#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179921 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021605.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_7021605
loop_
_publ_author_name
'Lu, Wenjuan'
'Barber, Patrick S.'
'Kelley, Steven P.'
'Rogers, Robin D.'
_publ_section_title
;
 Coordination and extraction of mercury(ii) with an ionic liquid-based
 thione extractant.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12908
_journal_page_last               12916
_journal_paper_doi               10.1039/c3dt50410g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H24 F12 Hg N6 O8 S6'
_chemical_formula_weight         1073.38
_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_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                 99.958(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4298(5)
_cell_length_b                   17.8332(10)
_cell_length_c                   11.8196(7)
_cell_measurement_reflns_used    8205
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.71
_cell_volume                     1750.08(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27092
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    4.869
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0212
_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)+(0.0204P)²+1.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                3307
_reflns_number_total             4028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50410g.txt
_cod_data_source_block           Hg(NTf2)2(C2C2ImT)2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7021605
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
Hg Hg 0.5000 0.0000 0.5000 0.01712(5) Uani 1 2 d S
S1 S 0.67293(8) 0.09561(4) 0.58436(6) 0.02013(14) Uani 1 1 d .
S2 S 0.29978(7) -0.04980(4) 0.78209(6) 0.01890(14) Uani 1 1 d .
S3 S 0.51393(8) -0.16423(4) 0.74583(6) 0.02201(15) Uani 1 1 d .
F1 F 0.7858(2) -0.22727(10) 0.82429(17) 0.0351(4) Uani 1 1 d .
F2 F 0.6133(2) -0.23650(10) 0.93862(16) 0.0334(4) Uani 1 1 d .
F3 F 0.7343(2) -0.13216(11) 0.92389(17) 0.0364(4) Uani 1 1 d .
F4 F 0.0303(2) -0.12356(13) 0.7789(2) 0.0502(6) Uani 1 1 d .
F5 F 0.1247(2) -0.12812(12) 0.62176(19) 0.0447(5) Uani 1 1 d .
F6 F 0.0106(2) -0.02768(12) 0.66921(19) 0.0434(5) Uani 1 1 d .
O1 O 0.3548(2) -0.00509(11) 0.69604(17) 0.0248(4) Uani 1 1 d .
O2 O 0.2665(3) -0.01411(12) 0.88308(19) 0.0319(5) Uani 1 1 d .
O3 O 0.5958(2) -0.11673(13) 0.67710(19) 0.0309(5) Uani 1 1 d .
O4 O 0.4489(3) -0.23308(14) 0.6983(2) 0.0436(6) Uani 1 1 d .
N1 N 0.6280(2) 0.09928(13) 0.80824(19) 0.0181(5) Uani 1 1 d .
N1A N 0.3959(3) -0.12359(15) 0.8164(2) 0.0259(6) Uani 1 1 d .
N3 N 0.4526(3) 0.16582(13) 0.6963(2) 0.0188(5) Uani 1 1 d .
C1A C 0.6701(3) -0.19132(16) 0.8658(3) 0.0228(6) Uani 1 1 d .
C2 C 0.5792(3) 0.11974(15) 0.6989(2) 0.0176(5) Uani 1 1 d .
C2A C 0.1046(3) -0.08421(19) 0.7092(3) 0.0285(7) Uani 1 1 d .
C4 C 0.4217(3) 0.17381(16) 0.8060(3) 0.0234(6) Uani 1 1 d .
H4A H 0.3380 0.2030 0.8284 0.028 Uiso 1 1 calc R
C5 C 0.5311(3) 0.13290(16) 0.8760(3) 0.0231(6) Uani 1 1 d .
H5A H 0.5400 0.1281 0.9569 0.028 Uiso 1 1 calc R
C6 C 0.7651(3) 0.04957(16) 0.8508(2) 0.0227(6) Uani 1 1 d .
