0.0747P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4633
_reflns_number_total             6307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304023b.txt
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013072
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 0.31864(2) 0.52856(4) 0.477092(13) 0.04824(11) Uani 1 1 d . . .
Hg2 Hg 0.187993(19) 0.39678(4) 0.339989(14) 0.04986(11) Uani 1 1 d . . .
Hg3 Hg 0.11987(2) 0.34160(5) 0.487949(14) 0.05472(11) Uani 1 1 d . . .
F3 F 0.0953(4) 0.3188(9) 0.6261(2) 0.0862(18) Uani 1 1 d . . .
F4 F 0.1906(4) 0.4179(9) 0.7293(2) 0.0824(17) Uani 1 1 d . . .
F5 F 0.3397(4) 0.5649(9) 0.7225(2) 0.0830(18) Uani 1 1 d . . .
F6 F 0.3944(3) 0.6171(7) 0.6123(2) 0.0678(14) Uani 1 1 d . . .
F9 F 0.4835(3) 0.6650(8) 0.4338(3) 0.0728(15) Uani 1 1 d . . .
F10 F 0.5361(3) 0.6997(7) 0.3232(3) 0.0718(14) Uani 1 1 d . . .
F11 F 0.4396(4) 0.5945(8) 0.2207(2) 0.0743(15) Uani 1 1 d . . .
F12 F 0.2896(4) 0.4611(9) 0.2298(2) 0.0769(16) Uani 1 1 d . . .
F15 F 0.0339(3) 0.3023(9) 0.2425(2) 0.0779(16) Uani 1 1 d . . .
F16 F -0.1171(3) 0.1816(9) 0.2559(2) 0.0823(17) Uani 1 1 d . . .
F17 F -0.1632(4) 0.1196(10) 0.3674(3) 0.093(2) Uani 1 1 d . . .
F18 F -0.0567(4) 0.1906(11) 0.4682(3) 0.093(2) Uani 1 1 d . . .
C1 C 0.2751(5) 0.4991(10) 0.5612(4) 0.0477(17) Uani 1 1 d . . .
C2 C 0.1949(5) 0.4168(12) 0.5646(4) 0.0513(19) Uani 1 1 d . . .
C3 C 0.1706(6) 0.3943(12) 0.6214(4) 0.057(2) Uani 1 1 d . . .
C4 C 0.2176(6) 0.4407(13) 0.6746(4) 0.060(2) Uani 1 1 d . . .
C5 C 0.2930(6) 0.5180(13) 0.6706(4) 0.060(2) Uani 1 1 d . . .
C6 C 0.3202(5) 0.5453(11) 0.6139(4) 0.0519(19) Uani 1 1 d . . .
C7 C 0.3054(5) 0.4981(11) 0.3375(4) 0.053(2) Uani 1 1 d . . .
C8 C 0.3564(5) 0.5477(10) 0.3906(4) 0.0476(18) Uani 1 1 d . . .
C9 C 0.4324(5) 0.6133(10) 0.3835(4) 0.0492(18) Uani 1 1 d . . .
C10 C 0.4608(6) 0.6306(11) 0.3272(4) 0.057(2) Uani 1 1 d . . .
C11 C 0.4127(5) 0.5768(11) 0.2759(4) 0.0513(19) Uani 1 1 d . . .
C12 C 0.3358(6) 0.5123(12) 0.2823(4) 0.056(2) Uani 1 1 d . . .
C13 C 0.0459(5) 0.2817(12) 0.4084(4) 0.0516(18) Uani 1 1 d . . .
C14 C 0.0705(5) 0.3120(11) 0.3493(4) 0.0515(19) Uani 1 1 d . . .
C15 C 0.0145(6) 0.2754(13) 0.3010(4) 0.058(2) Uani 1 1 d . . .
C16 C -0.0644(6) 0.2115(13) 0.3055(4) 0.063(2) Uani 1 1 d . . .
C17 C -0.0875(5) 0.1850(13) 0.3622(4) 0.063(2) Uani 1 1 d . . .
C18 C -0.0314(6) 0.2187(14) 0.4118(4) 0.064(2) Uani 1 1 d . . .
