#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101900.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_8101900
loop_
_publ_author_name
'Wang, Y.-L.'
'Yu, W.-T.'
'Xu, D.'
'Wang, X.-Q.'
'Guo, W.-F.'
'Zhang, G.-H.'
_publ_section_title
;
Crystal structure of bis(N-ethylpyridinium) bis(2-thioxo-1,3-dithiole-
4,5-dithiolato)mercurate(II), (C₇H₁₀N)₂[Hg(C₃S₅)₂]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_page_last               28
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '2(C7 H10 N), C6 Hg S10 '
_chemical_formula_sum            'C20 H20 Hg N2 S10'
_chemical_formula_weight         809.57
_chemical_name_systematic
;
bis(N-ethylpyridinium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)mercurate(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.964(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.286(4)
_cell_length_b                   14.598(3)
_cell_length_c                   10.0065(19)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.543
_cell_measurement_theta_min      5.034
_cell_volume                     2862.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7144
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    6.120
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2609
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0338
_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)+(0.0528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2268
_reflns_number_total             2609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1691.cff
_cod_data_source_block           I
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2862.7(9)
_cod_original_sg_symbol_H-M      C12/m1
_cod_database_code               8101900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7730(2) 0.1899(4) 0.3256(5) 0.0486(11) Uani 1 8 j d . . .
C2 C 0.6395(2) 0.1859(3) 0.2329(5) 0.0437(10) Uani 1 8 j d . . .
C3 C 0.6612(2) 0.2394(3) 0.1412(5) 0.0415(11) Uani 1 8 j d . . .
C4 C 0.7067(6) 0.5000 0.3286(14) 0.139(5) Uani 1 4 i d S . .
H4A H 0.7494 0.5000 0.3039 0.209 Uiso 1 4 i calc SR . .
H4B H 0.7038 0.4463 0.3822 0.209 Uiso 0.5 8 j calc PR . .
H4C H 0.7038 0.5537 0.3822 0.209 Uiso 0.5 8 j calc PR . .
C5 C 0.6541(5) 0.5000 0.2110(13) 0.096(3) Uani 1 4 i d S . .
H5A H 0.6567 0.4461 0.1559 0.115 Uiso 0.5 8 j calc PR . .
H5B H 0.6567 0.5539 0.1559 0.115 Uiso 0.5 8 j calc PR . .
C6 C 0.5567(3) 0.4197(4) 0.2682(6) 0.0630(14) Uani 1 8 j d . . .
H6A H 0.5793 0.3649 0.2628 0.076 Uiso 1 8 j calc R . .
C7 C 0.4943(3) 0.4185(4) 0.2891(6) 0.0726(17) Uani 1 8 j d . . .
H7A H 0.4728 0.3632 0.2968 0.087 Uiso 1 8 j calc R . .
C8 C 0.4626(4) 0.5000 0.2991(11) 0.085(3) Uani 1 4 i d S . .
H8A H 0.4190 0.5000 0.3128 0.102 Uiso 1 4 i calc SR . .
C9 C 0.7926(6) 0.5000 -0.0350(10) 0.094(3) Uani 1 4 i d S . .
H9A H 0.7816 0.5000 -0.1343 0.141 Uiso 1 4 i calc SR . .
H9B H 0.7738 0.5537 -0.0036 0.141 Uiso 0.5 8 j calc PR . .
H9C H 0.7738 0.4463 -0.0036 0.141 Uiso 0.5 8 j calc PR . .
C10 C 0.8698(6) 0.5000 0.0226(9) 0.088(3) Uani 1 4 i d S . .
H10A H 0.8891 0.4462 -0.0097 0.106 Uiso 0.5 8 j calc PR . .
H10B H 0.8891 0.5538 -0.0097 0.106 Uiso 0.5 8 j calc PR . .
C11 C 0.8943(2) 0.4201(3) 0.2456(6) 0.0566(13) Uani 1 8 j d . . .
H11A H 0.8902 0.3648 0.1979 0.068 Uiso 1 8 j calc R . .
C12 C 0.9075(3) 0.4199(4) 0.3862(6) 0.0619(14) Uani 1 8 j d . . .
H12A H 0.9123 0.3646 0.4338 0.074 Uiso 1 8 j calc R . .
