#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/40/2234052.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_2234052
loop_
_publ_author_name
'Shirvan, Sadif A.'
'Asghariganjeh, Mohammad R.'
'Aghajeri, Manouchehr'
'Haydari Dezfuli, Sara'
'Hossini, Farzaneh'
_publ_section_title
;
 catena-Poly[[diiodidomercury(II)]-μ₂-2-aminopyrazine-κ²N¹:N⁴]
;
_journal_coeditor_code           XU5467
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m303
_journal_paper_doi               10.1107/S1600536812006149
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg I2 (C4 H5 N3)]'
_chemical_formula_moiety         'C4 H5 Hg1 I2 N3'
_chemical_formula_sum            'C4 H5 Hg I2 N3'
_chemical_formula_weight         549.50
_chemical_name_systematic
;
catena-Poly[[diiodidomercury(II)]-μ₂-2-aminopyrazine-
κ²N¹:N⁴]
;
_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                 103.828(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3389(19)
_cell_length_b                   6.8791(8)
_cell_length_c                   9.6239(11)
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.74
_cell_volume                     986.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega 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  0.1732
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2648
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    21.810
_exptl_absorpt_correction_T_max  0.4168
_exptl_absorpt_correction_T_min  0.2752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.665
_refine_diff_density_min         -2.685
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1405P)²+17.0935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                911
_reflns_number_total             933
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5467.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H5 Hg1 I2 N3'
_cod_database_code               2234052
_cod_database_fobs_code          2234052
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_type_symbol
_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_symmetry_multiplicity
C C1 0.0725(10) 0.383(2) 0.5415(17) 0.042(3) Uani d . 1 1
H H1 0.1234 0.3063 0.5710 0.050 Uiso calc R 1 1
C C2 -0.0746(11) 0.455(2) 0.542(2) 0.044(3) Uani d . 1 1
H H2C -0.1274 0.4240 0.5694 0.054 Uiso calc PR 0.50 1
N N1 -0.0046(8) 0.3371(17) 0.5809(12) 0.040(2) Uani d . 1 1
N N2 -0.154(2) 0.409(5) 0.578(4) 0.059(8) Uani d P 0.50 1
H H2A -0.1586 0.3048 0.6251 0.071 Uiso calc PR 0.50 1
H H2B -0.1999 0.4856 0.5531 0.071 Uiso calc PR 0.50 1
Hg Hg1 0.0000 0.05992(11) 0.7500 0.0451(6) Uani d S 1 2
I I1 0.16288(9) -0.07523(19) 0.76493(17) 0.0629(7) Uani d . 1 1
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
C1 0.038(7) 0.040(7) 0.051(7) 0.005(6) 0.016(6) 0.008(7)
C2 0.034(7) 0.046(8) 0.055(9) -0.003(5) 0.016(6) 0.005(6)
N1 0.039(6) 0.035(5) 0.050(6) 0.002(4) 0.018(5) 0.004(5)
N2 0.054(17) 0.062(17) 0.070(17) 0.020(14) 0.032(15) 0.034(14)
Hg1 0.0390(8) 0.0411(8) 0.0576(8) 0.000 0.0164(5) 0.000
I1 0.0484(10) 0.0655(10) 0.0793(11) 0.0199(5) 0.0241(7) 0.0154(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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
N1 C1 C2 . 5_566 119.6(14)
N1 C1 H1 . . 120.2
C2 C1 H1 5_566 . 120.2
C1 C2 H2C 5_566 . 119.0
N1 C2 H2C 5_566 . 149.0
N1 C2 C1 . 5_566 121.6(15)
N1 C2 N2 . . 120.0(17)
C1 C2 N2 5_566 . 118.2(18)
C2 N1 C1 . . 118.6(13)
C2 N1 Hg1 . . 122.9(10)
C1 N1 Hg1 . . 117.9(10)
C2 N2 H2A . . 120.0
C2 N2 H2B . . 120.0
H2A N2 H2B . . 120.0
N1 Hg1 N1 2_556 . 80.4(5)
N1 Hg1 I1 2_556 2_556 100.6(3)
N1 Hg1 I1 . 2_556 110.8(3)
N1 Hg1 I1 2_556 . 110.8(3)
N1 Hg1 I1 . . 100.6(3)
I1 Hg1 I1 2_556 . 138.71(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
C1 N1 . 1.363(19) ?
C1 C2 5_566 1.38(2) ?
C1 H1 . 0.9300 ?
C2 N1 . 1.33(2) ?
C2 H2C . 0.9300 ?
C2 C1 5_566 1.38(2) ?
C2 N2 . 1.38(4) ?
N1 Hg1 . 2.497(11) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
Hg1 I1 2_556 2.6372(13) ?
Hg1 I1 . 2.6373(13) y
Hg1 N1 2_556 2.497(11) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A I1 2_556 0.86 2.83 3.67(3) 169 yes
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
C1 C2 N1 C1 5_566 . 3(3)
N2 C2 N1 C1 . . 179(2)
C1 C2 N1 Hg1 5_566 . 174.4(13)
N2 C2 N1 Hg1 . . -10(3)
C2 C1 N1 C2 5_566 . -3(3)
C2 C1 N1 Hg1 5_566 . -174.8(12)
C2 N1 Hg1 N1 . 2_556 -68.8(12)
C1 N1 Hg1 N1 . 2_556 102.6(12)
C2 N1 Hg1 I1 . 2_556 29.0(13)
C1 N1 Hg1 I1 . 2_556 -159.7(10)
C2 N1 Hg1 I1 . . -178.4(12)
C1 N1 Hg1 I1 . . -7.0(11)