C01 C 0.2212(6) -0.0603(12) 0.4209(4) 0.057(2) Uani 1 1 d . . .
C02 C 0.2384(6) -0.0419(10) 0.4837(4) 0.054(2) Uani 1 1 d . . .
H02A H 0.1988 -0.0740 0.5088 0.065 Uiso 1 1 calc R . .
C03 C 0.3135(6) 0.0236(11) 0.5102(4) 0.0523(19) Uani 1 1 d . . .
C04 C 0.3717(6) 0.0692(11) 0.4710(4) 0.058(2) Uani 1 1 d . . .
H04A H 0.4226 0.1118 0.4875 0.070 Uiso 1 1 calc R . .
C05 C 0.3554(6) 0.0525(11) 0.4083(4) 0.056(2) Uani 1 1 d . . .
C06 C 0.2789(7) -0.0104(12) 0.3838(4) 0.063(2) Uani 1 1 d . . .
H06A H 0.2668 -0.0186 0.3416 0.076 Uiso 1 1 calc R . .
C07 C 0.1381(6) -0.1412(14) 0.3930(5) 0.072(3) Uani 1 1 d . . .
H07A H 0.1362 -0.1439 0.3493 0.107 Uiso 1 1 calc R . .
H07B H 0.0942 -0.0675 0.4044 0.107 Uiso 1 1 calc R . .
H07C H 0.1326 -0.2621 0.4081 0.107 Uiso 1 1 calc R . .
C08 C 0.3337(7) 0.0397(13) 0.5780(4) 0.069(3) Uani 1 1 d . . .
H08A H 0.2874 0.0025 0.5979 0.104 Uiso 1 1 calc R . .
H08B H 0.3470 0.1633 0.5884 0.104 Uiso 1 1 calc R . .
H08C H 0.3797 -0.0365 0.5911 0.104 Uiso 1 1 calc R . .
C09 C 0.4194(7) 0.1001(14) 0.3673(5) 0.079(3) Uani 1 1 d . . .
H09A H 0.4681 0.1408 0.3916 0.119 Uiso 1 1 calc R . .
H09B H 0.3992 0.1948 0.3398 0.119 Uiso 1 1 calc R . .
H09C H 0.4319 -0.0049 0.3443 0.119 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 C8 176.4(3) . . ?
C1 Hg1 C04 92.6(3) . . ?
C8 Hg1 C04 85.9(3) . . ?
C14 Hg2 C7 174.6(3) . . ?
C14 Hg2 C06 95.2(3) . . ?
C7 Hg2 C06 86.9(3) . . ?
C2 Hg3 C13 176.3(3) . . ?
C2 Hg3 C02 87.4(3) . . ?
C13 Hg3 C02 94.8(3) . . ?
C6 C1 C2 118.2(7) . . ?
C6 C1 Hg1 122.1(6) . . ?
C2 C1 Hg1 119.6(6) . . ?
C3 C2 C1 117.2(8) . . ?
C3 C2 Hg3 120.6(7) . . ?
C1 C2 Hg3 122.2(6) . . ?
C2 C3 F3 118.6(8) . . ?
C2 C3 C4 123.8(9) . . ?
F3 C3 C4 117.6(7) . . ?
F4 C4 C3 121.7(9) . . ?
F4 C4 C5 120.0(8) . . ?
C3 C4 C5 118.3(8) . . ?
F5 C5 C4 118.9(8) . . ?
F5 C5 C6 120.9(9) . . ?
C4 C5 C6 120.1(8) . . ?
F6 C6 C1 119.6(8) . . ?
F6 C6 C5 118.0(8) . . ?
C1 C6 C5 122.4(8) . . ?
C12 C7 C8 118.3(8) . . ?
C12 C7 Hg2 119.0(7) . . ?
C8 C7 Hg2 122.7(6) . . ?
C9 C8 C7 117.7(7) . . ?
C9 C8 Hg1 120.0(6) . . ?
C7 C8 Hg1 122.3(6) . . ?
C8 C9 F9 119.7(7) . . ?
C8 C9 C10 122.8(8) . . ?
F9 C9 C10 117.5(8) . . ?
F10 C10 C11 120.5(8) . . ?
F10 C10 C9 119.9(8) . . ?
