#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/49/2014973.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014973
loop_
_publ_author_name
'Dürüst, Yaşar'
'Altuğ, Cevher'
'Bozkurt, Çetin'
'Fronczek, Frank R.'
_publ_section_title
;
 Bis(3-phenyl-1,2,4-thiadiazole-5-thiolato)mercury(II)
;
_journal_coeditor_code           EM1000
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m442
_journal_page_last               m444
_journal_paper_doi               10.1107/S0108270105025734
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg (C8 H5 N2 S2)2]'
_chemical_formula_moiety         'C16 H10 Hg N4 S4'
_chemical_formula_sum            'C16 H10 Hg N4 S4'
_chemical_formula_weight         587.11
_chemical_melting_point          490.5(15)
_chemical_name_systematic
;
Bis(3-phenyl-1,2,4-thiadiazole-5-thiolato)mercury(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 108.871(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.066(2)
_cell_length_b                   5.0026(4)
_cell_length_c                   8.0220(7)
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     875.90(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       'ω scans with κ offsets'
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4345
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.270
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.84
_refine_ls_abs_structure_details 'Flack, (1983), with 746 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(9)
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.023
_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)+4.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                1959
_reflns_number_total             1960
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            em1000.cif
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '489-492 K' was changed to
'490.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '489-492 K' was changed to
'490.5(15)' - the average value was taken and precision was
estimated.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2014973
_cod_database_fobs_code          2014973
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Hg1 0.0000 0.00000(2) 0.0000 0.01570(10) Uani d S 1 . . Hg
S1 0.00604(5) -0.0010(7) 0.29842(12) 0.0177(2) Uani d . 1 . . S
S2 0.10139(7) 0.3598(3) 0.55952(17) 0.0253(3) Uani d . 1 . . S
N1 0.0790(2) 0.3789(9) 0.2311(5) 0.0156(9) Uani d . 1 . . N
N2 0.1417(2) 0.5766(8) 0.4869(6) 0.0240(12) Uani d . 1 . . N
C1 0.0619(2) 0.2499(10) 0.3498(6) 0.0164(10) Uani d . 1 . . C
C2 0.1238(2) 0.5585(9) 0.3124(6) 0.0180(15) Uani d . 1 . . C
C3 0.1498(2) 0.7291(10) 0.2051(7) 0.0166(10) Uani d . 1 . . C
C4 0.1296(2) 0.7040(10) 0.0220(7) 0.0174(10) Uani d . 1 . . C
H4 0.1002 0.5712 -0.0332 0.021 Uiso calc R 1 . . H
C5 0.1525(3) 0.8728(11) -0.0802(7) 0.0191(11) Uani d . 1 . . C
H5 0.1387 0.8547 -0.2048 0.023 Uiso calc R 1 . . H
