#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/87/2018788.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_2018788
loop_
_publ_author_name
'Jin, Lei'
'Wu, De-Hong'
_publ_section_title
;
 Poly[bis(4-chloropyridinium)
 tetra-μ₂-chlorido-tetrachloridotrimercurate(II)]
;
_journal_coeditor_code           KU3085
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              142
_journal_page_last               145
_journal_paper_doi               10.1107/S0108270113001807
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C5 H5 Cl N)2 [Hg3 Cl8]'
_chemical_formula_moiety         '2(C5 H5 Cl N +), Cl8 Hg3 2-'
_chemical_formula_sum            'C10 H10 Cl10 Hg3 N2'
_chemical_formula_weight         1114.47
_chemical_name_systematic
;
Poly[bis(4-chloropyridinium) tetra-μ₂-chlorido-tetrachloridotrimercury(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           SHELXL97
_cell_angle_alpha                70.44(3)
_cell_angle_beta                 83.71(3)
_cell_angle_gamma                89.91(3)
_cell_formula_units_Z            1
_cell_length_a                   4.1792(8)
_cell_length_b                   11.618(2)
_cell_length_c                   13.238(3)
_cell_measurement_reflns_used    5679
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.19
_cell_volume                     601.6(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5558
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.203
_exptl_absorpt_correction_T_max  0.0772
_exptl_absorpt_correction_T_min  0.0646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.884
_refine_diff_density_min         -1.539
_refine_ls_extinction_coef       0.0167(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0498
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                1950
_reflns_number_total             2364
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3085.cif
_cod_data_source_block           I
_cod_database_code               2018788
_cod_database_fobs_code          2018788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.038(2) 0.0613(10) 0.2495(9) 0.062(3) Uani d . 1 1
H H1 -0.1363 -0.0152 0.2868 0.074 Uiso d R 1 1
C C2 0.119(3) 0.0861(10) 0.1463(9) 0.062(3) Uani d . 1 1
H H2 0.1223 0.0269 0.1133 0.075 Uiso d R 1 1
C C3 0.256(2) 0.2860(11) 0.1420(9) 0.051(3) Uani d . 1 1
H H3 0.3588 0.3616 0.1045 0.061 Uiso d R 1 1
C C4 0.1020(19) 0.2671(9) 0.2405(8) 0.045(3) Uani d . 1 1
H H4 0.0919 0.3287 0.2709 0.055 Uiso d R 1 1
C C5 -0.042(2) 0.1509(10) 0.2959(8) 0.046(3) Uani d . 1 1
Cl Cl1 -0.2423(8) 0.1263(4) 0.4224(3) 0.0859(13) Uani d . 1 1
Cl Cl2 0.6221(5) 0.8496(2) 0.13064(19) 0.0374(6) Uani d . 1 1
Cl Cl3 1.0311(6) 0.7076(3) 0.3926(2) 0.0431(6) Uani d . 1 1
Cl Cl4 1.1536(6) 0.5988(2) 0.0817(2) 0.0427(6) Uani d . 1 1
Cl Cl5 0.5572(6) 0.4635(2) 0.3383(2) 0.0436(7) Uani d . 1 1
Hg Hg1 0.5000 0.5000 0.5000 0.0415(2) Uani d S 1 2
Hg Hg2 1.09239(8) 0.68857(3) 0.21839(3) 0.0392(2) Uani d . 1 1
N N1 0.2625(19) 0.1964(9) 0.0952(7) 0.061(3) Uani d . 1 1
H H1A 0.3615 0.2117 0.0313 0.073 Uiso calc R 1 1
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
C5 C1 C2 . . 118.8(10)
C5 C1 H1 . . 120.9
C2 C1 H1 . . 120.3
N1 C2 C1 . . 119.0(11)
N1 C2 H2 . . 120.9
C1 C2 H2 . . 120.1
C4 C3 N1 . . 121.3(10)
C4 C3 H3 . . 118.9
N1 C3 H3 . . 119.8
C3 C4 C5 . . 117.3(11)
C3 C4 H4 . . 121.1
C5 C4 H4 . . 121.6
C1 C5 C4 . . 121.7(10)
C1 C5 Cl1 . . 120.7(8)
C4 C5 Cl1 . . 117.5(9)
Hg2 Cl2 Hg2 1_455 . 97.31(7)
Cl5 Hg1 Cl5 2_666 . 180.00(3)
Cl4 Hg2 Cl3 . . 160.44(10)
Cl4 Hg2 Cl2 . 1_655 94.23(8)
Cl3 Hg2 Cl2 . 1_655 97.66(9)
Cl4 Hg2 Cl2 . . 96.28(9)
Cl3 Hg2 Cl2 . . 97.54(9)
Cl2 Hg2 Cl2 1_655 . 97.31(7)
C2 N1 C3 . . 121.8(9)
C2 N1 H1A . . 119.1
C3 N1 H1A . . 119.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C5 . 1.373(16)
C1 C2 . 1.386(14)
C1 H1 . 0.9300
C2 N1 . 1.339(12)
C2 H2 . 0.9300
C3 C4 . 1.337(13)
C3 N1 . 1.377(14)
C3 H3 . 0.9299
C4 C5 . 1.401(12)
C4 H4 . 0.9300
C5 Cl1 . 1.722(10)
Cl2 Hg2 1_455 2.783(2)
Cl2 Hg2 . 2.783(2)
Cl3 Hg2 . 2.376(3)
Cl4 Hg2 . 2.365(3)
Cl5 Hg1 . 2.305(3)
Hg1 Cl5 2_666 2.305(3)
Hg2 Cl2 1_655 2.783(2)
N1 H1A . 0.8600
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
N1 H1A Cl2 2_665 0.86 2.47 3.195(10) 142.4
N1 H1A Cl4 2_765 0.86 2.89 3.483(9) 128.0
C3 H3 Cl4 1_455 0.93 2.82 3.486(12) 129.4
C4 H4 Cl5 . 0.93 2.89 3.611(10) 134.8
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
C5 C1 C2 N1 . . 0.3(16)
N1 C3 C4 C5 . . 2.6(15)
C2 C1 C5 C4 . . 1.5(17)
C2 C1 C5 Cl1 . . 178.2(8)
C3 C4 C5 C1 . . -2.9(15)
C3 C4 C5 Cl1 . . -179.7(8)
Hg2 Cl2 Hg2 Cl4 1_455 . 84.90(9)
Hg2 Cl2 Hg2 Cl3 1_455 . -81.22(10)
Hg2 Cl2 Hg2 Cl2 1_455 1_655 180.0
C1 C2 N1 C3 . . -0.6(15)
C4 C3 N1 C2 . . -0.9(16)
