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#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007845.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_7007845
loop_
_publ_author_name
'Taylor, Thomas J.'
'Burress, Charlotte N.'
'Pandey, Laxman'
'Gabbaï, François P'
_publ_section_title
;
 Structural and photophysical studies of phenanthrene adducts involving
 C6F5HgCl and [o-C6F4Hg]3.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4654
_journal_page_last               4656
_journal_paper_doi               10.1039/b611564k
_journal_year                    2006
_chemical_formula_moiety         'Hg Cl F5 C6, C13 H10'
_chemical_formula_sum            'C19 H10 Cl F5 Hg'
_chemical_formula_weight         569.31
_chemical_name_common            pentafluoroHgCl/fluorene
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 102.402(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.770(3)
_cell_length_b                   35.555(16)
_cell_length_c                   7.066(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1661.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4377
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    9.477
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.192399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.549
_refine_diff_density_min         -3.376
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0684
_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)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                1297
_reflns_number_total             1873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611564k.txt
_cod_data_source_block           lowersad
_cod_original_cell_volume        1661.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.04404(2) 0.2500 0.0374(3) Uani 1 2 d S . .
Cl1 Cl 0.0000 -0.02014(13) 0.2500 0.0491(11) Uani 1 2 d S . .
F2 F 0.1140(10) 0.1041(2) 0.5867(10) 0.0466(17) Uani 1 1 d . . .
F3 F 0.1120(11) 0.1796(2) 0.5898(10) 0.0529(19) Uani 1 1 d . . .
F4 F 0.0000 0.2177(3) 0.2500 0.047(2) Uani 1 2 d S . .
C1 C 0.0000 0.1004(5) 0.2500 0.0372(17) Uani 1 2 d SU . .
C2 C 0.0548(16) 0.1213(4) 0.4211(17) 0.0373(16) Uani 1 1 d U . .
C3 C 0.0520(17) 0.1619(4) 0.4231(17) 0.0371(16) Uani 1 1 d U . .
C4 C 0.0000 0.1799(5) 0.2500 0.0372(17) Uani 1 2 d SU . .
C11 C 0.5000 0.1518(4) 0.2500 0.100(3) Uani 1 2 d SGU . .
C12 C 0.549(3) 0.1735(8) 0.417(2) 0.100(3) Uani 0.50 1 d PGU . .
H12A H 0.5854 0.1620 0.5449 0.120 Uiso 0.50 1 d PR . .
C13 C 0.548(8) 0.2125(8) 0.404(6) 0.100(3) Uani 0.50 1 d PGU . .
H13A H 0.5823 0.2280 0.5194 0.120 Uiso 0.50 1 d PR . .
C14 C 0.497(11) 0.2298(4) 0.224(8) 0.100(3) Uani 0.50 1 d PGU . .
H14A H 0.4958 0.2567 0.2130 0.120 Uiso 0.50 1 d PR . .
C15 C 0.448(8) 0.2081(8) 0.056(6) 0.100(3) Uani 0.50 1 d PGU . .
H15A H 0.4125 0.2195 -0.0675 0.120 Uiso 0.50 1 d PR . .
C16 C 0.449(3) 0.1691(8) 0.0697(18) 0.100(3) Uani 0.50 1 d PGU . .
C21 C 0.5000 0.1150(5) 0.2500 0.100(3) Uani 1 2 d SGU . .
C22 C 0.547(2) 0.0907(6) 0.4075(10) 0.100(3) Uani 0.50 1 d PGU . .
H22A H 0.5866 0.1006 0.5361 0.120 Uiso 0.50 1 d PR . .
C23 C 0.535(4) 0.0520(6) 0.378(3) 0.100(3) Uani 0.50 1 d PGU . .
H23A H 0.5670 0.0353 0.4871 0.119 Uiso 0.50 1 d PR . .
C24 C 0.477(5) 0.0376(5) 0.192(3) 0.099(3) Uani 0.50 1 d PGU . .
H24A H 0.4688 0.0109 0.1718 0.119 Uiso 0.50 1 d PR . .
C25 C 0.430(4) 0.0619(5) 0.034(2) 0.071(12) Uani 0.50 1 d PG . .
H25A H 0.3900 0.0519 -0.0946 0.085 Uiso 0.50 1 d PR . .
C26 C 0.4418(16) 0.1006(5) 0.0634(6) 0.100(3) Uani 0.50 1 d PGU . .
C30 C 0.407(3) 0.1363(6) -0.0618(9) 0.073(11) Uani 0.50 1 d PG . .
H30A H 0.5036 0.1370 -0.1436 0.088 Uiso 0.50 1 d PR . .
H30B H 0.2737 0.1367 -0.1428 0.088 Uiso 0.50 1 d PR . .
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 180.0 . . ?
C2 C1 C2 116.0(17) . 2 ?
C2 C1 Hg1 122.0(8) . . ?
C2 C1 Hg1 122.0(8) 2 . ?
F2 C2 C1 120.0(12) . . ?
F2 C2 C3 117.5(10) . . ?
C1 C2 C3 122.5(11) . . ?
F3 C3 C4 123.3(12) . . ?
F3 C3 C2 118.9(10) . . ?
C4 C3 C2 117.6(12) . . ?
F4 C4 C3 118.1(9) . 2 ?
F4 C4 C3 118.1(9) . . ?
C3 C4 C3 123.8(17) 2 . ?
C21 C11 C12 123.7(12) . . ?
C21 C11 C16 116.3(12) . . ?
C12 C11 C16 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C30 138.3(15) . . ?
C11 C16 C30 101.7(15) . . ?
C11 C21 C22 128.4(5) . . ?
C11 C21 C26 111.6(5) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C30 137.3 . . ?
C21 C26 C30 102.7 . . ?
C16 C30 C26 107.7(7) . . ?
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 2.005(19) . ?
Hg1 Cl1 2.282(5) . ?
F2 C2 1.306(14) . ?
F3 C3 1.320(14) . ?
F4 C4 1.34(2) . ?
C1 C2 1.399(16) . ?
C1 C2 1.399(16) 2 ?
C2 C3 1.442(19) . ?
C3 C4 1.358(15) . ?
C4 C3 1.358(15) 2 ?
C11 C21 1.31(2) . ?
C11 C12 1.3901 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C30 1.48(3) . ?
C21 C22 1.3900 . ?
C21 C26 1.3901 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C30 1.5360 . ?
