#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/68/2206801.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_2206801
loop_
_publ_author_name
'Zhang, Lei'
'Zhao, Xin-Hua'
'Zhao, Yuan'
_publ_section_title
;
 μ-2,3,5,6-Tetra-2-pyridylpyrazine-bis[dichloromercury(II)]
;
_journal_coeditor_code           TK6246
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1760
_journal_page_last               m1761
_journal_paper_doi               10.1107/S1600536805024712
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg2 Cl4 (C24 H16 N6)]'
_chemical_formula_moiety         'C24 H16 Cl4 Hg2 N6'
_chemical_formula_sum            'C24 H16 Cl4 Hg2 N6'
_chemical_formula_weight         931.41
_chemical_name_systematic
;
μ-2,3,5,6-tetra-2-pyridylpyrazine-κ⁴N²,N⁶:N³,N⁵-
bis[dichloromercury(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.030(2)
_cell_angle_beta                 97.764(2)
_cell_angle_gamma                106.370(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2045(8)
_cell_length_b                   9.1939(10)
_cell_length_c                   11.2326(13)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     642.71(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3571
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.372
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0235P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                2341
_reflns_number_total             2442
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6246.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        642.71(12)
_cod_database_code               2206801
_cod_database_fobs_code          2206801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_type_symbol
Hg1 0.51558(3) 0.89271(2) 0.794700(17) 0.01326(9) Uani d . 1 Hg
Cl1 0.7508(2) 1.05584(17) 0.72350(13) 0.0192(3) Uani d . 1 Cl
Cl2 0.2651(2) 0.82444(17) 0.90348(12) 0.0176(3) Uani d . 1 Cl
N1 0.7036(7) 0.7224(5) 0.8547(4) 0.0137(9) Uani d . 1 N
N2 0.4581(6) 0.6051(5) 0.6046(4) 0.0106(9) Uani d . 1 N
N3 0.2337(7) 0.7884(6) 0.5776(4) 0.0158(10) Uani d . 1 N
C1 0.7775(8) 0.7596(7) 0.9836(5) 0.0197(12) Uani d . 1 C
H1A 0.8160 0.8717 1.0468 0.024 Uiso calc R 1 H
C2 0.7988(9) 0.6426(7) 1.0264(5) 0.0194(12) Uani d . 1 C
H2A 0.8547 0.6746 1.1176 0.023 Uiso calc R 1 H
C3 0.7395(8) 0.4774(7) 0.9377(5) 0.0191(12) Uani d . 1 C
H3A 0.7479 0.3940 0.9670 0.023 Uiso calc R 1 H
C4 0.6672(8) 0.4371(7) 0.8041(5) 0.0146(11) Uani d . 1 C
H4A 0.6250 0.3253 0.7397 0.017 Uiso calc R 1 H
C5 0.6584(7) 0.5649(6) 0.7675(5) 0.0110(10) Uani d . 1 C
C6 0.5857(7) 0.5305(6) 0.6258(5) 0.0104(10) Uani d . 1 C
C7 0.3656(8) 0.5736(7) 0.4808(5) 0.0116(10) Uani d . 1 C
C8 0.2087(8) 0.6491(6) 0.4730(5) 0.0111(10) Uani d . 1 C
C9 0.0380(8) 0.5693(7) 0.3672(5) 0.0135(10) Uani d . 1 C
H9A 0.0215 0.4680 0.2956 0.016 Uiso calc R 1 H
C10 -0.1072(8) 0.6409(7) 0.3686(5) 0.0160(11) Uani d . 1 C
H10A -0.2235 0.5909 0.2965 0.019 Uiso calc R 1 H
C11 -0.0818(8) 0.7854(7) 0.4757(5) 0.0177(11) Uani d . 1 C
H11A -0.1791 0.8371 0.4782 0.021 Uiso calc R 1 H
C12 0.0892(8) 0.8536(7) 0.5797(5) 0.0183(12) Uani d . 1 C
H12A 0.1043 0.9504 0.6554 0.022 Uiso calc R 1 H
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Hg1 Cl2 . . 158.88(5) yes
Cl1 Hg1 N1 . . 101.93(11) yes
Cl1 Hg1 N2 . . 96.42(10) yes
Cl1 Hg1 N3 . . 92.20(11) yes
Cl2 Hg1 N1 . . 93.95(11) yes
Cl2 Hg1 N2 . . 102.98(10) yes
Cl2 Hg1 N3 . . 89.52(11) yes
N1 Hg1 N2 . . 64.68(13) yes
N1 Hg1 N3 . . 126.19(14) yes
N2 Hg1 N3 . . 62.25(13) yes
C5 N1 C1 . . 117.3(4) ?
