#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205215.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_7205215
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                 105.339(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7462(3)
_cell_length_b                   8.5095(2)
_cell_length_c                   13.1712(3)
_cell_measurement_reflns_used    2132
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      0.41
_cell_volume                     1377.71(6)
_computing_cell_refinement       'Denzo SMN (Otwinoski and Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS, 2004)'
_computing_data_reduction        'Denzo SMN (Otwinoski and Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Enraf Nonius KAPPA CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12971
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.300
_exptl_absorpt_correction_T_max  0.3213
_exptl_absorpt_correction_T_min  0.1645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_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         3.962
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0361
_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)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2693
_reflns_number_total             3155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00258E.TXT
_cod_data_source_block           cf378ab
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7205215
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 0.624999(16) 0.26505(2) 0.078518(16) 0.01654(10) Uani 1 1 d . . .
F1 F 0.7935(2) 0.1587(4) 0.2814(2) 0.0205(7) Uani 1 1 d . . .
F2 F 0.6877(2) 0.4386(4) 0.5491(2) 0.0235(7) Uani 1 1 d . . .
F3 F 0.5191(2) 0.5604(4) 0.4024(3) 0.0284(8) Uani 1 1 d . . .
F4 F 0.4844(2) 0.4805(4) 0.2006(3) 0.0272(8) Uani 1 1 d . . .
F5 F 0.4575(2) 0.0916(4) -0.1169(2) 0.0233(7) Uani 1 1 d . . .
F6 F 0.6439(3) 0.1327(4) -0.3809(3) 0.0325(8) Uani 1 1 d . . .
F7 F 0.8104(3) 0.2755(5) -0.2426(3) 0.0392(10) Uani 1 1 d . . .
F8 F 0.8012(3) 0.3307(5) -0.0447(3) 0.0355(9) Uani 1 1 d . . .
O1 O 0.8746(3) 0.1035(5) 0.4815(3) 0.0311(10) Uani 1 1 d . . .
O2 O 0.8851(3) 0.3226(5) 0.5678(3) 0.0240(9) Uani 1 1 d . . .
O3 O 0.4787(3) -0.0673(5) -0.3830(3) 0.0311(10) Uani 1 1 d . . .
O4 O 0.3636(3) 0.0743(5) -0.3252(3) 0.0289(10) Uani 1 1 d . . .
N1 N 0.8402(4) 0.2340(5) 0.4952(4) 0.0171(10) Uani 1 1 d . . .
N2 N 0.4564(4) 0.0339(5) -0.3255(4) 0.0218(10) Uani 1 1 d . . .
C1 C 0.6379(4) 0.3134(7) 0.2340(4) 0.0179(11) Uani 1 1 d . . .
C2 C 0.7240(5) 0.2538(5) 0.3122(5) 0.0155(11) Uani 1 1 d . . .
C3 C 0.7448(4) 0.2938(6) 0.4188(4) 0.0166(11) Uani 1 1 d . . .
C4 C 0.6739(4) 0.3975(6) 0.4492(4) 0.0166(11) Uani 1 1 d . . .
C5 C 0.5866(4) 0.4578(6) 0.3736(5) 0.0209(12) Uani 1 1 d . . .
C6 C 0.5695(4) 0.4142(6) 0.2700(4) 0.0178(11) Uani 1 1 d . . .
C7 C 0.6280(5) 0.2182(6) -0.0724(5) 0.0203(12) Uani 1 1 d . . .
C8 C 0.5444(4) 0.1439(6) -0.1491(4) 0.0185(11) Uani 1 1 d . . .
C9 C 0.5464(4) 0.1134(6) -0.2511(4) 0.0188(11) Uani 1 1 d . . .
C10 C 0.6381(4) 0.1582(7) -0.2827(4) 0.0207(11) Uani 1 1 d . . .
C11 C 0.7223(5) 0.2329(6) -0.2122(6) 0.0247(14) Uani 1 1 d . . .
