#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:14:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205214.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_7205214
loop_
_publ_author_name
'Deacon, Glen B.'
'Forsyth, Craig M.'
'Junk, Peter C.'
'Izgorodina, Ekaterina I.'
'Ness, Timothy J.'
'Meyer, Gerd'
'Pantenburg, Ingo'
_publ_section_title
;
 A supramolecular twist to the structures of
 bis(polyfluorophenyl)mercurials
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              88
_journal_paper_doi               10.1039/c0ce00258e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C12 F8 Hg N2 O4'
_chemical_formula_sum            'C12 F8 Hg N2 O4'
_chemical_formula_weight         588.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2625(4)
_cell_length_b                   13.1795(5)
_cell_length_c                   11.7280(5)
_cell_measurement_reflns_used    5589
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.34
_cell_volume                     1419.25(10)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16244
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.969
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00147(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0219
_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)+(0.0082P)²+1.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                2841
_reflns_number_total             3252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00258E.TXT
_cod_data_source_block           1321
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7205214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.715780(15) 0.127442(11) 0.944217(12) 0.01707(6) Uani 1 1 d . . .
C1 C 0.6533(4) 0.1963(3) 1.0877(3) 0.0169(8) Uani 1 1 d . . .
C2 C 0.7350(4) 0.2725(3) 1.1457(3) 0.0168(8) Uani 1 1 d . . .
C3 C 0.7008(4) 0.3160(3) 1.2467(3) 0.0165(8) Uani 1 1 d . . .
C4 C 0.5818(4) 0.2788(3) 1.2934(3) 0.0177(8) Uani 1 1 d . . .
C5 C 0.4979(4) 0.2024(3) 1.2395(3) 0.0211(9) Uani 1 1 d . . .
C6 C 0.5340(4) 0.1637(3) 1.1368(3) 0.0185(8) Uani 1 1 d . . .
F4 F 0.8496(2) 0.30882(17) 1.09886(18) 0.0221(5) Uani 1 1 d . . .
F2 F 0.3852(3) 0.16565(19) 1.2874(2) 0.0310(6) Uani 1 1 d . . .
F1 F 0.4473(2) 0.09086(18) 1.0852(2) 0.0274(5) Uani 1 1 d . . .
F3 F 0.5487(2) 0.31186(19) 1.39492(18) 0.0259(5) Uani 1 1 d . . .
N1 N 0.7892(4) 0.3965(3) 1.3065(3) 0.0232(8) Uani 1 1 d . . .
O1 O 0.7249(3) 0.4648(2) 1.3496(3) 0.0320(7) Uani 1 1 d . . .
O2 O 0.9216(3) 0.3906(2) 1.3097(3) 0.0340(8) Uani 1 1 d . . .
C12 C 0.7857(4) 0.0594(3) 0.8022(3) 0.0179(8) Uani 1 1 d . . .
C13 C 0.8706(4) -0.0275(3) 0.8116(3) 0.0194(8) Uani 1 1 d . . .
C14 C 0.7533(4) 0.0984(3) 0.6939(3) 0.0194(8) Uani 1 1 d . . .
N2 N 0.7677(4) 0.1031(3) 0.4841(3) 0.0308(9) Uani 1 1 d . . .
C15 C 0.9156(4) -0.0758(3) 0.7174(3) 0.0179(8) Uani 1 1 d . . .
C16 C 0.8759(4) -0.0353(3) 0.6099(3) 0.0186(8) Uani 1 1 d . . .
C17 C 0.7972(4) 0.0542(3) 0.5970(3) 0.0216(9) Uani 1 1 d . . .
F6 F 0.6729(3) 0.18396(19) 0.6791(2) 0.0302(6) Uani 1 1 d . . .
F8 F 0.9968(3) -0.15991(18) 0.7295(2) 0.0308(6) Uani 1 1 d . . .
F7 F 0.9104(3) -0.06916(19) 0.91496(19) 0.0314(6) Uani 1 1 d . . .