H6A H 0.7828 0.0150 0.7886 0.027 Uiso 1 1 calc R
H6B H 0.7395 0.0190 0.9151 0.027 Uiso 1 1 calc R
C7 C 0.9169(4) 0.0939(2) 0.8911(3) 0.0376(8) Uani 1 1 d .
H7A H 1.0055 0.0594 0.9190 0.056 Uiso 1 1 calc R
H7B H 0.9000 0.1276 0.9534 0.056 Uiso 1 1 calc R
H7C H 0.9436 0.1234 0.8271 0.056 Uiso 1 1 calc R
C8 C 0.3603(3) 0.20128(17) 0.5936(3) 0.0255(6) Uani 1 1 d .
H8A H 0.4281 0.2041 0.5331 0.031 Uiso 1 1 calc R
H8B H 0.3322 0.2531 0.6125 0.031 Uiso 1 1 calc R
C9 C 0.2069(3) 0.15835(19) 0.5476(3) 0.0317(7) Uani 1 1 d .
H9A H 0.1479 0.1843 0.4801 0.048 Uiso 1 1 calc R
H9B H 0.1393 0.1555 0.6072 0.048 Uiso 1 1 calc R
H9C H 0.2344 0.1076 0.5260 0.048 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'
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'
S S 0.1246 0.1234 '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
S1 Hg S1 180.00(2) 3_656
C2 S1 Hg 100.27(9) .
O2 S2 O1 118.82(13) .
O2 S2 N1A 109.15(14) .
O1 S2 N1A 115.90(12) .
O2 S2 C2A 104.71(14) .
O1 S2 C2A 103.16(13) .
N1A S2 C2A 102.94(14) .
O4 S3 O3 118.58(16) .
O4 S3 N1A 111.72(14) .
O3 S3 N1A 115.94(13) .
O4 S3 C1A 104.80(15) .
O3 S3 C1A 104.14(13) .
N1A S3 C1A 98.43(13) .
C2 N1 C5 109.2(2) .
C2 N1 C6 125.8(2) .
C5 N1 C6 124.9(2) .
S2 N1A S3 126.53(16) .
C2 N3 C4 108.7(2) .
C2 N3 C8 126.1(2) .
C4 N3 C8 125.2(2) .
F3 C1A F2 108.0(2) .
F3 C1A F1 108.4(2) .
F2 C1A F1 108.5(2) .
F3 C1A S3 111.56(19) .
F2 C1A S3 111.84(19) .
F1 C1A S3 108.5(2) .
N1 C2 N3 107.4(2) .
N1 C2 S1 125.5(2) .
N3 C2 S1 126.9(2) .
F6 C2A F4 108.0(2) .
F6 C2A F5 108.8(3) .
F4 C2A F5 108.1(3) .
F6 C2A S2 110.4(2) .
F4 C2A S2 111.7(2) .
F5 C2A S2 109.83(18) .
C5 C4 N3 107.6(2) .
C4 C5 N1 107.0(3) .
N1 C6 C7 111.4(2) .
N3 C8 C9 112.0(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg S1 2.3503(7) 3_656
Hg S1 2.3503(7) .
S1 C2 1.736(3) .
S2 O2 1.423(2) .
S2 O1 1.431(2) .
S2 N1A 1.561(2) .
S2 C2A 1.826(3) .
S3 O4 1.420(2) .
S3 O3 1.431(2) .
S3 N1A 1.581(2) .
S3 C1A 1.825(3) .
F1 C1A 1.330(3) .
F2 C1A 1.327(3) .
F3 C1A 1.322(3) .
F4 C2A 1.320(4) .
F5 C2A 1.330(4) .
F6 C2A 1.318(4) .
N1 C2 1.337(4) .
N1 C5 1.376(3) .
N1 C6 1.474(3) .
N3 C2 1.343(3) .
N3 C4 1.374(4) .
N3 C8 1.467(4) .
C4 C5 1.343(4) .
C6 C7 1.509(4) .
C8 C9 1.520(4) .