C13 C 0.9138(4) 0.5000 0.4575(9) 0.065(2) Uani 1 4 i d S . .
H13A H 0.9221 0.5000 0.5534 0.078 Uiso 1 4 i calc SR . .
Hg1 Hg 0.5000 0.22526(2) 0.0000 0.05630(15) Uani 1 4 g d SU . .
N1 N 0.5871(3) 0.5000 0.2547(8) 0.0646(17) Uani 1 4 i d S . .
N2 N 0.8870(3) 0.5000 0.1750(6) 0.0540(15) Uani 1 4 i d S . .
S1 S 0.85348(7) 0.17586(12) 0.41460(18) 0.0705(4) Uani 1 8 j d . . .
S2 S 0.74907(6) 0.25517(9) 0.17698(15) 0.0501(3) Uani 1 8 j d . . .
S3 S 0.70454(6) 0.14265(10) 0.36815(14) 0.0562(3) Uani 1 8 j d . . .
S4 S 0.61294(6) 0.29203(9) -0.00860(14) 0.0489(3) Uani 1 8 j d U . .
S5 S 0.55711(6) 0.15325(11) 0.23121(15) 0.0626(4) Uani 1 8 j d U . .
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 C1 S3 124.7(3) . . ?
S1 C1 S2 123.4(3) . . ?
S3 C1 S2 111.9(3) . . ?
C3 C2 S5 129.0(4) . . ?
C3 C2 S3 114.8(4) . . ?
S5 C2 S3 116.2(3) . . ?
C2 C3 S2 115.4(4) . . ?
C2 C3 S4 128.8(4) . . ?
S2 C3 S4 115.8(3) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C5 N1 107.9(10) . . ?
C4 C5 H5A 110.1 . . ?
N1 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
N1 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C7 C6 N1 120.2(6) . . ?
C7 C6 H6A 119.9 . . ?
N1 C6 H6A 119.9 . . ?
C6 C7 C8 118.9(6) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C7 C8 C7 120.7(8) 6_565 . ?
C7 C8 H8A 119.6 6_565 . ?
C7 C8 H8A 119.6 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C9 109.7(8) . . ?
N2 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 120.4(5) . . ?
N2 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C12 118.8(8) . 6_565 ?
C12 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 6_565 . ?
S4 Hg1 S4 134.33(6) . 2_655 ?
S4 Hg1 S5 109.62(5) . 2_655 ?
S4 Hg1 S5 89.21(4) 2_655 2_655 ?
S4 Hg1 S5 89.21(4) . . ?
S4 Hg1 S5 109.62(5) 2_655 . ?
S5 Hg1 S5 130.96(8) 2_655 . ?
C6 N1 C6 121.0(7) . 6_565 ?
C6 N1 C5 119.4(4) . . ?
C6 N1 C5 119.4(4) 6_565 . ?
C11 N2 C11 119.3(7) 6_565 . ?
C11 N2 C10 120.3(3) 6_565 . ?
C11 N2 C10 120.3(3) . . ?
C1 S2 C3 98.6(2) . . ?
C1 S3 C2 99.3(2) . . ?
C3 S4 Hg1 96.51(17) . . ?
C2 S5 Hg1 96.15(16) . . ?
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
C1 S1 1.658(5) . ?
C1 S3 1.701(5) . ?
C1 S2 1.726(5) . ?
C2 C3 1.360(7) . ?
C2 S5 1.735(5) . ?
C2 S3 1.746(5) . ?
C3 S2 1.741(5) . ?
C3 S4 1.743(5) . ?
C4 C5 1.369(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N1 1.532(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.335(8) . ?
C6 N1 1.347(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.369(8) . ?
C7 H7A 0.9300 . ?
C8 C7 1.369(8) 6_565 ?
C8 H8A 0.9300 . ?
C9 C10 1.523(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N2 1.474(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.352(6) . ?
C11 C12 1.363(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.358(7) . ?
C12 H12A 0.9300 . ?
C13 C12 1.358(7) 6_565 ?
C13 H13A 0.9300 . ?
Hg1 S4 2.5117(13) . ?
Hg1 S4 2.5117(13) 2_655 ?
Hg1 S5 2.5329(14) 2_655 ?
Hg1 S5 2.5329(14) . ?
N1 C6 1.347(6) 6_565 ?
N2 C11 1.352(6) 6_565 ?