C6 0.1953(2) 1.0677(9) 0.0002(7) 0.0197(13) Uani d . 1 . . C
H6 0.2102 1.1852 -0.0697 0.024 Uiso calc R 1 . . H
C7 0.2165(3) 1.0912(10) 0.1838(7) 0.0200(11) Uani d . 1 . . C
H7 0.2467 1.2209 0.2389 0.024 Uiso calc R 1 . . H
C8 0.1935(2) 0.9258(10) 0.2845(7) 0.0198(12) Uani d . 1 . . C
H8 0.2073 0.9449 0.4090 0.024 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.01764(13) 0.01780(13) 0.01175(12) 0.000 0.00489(8) 0.000
S1 0.0212(5) 0.0207(5) 0.0120(4) -0.0003(15) 0.0063(4) -0.0007(13)
S2 0.0311(8) 0.0279(7) 0.0125(6) -0.0100(6) 0.0011(5) 0.0011(5)
N1 0.014(2) 0.0166(19) 0.016(2) -0.0018(17) 0.0047(17) -0.0024(16)
N2 0.032(3) 0.020(3) 0.017(2) -0.0060(17) 0.0034(18) 0.0017(15)
C1 0.019(3) 0.015(2) 0.014(2) 0.0018(19) 0.0042(19) -0.0001(18)
C2 0.016(2) 0.021(5) 0.016(2) 0.0020(19) 0.0040(17) -0.0002(18)
C3 0.014(2) 0.017(3) 0.019(2) 0.0049(19) 0.006(2) 0.0015(19)
C4 0.018(3) 0.016(2) 0.016(2) 0.000(2) 0.0022(19) -0.0014(19)
C5 0.018(3) 0.021(3) 0.018(2) 0.002(2) 0.004(2) 0.001(2)
C6 0.023(3) 0.017(4) 0.022(2) 0.0006(18) 0.010(2) 0.0022(17)
C7 0.016(2) 0.016(2) 0.027(3) -0.0012(17) 0.005(2) -0.0011(18)
C8 0.018(2) 0.019(3) 0.019(2) -0.0009(18) 0.003(2) -0.0010(17)
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'
Hg Hg -2.3894 9.2266 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Hg1 S1 2 179.77(18) y
C1 S1 Hg1 . 92.00(18) y
N2 S2 C1 . 92.6(2) y
C1 N1 C2 . 109.6(4) y
C2 N2 S2 . 107.9(4) y
N1 C1 S2 . 111.3(4) y
N1 C1 S1 . 123.6(4) y
S2 C1 S1 . 125.1(3) y
N2 C2 N1 . 118.6(5) y
N2 C2 C3 . 122.0(4) y
N1 C2 C3 . 119.4(4) y
C4 C3 C8 . 119.1(5) ?
C4 C3 C2 . 120.2(5) ?
C8 C3 C2 . 120.7(5) ?
C5 C4 C3 . 120.3(5) ?
C5 C4 H4 . 119.9 ?
C3 C4 H4 . 119.9 ?
C6 C5 C4 . 120.0(5) ?
C6 C5 H5 . 120.0 ?
C4 C5 H5 . 120.0 ?
C5 C6 C7 . 120.1(5) ?
C5 C6 H6 . 119.9 ?
C7 C6 H6 . 119.9 ?
C8 C7 C6 . 119.8(5) ?
C8 C7 H7 . 120.1 ?
C6 C7 H7 . 120.1 ?
C7 C8 C3 . 120.8(5) ?
C7 C8 H8 . 119.6 ?
C3 C8 H8 . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 S1 . 2.353(2) y
Hg1 S1 2 2.353(2) ?
S1 C1 . 1.749(6) y
S2 N2 . 1.653(5) y
S2 C1 . 1.724(5) y
N1 C1 . 1.312(7) y
N1 C2 . 1.365(6) y
N2 C2 . 1.328(7) y
C2 C3 . 1.471(7) ?
C3 C4 . 1.396(7) ?
C3 C8 . 1.405(7) ?
C4 C5 . 1.393(8) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.390(7) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.399(8) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.377(8) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C1 S2 N2 C2 0.4(4) ?
C2 N1 C1 S2 0.8(5) ?
C2 N1 C1 S1 -179.1(4) ?
N2 S2 C1 N1 -0.8(4) ?
N2 S2 C1 S1 179.2(4) ?
Hg1 S1 C1 N1 7.1(5) y
Hg1 S1 C1 S2 -172.8(3) ?
S2 N2 C2 N1 0.0(6) ?
S2 N2 C2 C3 178.7(4) ?
C1 N1 C2 N2 -0.5(7) ?
C1 N1 C2 C3 -179.3(5) ?
N2 C2 C3 C4 -179.9(5) ?
N1 C2 C3 C4 -1.2(7) y
N2 C2 C3 C8 -2.3(8) ?
N1 C2 C3 C8 176.5(5) ?
C8 C3 C4 C5 -0.3(8) ?
C2 C3 C4 C5 177.4(5) ?
C3 C4 C5 C6 -0.2(8) ?
C4 C5 C6 C7 1.3(8) ?
C5 C6 C7 C8 -1.9(8) ?
C6 C7 C8 C3 1.4(8) ?
C4 C3 C8 C7 -0.3(8) ?
C2 C3 C8 C7 -178.0(5) ?
