#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/94/2019411.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_2019411
loop_
_publ_author_name
'Li, Ai-Guo'
'Liu, Qi-Kui'
'Li, Yan-An'
'Liu, Zhi-Xian'
'Dong, Yu-Bin'
_publ_section_title
;
 Three one-dimensional coordination polymers based on
 1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole and
 HgX₂ (X = Cl, Br and I)
;
_journal_coeditor_code           GZ3240
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              37
_journal_page_last               42
_journal_paper_doi               10.1107/S2053229613031598
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg Cl2 (C26 H20 N6)]'
_chemical_formula_moiety         'C26 H20 Cl2 Hg N6'
_chemical_formula_sum            'C26 H20 Cl2 Hg N6'
_chemical_formula_weight         687.97
_chemical_name_systematic
catena-Poly[[dichloridomercury(II)]-μ-1,1'-bis(pyridin-4-ylmethyl)-2,2'-bi-1H-benzimidazole]
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.236(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.641(15)
_cell_length_b                   4.953(2)
_cell_length_c                   16.932(8)
_cell_measurement_reflns_used    2207
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.651
_cell_measurement_theta_min      2.785
_cell_volume                     2454(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6064
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  0.7805
_exptl_absorpt_correction_T_min  0.3556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.747
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0352
_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)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                1745
_reflns_number_total             2293
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3240sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019411
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 0.04608(19) 0.6141(13) 0.3915(4) 0.0735(17) Uani d . 1 1
H H1 0.0153 0.6350 0.3954 0.088 Uiso calc R 1 1
C C2 0.0770(2) 0.7553(10) 0.4436(4) 0.0680(16) Uani d . 1 1
H H2 0.0672 0.8723 0.4804 0.082 Uiso calc R 1 1
C C3 0.12272(17) 0.7234(9) 0.4415(3) 0.0444(12) Uani d . 1 1
C C4 0.13442(16) 0.5511(11) 0.3852(3) 0.0565(13) Uani d . 1 1
H H4 0.1650 0.5216 0.3816 0.068 Uiso calc R 1 1
C C5 0.10072(19) 0.4217(13) 0.3341(3) 0.0654(15) Uani d . 1 1
H H5 0.1095 0.3071 0.2958 0.078 Uiso calc R 1 1
C C6 0.15835(16) 0.8771(9) 0.4984(3) 0.0478(12) Uani d . 1 1
H H6A 0.1718 1.0157 0.4691 0.057 Uiso calc R 1 1
H H6B 0.1438 0.9652 0.5389 0.057 Uiso calc R 1 1
C C7 0.23906(17) 0.6681(9) 0.5277(2) 0.0403(10) Uani d . 1 1
C C8 0.18701(16) 0.5128(9) 0.5949(2) 0.0423(11) Uani d . 1 1
C C9 0.22823(17) 0.3793(9) 0.6164(3) 0.0442(12) Uani d . 1 1
C C10 0.2318(2) 0.1755(10) 0.6743(3) 0.0541(13) Uani d . 1 1
H H10 0.2590 0.0818 0.6897 0.065 Uiso calc R 1 1
C C11 0.1939(2) 0.1202(11) 0.7073(3) 0.0604(15) Uani d . 1 1
H H11 0.1953 -0.0150 0.7457 0.072 Uiso calc R 1 1
C C12 0.1531(2) 0.2589(10) 0.6854(3) 0.0577(15) Uani d . 1 1
H H12 0.1281 0.2143 0.7097 0.069 Uiso calc R 1 1
C C13 0.14858(17) 0.4585(11) 0.6292(3) 0.0524(12) Uani d . 1 1
H H13 0.1214 0.5525 0.6148 0.063 Uiso calc R 1 1
Cl Cl1 0.04580(5) 0.0778(4) 0.15364(10) 0.0924(5) Uani d . 1 1
Hg Hg1 0.0000 0.19383(7) 0.2500 0.07134(16) Uani d S 1 2
N N1 0.05643(14) 0.4501(10) 0.3360(2) 0.0566(11) Uani d . 1 1
N N2 0.19419(14) 0.6973(7) 0.5371(2) 0.0426(9) Uani d . 1 1
N N3 0.26075(13) 0.4803(8) 0.5749(2) 0.0458(10) Uani d . 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'
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'
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'
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
N1 C1 C2 . . 124.9(5) ?
N1 C1 H1 . . 117.6 ?
C2 C1 H1 . . 117.6 ?
C1 C2 C3 . . 119.3(5) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C4 C3 C2 . . 117.0(5) ?
C4 C3 C6 . . 122.0(4) ?
C2 C3 C6 . . 121.1(4) ?
C3 C4 C5 . . 119.5(5) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 124.0(5) ?
N1 C5 H5 . . 118.0 ?
C4 C5 H5 . . 118.0 ?
N2 C6 C3 . . 111.2(4) ?
N2 C6 H6A . . 109.4 ?
C3 C6 H6A . . 109.4 ?