O3 O 0.7952(4) 0.1940(3) 0.4799(3) 0.0365(8) Uani 1 1 d . . .
O4 O 0.7244(4) 0.0498(3) 0.4015(3) 0.0482(10) Uani 1 1 d . . .
F9 F 0.9197(2) -0.08275(18) 0.51890(19) 0.0253(5) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 C12 178.06(14) . . ?
C1 Hg1 O2 97.62(12) . 4_565 ?
C12 Hg1 O2 84.29(12) . 4_565 ?
C1 Hg1 O1 73.67(12) . 2_647 ?
C12 Hg1 O1 105.96(12) . 2_647 ?
O2 Hg1 O1 113.51(8) 4_565 2_647 ?
C6 C1 C2 116.0(3) . . ?
C6 C1 Hg1 122.0(3) . . ?
C2 C1 Hg1 121.9(3) . . ?
F4 C2 C1 117.9(3) . . ?
F4 C2 C3 118.8(3) . . ?
C1 C2 C3 123.2(3) . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 N1 119.5(3) . . ?
C2 C3 N1 122.1(3) . . ?
F3 C4 C5 117.7(3) . . ?
F3 C4 C3 121.5(3) . . ?
C5 C4 C3 120.7(3) . . ?
F2 C5 C4 119.8(3) . . ?
F2 C5 C6 121.3(4) . . ?
C4 C5 C6 118.8(4) . . ?
F1 C6 C1 119.9(3) . . ?
F1 C6 C5 117.1(3) . . ?
C1 C6 C5 123.0(4) . . ?
O1 N1 O2 125.1(4) . . ?
O1 N1 C3 117.3(3) . . ?
O2 N1 C3 117.6(3) . . ?
C14 C12 C13 115.9(3) . . ?
C14 C12 Hg1 122.1(3) . . ?
C13 C12 Hg1 122.0(3) . . ?
F7 C13 C12 119.8(3) . . ?
F7 C13 C15 117.3(3) . . ?
C12 C13 C15 122.9(4) . . ?
F6 C14 C12 118.9(3) . . ?
F6 C14 C17 117.6(3) . . ?
C12 C14 C17 123.6(4) . . ?
O4 N2 O3 125.2(4) . . ?
O4 N2 C17 117.8(4) . . ?
O3 N2 C17 116.8(4) . . ?
F8 C15 C16 119.9(3) . . ?
F8 C15 C13 121.4(3) . . ?
C16 C15 C13 118.8(4) . . ?
F9 C16 C15 118.4(3) . . ?
F9 C16 C17 121.3(3) . . ?
C15 C16 C17 120.3(3) . . ?
C14 C17 C16 118.4(4) . . ?
C14 C17 N2 121.1(4) . . ?
C16 C17 N2 120.4(4) . . ?
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 2.061(4) . ?
Hg1 C12 2.069(4) . ?
Hg1 O2 2.973(3) 4_565 ?
Hg1 O1 3.224(3) 2_647 ?
C1 C6 1.381(5) . ?
C1 C2 1.381(5) . ?
C2 F4 1.345(4) . ?
C2 C3 1.390(5) . ?
C3 C4 1.383(5) . ?
C3 N1 1.462(5) . ?
C4 F3 1.341(4) . ?
C4 C5 1.374(5) . ?
C5 F2 1.340(4) . ?
C5 C6 1.389(5) . ?
C6 F1 1.343(4) . ?
N1 O1 1.224(4) . ?
N1 O2 1.225(4) . ?
C12 C14 1.367(5) . ?
C12 C13 1.385(5) . ?
C13 F7 1.338(4) . ?
C13 C15 1.385(5) . ?
C14 F6 1.351(4) . ?
C14 C17 1.384(5) . ?
N2 O4 1.221(5) . ?
N2 O3 1.227(5) . ?
N2 C17 1.465(5) . ?
C15 F8 1.337(4) . ?
C15 C16 1.374(5) . ?
C16 F9 1.345(4) . ?
C16 C17 1.385(6) . ?