C5 N1 Hg1 . . 117.8(3) ?
C1 N1 Hg1 . . 119.3(3) ?
C6 N2 C7 . . 120.8(4) ?
C6 N2 Hg1 . . 115.6(3) ?
C7 N2 Hg1 . . 118.4(3) ?
C8 N3 C12 . . 118.5(5) ?
C8 N3 Hg1 . . 120.3(3) ?
C12 N3 Hg1 . . 119.7(3) ?
N1 C1 C2 . . 122.5(5) ?
N1 C1 H1A . . 118.7 ?
C2 C1 H1A . . 118.7 ?
C1 C2 C3 . . 120.3(5) ?
C1 C2 H2A . . 119.9 ?
C3 C2 H2A . . 119.9 ?
C2 C3 C4 . . 118.0(5) ?
C2 C3 H3A . . 121.0 ?
C4 C3 H3A . . 121.0 ?
C5 C4 C3 . . 118.2(5) ?
C5 C4 H4A . . 120.9 ?
C3 C4 H4A . . 120.9 ?
N1 C5 C4 . . 123.3(5) ?
N1 C5 C6 . . 115.8(4) ?
C4 C5 C6 . . 120.9(4) ?
N2 C6 C7 . 2_666 120.0(5) ?
N2 C6 C5 . . 114.0(4) ?
C7 C6 C5 2_666 . 125.9(4) ?
N2 C7 C6 . 2_666 119.1(4) ?
N2 C7 C8 . . 114.4(4) ?
C6 C7 C8 2_666 . 126.5(5) ?
N3 C8 C9 . . 122.4(5) ?
N3 C8 C7 . . 116.3(4) ?
C9 C8 C7 . . 121.0(5) ?
C10 C9 C8 . . 118.5(5) ?
C10 C9 H9A . . 120.8 ?
C8 C9 H9A . . 120.8 ?
C11 C10 C9 . . 119.5(5) ?
C11 C10 H10A . . 120.3 ?
C9 C10 H10A . . 120.3 ?
C10 C11 C12 . . 118.5(5) ?
C10 C11 H11A . . 120.8 ?
C12 C11 H11A . . 120.8 ?
N3 C12 C11 . . 122.5(5) ?
N3 C12 H12A . . 118.7 ?
C11 C12 H12A . . 118.7 ?
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 Cl1 . 2.3569(14) yes
Hg1 Cl2 . 2.3773(14) yes
Hg1 N1 . 2.539(4) yes
Hg1 N2 . 2.610(4) yes
Hg1 N3 . 2.622(4) yes
N1 C5 . 1.339(7) ?
N1 C1 . 1.353(6) ?
N2 C6 . 1.337(6) ?
N2 C7 . 1.347(6) ?
N3 C8 . 1.336(7) ?
N3 C12 . 1.338(7) ?
C1 C2 . 1.362(8) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.384(8) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.394(7) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.391(7) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.492(7) ?
C6 C7 2_666 1.397(7) ?
C7 C6 2_666 1.397(7) ?
C7 C8 . 1.492(7) ?
C8 C9 . 1.391(7) ?
