<i>catena</i>-Poly[[diiodidomercury(II)]-μ~2~-2-aminopyrazine-κ^2^<i>N</i>^1^:<i>N</i>^4^]
Shirvan, Sadif A.; Asghariganjeh, Mohammad R.; Aghajeri, Manouchehr; Haydari Dezfuli, Sara; Hossini, Farzaneh; Acta Crystallographica Section E 68 (2012) m303–; doi:10.1107/S1600536812006149

data_2234052
_publ_section_title
;
 <i>catena</i>-Poly[[diiodidomercury(II)]-\m~2~-2-aminopyrazine-\k^2^<i>N</i>^1^:<i>N</i>^4^]
;
_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
;
<i>catena</i>-Poly[[diiodidomercury(II)]-\m~2~-2-aminopyrazine-
\k^2^<i>N</i>^1^:<i>N</i>^4^]
;
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.1405P)^2^+17.0935P] where P=(Fo^2^+2Fc^2^)/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