C12 C 0.7161(5) 0.2601(6) -0.1107(5) 0.0227(13) 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
C7 Hg1 C1 174.5(2) . . ?
C7 Hg1 O1 85.92(17) . 2_655 ?
C1 Hg1 O1 93.76(18) . 2_655 ?
C7 Hg1 O2 100.4(2) . 4_565 ?
C1 Hg1 O2 84.95(17) . 4_565 ?
O1 Hg1 O2 106.83(10) 2_655 4_565 ?
C7 Hg1 O4 101.81(19) . 4_666 ?
C1 Hg1 O4 73.05(17) . 4_666 ?
O1 Hg1 O4 68.46(10) 2_655 4_666 ?
O2 Hg1 O4 156.85(11) 4_565 4_666 ?
O1 N1 O2 123.9(5) . . ?
O1 N1 C3 118.9(5) . . ?
O2 N1 C3 117.1(4) . . ?
O3 N2 O4 125.1(5) . . ?
O3 N2 C9 118.0(4) . . ?
O4 N2 C9 116.9(5) . . ?
C2 C1 C6 114.5(5) . . ?
C2 C1 Hg1 120.5(4) . . ?
C6 C1 Hg1 124.8(4) . . ?
F1 C2 C1 116.9(5) . . ?
F1 C2 C3 119.1(5) . . ?
C1 C2 C3 124.0(5) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 N1 120.7(5) . . ?
C2 C3 N1 120.8(5) . . ?
F2 C4 C5 119.1(5) . . ?
F2 C4 C3 121.7(5) . . ?
C5 C4 C3 119.2(5) . . ?
F3 C5 C6 120.6(5) . . ?
F3 C5 C4 119.3(5) . . ?
C6 C5 C4 120.1(5) . . ?
F4 C6 C5 116.7(5) . . ?
F4 C6 C1 119.5(5) . . ?
C5 C6 C1 123.7(5) . . ?
C12 C7 C8 112.6(5) . . ?
C12 C7 Hg1 121.9(5) . . ?
C8 C7 Hg1 125.6(4) . . ?
F5 C8 C9 118.0(5) . . ?
F5 C8 C7 116.5(5) . . ?
C9 C8 C7 125.4(5) . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 N2 121.9(5) . . ?
C10 C9 N2 119.8(5) . . ?
F6 C10 C11 119.8(5) . . ?
F6 C10 C9 120.8(5) . . ?
C11 C10 C9 119.4(5) . . ?
F7 C11 C10 119.3(6) . . ?
F7 C11 C12 120.9(6) . . ?
C10 C11 C12 119.8(6) . . ?
F8 C12 C11 117.4(6) . . ?
F8 C12 C7 118.1(6) . . ?
C11 C12 C7 124.5(6) . . ?
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 C7 2.037(6) . ?
Hg1 C1 2.052(5) . ?
Hg1 O1 2.987(4) 2_655 ?
Hg1 O2 3.114(4) 4_565 ?
Hg1 O4 3.268(4) 4_666 ?
F1 C2 1.341(6) . ?
F2 C4 1.327(6) . ?
F3 C5 1.349(6) . ?
F4 C6 1.344(5) . ?
F5 C8 1.361(6) . ?
F6 C10 1.333(6) . ?
F7 C11 1.339(7) . ?
F8 C12 1.339(7) . ?
O1 N1 1.224(5) . ?
O2 N1 1.233(6) . ?
O3 N2 1.228(6) . ?
O4 N2 1.233(5) . ?
N1 C3 1.450(7) . ?
N2 C9 1.462(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.393(7) . ?
C2 C3 1.400(8) . ?
C3 C4 1.394(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.374(8) . ?
C7 C12 1.394(9) . ?
C7 C8 1.409(8) . ?
C8 C9 1.375(7) . ?
C9 C10 1.394(7) . ?
C10 C11 1.376(8) . ?
C11 C12 1.379(9) . ?