N2 C6 H6B . . 109.4 ?
C3 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
N3 C7 N2 . . 112.9(4) ?
N3 C7 C7 . 7_566 123.5(6) ?
N2 C7 C7 . 7_566 123.5(5) ?
N2 C8 C9 . . 105.8(4) ?
N2 C8 C13 . . 131.1(5) ?
C9 C8 C13 . . 123.1(5) ?
N3 C9 C8 . . 110.7(4) ?
N3 C9 C10 . . 129.8(5) ?
C8 C9 C10 . . 119.5(5) ?
C11 C10 C9 . . 117.2(5) ?
C11 C10 H10 . . 121.4 ?
C9 C10 H10 . . 121.4 ?
C10 C11 C12 . . 122.2(5) ?
C10 C11 H11 . . 118.9 ?
C12 C11 H11 . . 118.9 ?
C13 C12 C11 . . 122.0(5) ?
C13 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
C12 C13 C8 . . 116.0(5) ?
C12 C13 H13 . . 122.0 ?
C8 C13 H13 . . 122.0 ?
N1 Hg1 N1 . 2 116.0(2) y
Cl1 Hg1 N1 . . 97.25(12) ?
Cl1 Hg1 N1 2 . 97.60(11) ?
Cl1 Hg1 N1 . 2 97.60(11) ?
Cl1 Hg1 N1 2 2 97.25(12) ?
Cl1 Hg1 Cl1 . 2 151.74(10) y
C1 N1 C5 . . 115.3(4) ?
C1 N1 Hg1 . . 122.7(3) ?
C5 N1 Hg1 . . 121.8(4) ?
C7 N2 C8 . . 106.0(4) ?
C7 N2 C6 . . 131.5(4) ?
C8 N2 C6 . . 122.6(4) ?
C7 N3 C9 . . 104.6(4) ?
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 . 1.316(7) ?
C1 C2 . 1.359(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.371(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.365(7) ?
C3 C6 . 1.516(7) ?
C4 C5 . 1.371(7) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.326(6) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.458(6) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 N3 . 1.324(5) ?
C7 N2 . 1.372(6) ?
C7 C7 7_566 1.468(10) ?
C8 N2 . 1.380(6) ?
C8 C9 . 1.386(6) ?
C8 C13 . 1.386(6) ?
C9 N3 . 1.374(6) ?
C9 C10 . 1.400(7) ?
C10 C11 . 1.361(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.388(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.363(7) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
Hg1 N1 . 2.397(4) y
Hg1 N1 2 2.397(4) ?
Hg1 Cl1 . 2.3553(18) y
Hg1 Cl1 2 2.3553(18) ?
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
N1 C1 C2 C3 . -2.1(9)
C1 C2 C3 C4 . 0.9(8)
C1 C2 C3 C6 . 179.9(5)
C2 C3 C4 C5 . 0.4(8)
C6 C3 C4 C5 . -178.6(5)
C3 C4 C5 N1 . -0.8(9)
C4 C3 C6 N2 . -50.0(6)
C2 C3 C6 N2 . 131.0(5)
N2 C8 C9 N3 . 1.3(5)
C13 C8 C9 N3 . -177.8(4)
N2 C8 C9 C10 . -179.6(4)
C13 C8 C9 C10 . 1.3(7)
N3 C9 C10 C11 . 178.5(4)
C8 C9 C10 C11 . -0.4(7)
C9 C10 C11 C12 . -0.3(8)
C10 C11 C12 C13 . 0.3(8)
C11 C12 C13 C8 . 0.5(7)
N2 C8 C13 C12 . 179.8(4)
C9 C8 C13 C12 . -1.3(7)
C2 C1 N1 C5 . 1.7(9)
C2 C1 N1 Hg1 . 177.3(5)
C4 C5 N1 C1 . -0.2(8)
C4 C5 N1 Hg1 . -175.9(4)
Cl1 Hg1 N1 C1 . 164.5(4)
Cl1 Hg1 N1 C1 2 -39.6(4)
N1 Hg1 N1 C1 2 62.4(4)
Cl1 Hg1 N1 C5 . -20.1(4)
Cl1 Hg1 N1 C5 2 135.8(4)
N1 Hg1 N1 C5 2 -122.3(4)
N3 C7 N2 C8 . -0.1(5)
C7 C7 N2 C8 7_566 -178.9(5)
N3 C7 N2 C6 . 179.7(4)
C7 C7 N2 C6 7_566 0.9(8)
C9 C8 N2 C7 . -0.8(4)
C13 C8 N2 C7 . 178.3(4)
C9 C8 N2 C6 . 179.4(4)
C13 C8 N2 C6 . -1.5(7)
C3 C6 N2 C7 . 108.6(5)
C3 C6 N2 C8 . -71.6(5)
N2 C7 N3 C9 . 0.9(5)
C7 C7 N3 C9 7_566 179.7(5)
C8 C9 N3 C7 . -1.4(5)
C10 C9 N3 C7 . 179.7(4)