C11 C10 C9 119.6(8) . . ?
F11 C11 C10 120.1(8) . . ?
F11 C11 C12 121.8(8) . . ?
C10 C11 C12 118.1(7) . . ?
F12 C12 C7 120.4(8) . . ?
F12 C12 C11 116.2(7) . . ?
C7 C12 C11 123.4(8) . . ?
C18 C13 C14 117.7(8) . . ?
C18 C13 Hg3 119.4(6) . . ?
C14 C13 Hg3 122.8(6) . . ?
C15 C14 C13 116.8(8) . . ?
C15 C14 Hg2 122.9(6) . . ?
C13 C14 Hg2 120.2(6) . . ?
C14 C15 F15 119.9(8) . . ?
C14 C15 C16 124.6(8) . . ?
F15 C15 C16 115.5(7) . . ?
F16 C16 C17 120.4(9) . . ?
F16 C16 C15 121.5(8) . . ?
C17 C16 C15 118.1(8) . . ?
F17 C17 C16 118.9(8) . . ?
F17 C17 C18 122.8(8) . . ?
C16 C17 C18 118.3(8) . . ?
C13 C18 F18 118.8(8) . . ?
C13 C18 C17 124.5(8) . . ?
F18 C18 C17 116.7(8) . . ?
C06 C01 C02 119.4(9) . . ?
C06 C01 C07 120.3(9) . . ?
C02 C01 C07 120.3(8) . . ?
C01 C02 C03 121.6(8) . . ?
C01 C02 Hg3 93.1(5) . . ?
C03 C02 Hg3 100.5(5) . . ?
C02 C03 C04 117.4(8) . . ?
C02 C03 C08 122.2(8) . . ?
C04 C03 C08 120.3(9) . . ?
C05 C04 C03 121.7(8) . . ?
C05 C04 Hg1 95.9(5) . . ?
C03 C04 Hg1 91.1(5) . . ?
C04 C05 C06 118.9(8) . . ?
C04 C05 C09 120.6(9) . . ?
C06 C05 C09 120.5(9) . . ?
C01 C06 C05 121.0(9) . . ?
C01 C06 Hg2 95.3(6) . . ?
C05 C06 Hg2 99.4(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 2.071(8) . ?
Hg1 C8 2.074(8) . ?
Hg1 C04 3.506(8) . ?
Hg2 C14 2.065(8) . ?
Hg2 C7 2.078(9) . ?
Hg2 C06 3.445(8) . ?
Hg3 C2 2.053(8) . ?
Hg3 C13 2.066(8) . ?
Hg3 C02 3.443(8) . ?
F3 C3 1.372(10) . ?
F4 C4 1.341(9) . ?
F5 C5 1.351(9) . ?
F6 C6 1.335(10) . ?
F9 C9 1.368(10) . ?
F10 C10 1.352(10) . ?
F11 C11 1.346(9) . ?
F12 C12 1.364(10) . ?
F15 C15 1.377(9) . ?
F16 C16 1.335(9) . ?
F17 C17 1.353(10) . ?
F18 C18 1.371(10) . ?
C1 C6 1.350(11) . ?
C1 C2 1.462(12) . ?
C2 C3 1.366(11) . ?
C3 C4 1.374(12) . ?
C4 C5 1.377(13) . ?
C5 C6 1.388(12) . ?
C7 C12 1.369(11) . ?
C7 C8 1.409(11) . ?
C8 C9 1.366(11) . ?
C9 C10 1.381(11) . ?
C10 C11 1.366(12) . ?
C11 C12 1.374(12) . ?
C13 C18 1.364(12) . ?
C13 C14 1.422(11) . ?
C14 C15 1.355(11) . ?
C15 C16 1.396(12) . ?
C16 C17 1.361(12) . ?
C17 C18 1.372(12) . ?
C01 C06 1.372(13) . ?
C01 C02 1.387(11) . ?
C01 C07 1.553(13) . ?
C02 C03 1.392(12) . ?
C03 C04 1.401(12) . ?
C03 C08 1.499(12) . ?
C04 C05 1.382(12) . ?
C05 C06 1.392(14) . ?
C05 C09 1.505(12) . ?