C9 C10 . 1.383(7) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.379(8) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.388(7) ?
C11 H11A . 0.9500 ?
C12 H12A . 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Cl1 Hg1 N1 C5 . . -100.7(4)
Cl2 Hg1 N1 C5 . . 93.3(4)
N2 Hg1 N1 C5 . . -9.1(4)
N3 Hg1 N1 C5 . . 1.1(4)
Cl1 Hg1 N1 C1 . . 106.3(4)
Cl2 Hg1 N1 C1 . . -59.7(4)
N2 Hg1 N1 C1 . . -162.2(5)
N3 Hg1 N1 C1 . . -152.0(4)
Cl1 Hg1 N2 C6 . . 86.9(3)
Cl2 Hg1 N2 C6 . . -101.5(3)
N1 Hg1 N2 C6 . . -13.2(3)
N3 Hg1 N2 C6 . . 176.0(4)
Cl1 Hg1 N2 C7 . . -67.8(4)
Cl2 Hg1 N2 C7 . . 103.8(4)
N1 Hg1 N2 C7 . . -168.0(4)
N3 Hg1 N2 C7 . . 21.3(3)
Cl1 Hg1 N3 C8 . . 90.5(4)
Cl2 Hg1 N3 C8 . . -110.6(4)
N1 Hg1 N3 C8 . . -16.0(5)
N2 Hg1 N3 C8 . . -5.6(4)
Cl1 Hg1 N3 C12 . . -103.3(4)
Cl2 Hg1 N3 C12 . . 55.7(4)
N1 Hg1 N3 C12 . . 150.2(4)
N2 Hg1 N3 C12 . . 160.6(4)
C5 N1 C1 C2 . . -2.7(8)
Hg1 N1 C1 C2 . . 150.5(5)
N1 C1 C2 C3 . . -1.7(9)
C1 C2 C3 C4 . . 3.0(9)
C2 C3 C4 C5 . . -0.1(8)
C1 N1 C5 C4 . . 5.8(8)
Hg1 N1 C5 C4 . . -147.8(4)
C1 N1 C5 C6 . . -177.5(5)
Hg1 N1 C5 C6 . . 29.0(6)
C3 C4 C5 N1 . . -4.5(8)
C3 C4 C5 C6 . . 179.0(5)
C7 N2 C6 C7 . 2_666 4.0(8)
Hg1 N2 C6 C7 . 2_666 -150.0(4)
C7 N2 C6 C5 . . -173.9(4)
Hg1 N2 C6 C5 . . 32.1(5)
N1 C5 C6 N2 . . -41.4(6)
C4 C5 C6 N2 . . 135.4(5)
N1 C5 C6 C7 . 2_666 140.9(5)
C4 C5 C6 C7 . 2_666 -42.3(8)
C6 N2 C7 C6 . 2_666 -4.0(8)
Hg1 N2 C7 C6 . 2_666 149.4(4)
C6 N2 C7 C8 . . 172.5(4)
Hg1 N2 C7 C8 . . -34.1(5)
C12 N3 C8 C9 . . -0.4(8)
Hg1 N3 C8 C9 . . 166.0(4)
C12 N3 C8 C7 . . -174.9(5)
Hg1 N3 C8 C7 . . -8.5(6)
N2 C7 C8 N3 . . 27.9(6)
C6 C7 C8 N3 2_666 . -155.8(5)
N2 C7 C8 C9 . . -146.6(5)
C6 C7 C8 C9 2_666 . 29.6(8)
N3 C8 C9 C10 . . 2.5(8)
C7 C8 C9 C10 . . 176.7(5)
C8 C9 C10 C11 . . -1.9(8)
C9 C10 C11 C12 . . -0.6(8)
C8 N3 C12 C11 . . -2.3(8)
Hg1 N3 C12 C11 . . -168.7(4)
C10 C11 C12 N3 . . 2.8(9)
