#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:32:09 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201024.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_7201024
loop_
_publ_author_name
'Mahmoudi, Ghodrat'
'Morsali, Ali'
_publ_section_title
;
 Mercury(II) metal--organic coordination polymers with pyrazine
 derivatives
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1868
_journal_paper_doi               10.1039/b903457a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C6 H4 Hg N4 S2'
_chemical_formula_weight         396.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8123(11)
_cell_length_b                   8.1954(8)
_cell_length_c                   10.9733(10)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      3.16
_cell_volume                     938.16(15)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4678
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.805
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0260
_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)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1097
_reflns_number_total             1166
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b903457a.txt
_cod_data_source_block           07mz202m
_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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.5576(5) 1.0052(6) 0.8673(5) 0.0137(10) Uani 1 1 d . . .
H1 H 0.5989 0.9488 0.9528 0.016 Uiso 1 1 calc R . .
C2 C 0.5587(5) 1.1732(7) 0.8679(6) 0.0191(11) Uani 1 1 d . . .
H2 H 0.6017 1.2298 0.9532 0.023 Uiso 1 1 calc R . .
C3 C 0.3437(5) 0.4544(6) 0.8871(5) 0.0135(10) Uani 1 1 d . . .
Hg1 Hg 0.5000 0.60814(3) 0.7500 0.01373(10) Uani 1 2 d S . .
N1 N 0.5000 0.9179(7) 0.7500 0.0151(13) Uani 1 2 d S . .
N2 N 0.5000 1.2581(9) 0.7500 0.0195(14) Uani 1 2 d S . .
N3 N 0.3719(4) 0.3645(5) 0.9785(5) 0.0156(9) Uani 1 1 d . . .
S1 S 0.29667(12) 0.58537(16) 0.75554(14) 0.0163(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.015(3) 0.012(2) 0.015(2) 0.0011(19) 0.007(2) 0.0006(19)
C2 0.015(3) 0.023(3) 0.021(3) -0.007(2) 0.010(2) -0.004(2)
C3 0.012(2) 0.014(2) 0.016(3) -0.004(2) 0.008(2) -0.002(2)
Hg1 0.01568(16) 0.01255(15) 0.01469(16) 0.000 0.00856(12) 0.000
N1 0.017(3) 0.009(3) 0.022(3) 0.000 0.011(3) 0.000
N2 0.011(3) 0.027(4) 0.021(3) 0.000 0.008(3) 0.000
N3 0.012(2) 0.023(2) 0.012(2) -0.0007(17) 0.0061(18) -0.0025(17)
S1 0.0115(6) 0.0197(7) 0.0172(6) 0.0069(5) 0.0063(5) 0.0028(5)
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
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C2 C1 120.9(5) . . ?
N2 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N3 C3 S1 177.3(5) . . ?
S1 Hg1 S1 171.22(6) 2_656 . ?
S1 Hg1 N1 94.39(3) 2_656 . ?
S1 Hg1 N1 94.39(3) . . ?
S1 Hg1 N3 89.13(10) 2_656 5_667 ?
S1 Hg1 N3 91.62(10) . 5_667 ?
N1 Hg1 N3 85.13(10) . 5_667 ?
S1 Hg1 N3 91.62(10) 2_656 6_565 ?
S1 Hg1 N3 89.13(10) . 6_565 ?
N1 Hg1 N3 85.13(10) . 6_565 ?
N3 Hg1 N3 170.26(19) 5_667 6_565 ?
C1 N1 C1 115.7(6) 2_656 . ?
C1 N1 Hg1 122.1(3) 2_656 . ?
C1 N1 Hg1 122.1(3) . . ?
C2 N2 C2 117.5(7) 2_656 . ?
C3 N3 Hg1 134.5(4) . 5_667 ?
C3 S1 Hg1 97.95(18) . . ?
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 N1 1.345(6) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9500 . ?
C2 N2 1.341(7) . ?
C2 H2 0.9500 . ?
C3 N3 1.161(7) . ?
C3 S1 1.671(5) . ?
Hg1 S1 2.4379(13) 2_656 ?
Hg1 S1 2.4380(13) . ?
Hg1 N1 2.538(6) . ?
Hg1 N3 2.643(4) 5_667 ?
Hg1 N3 2.643(4) 6_565 ?
N1 C1 1.345(6) 2_656 ?
N2 C2 1.341(7) 2_656 ?
N3 Hg1 2.643(4) 5_667 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 1.0(7) . . . . ?
C2 C1 N1 C1 -0.5(3) . . . 2_656 ?
C2 C1 N1 Hg1 179.5(3) . . . . ?
S1 Hg1 N1 C1 92.6(2) 2_656 . . 2_656 ?
S1 Hg1 N1 C1 -87.4(2) . . . 2_656 ?
N3 Hg1 N1 C1 -178.7(3) 5_667 . . 2_656 ?
N3 Hg1 N1 C1 1.3(3) 6_565 . . 2_656 ?
S1 Hg1 N1 C1 -87.4(2) 2_656 . . . ?
S1 Hg1 N1 C1 92.6(2) . . . . ?
N3 Hg1 N1 C1 1.3(3) 5_667 . . . ?
N3 Hg1 N1 C1 -178.7(3) 6_565 . . . ?
C1 C2 N2 C2 -0.5(3) . . . 2_656 ?
N1 Hg1 S1 C3 -129.78(18) . . . . ?
N3 Hg1 S1 C3 -44.5(2) 5_667 . . . ?
N3 Hg1 S1 C3 145.2(2) 6_565 . . . ?
