#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/22/8102260.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_8102260
loop_
_publ_author_name
'Zhong-Xiang Du'
'Jun-Xia Li'
_publ_section_title
;
 Crystal structure of
 catena-poly{[chloromercury(II)]-µ-[2-(2-pyridyl-methylamino)ethanesulfonato-κ4N,N',O:O']},
 [Hg(C8H11N2O3S)(Cl)]n
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              211
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C8 H11 Cl Hg N2 O3 S'
_chemical_formula_sum            'C8 H11 Cl Hg N2 O3 S'
_chemical_formula_weight         451.29
_chemical_name_systematic
;
catena-poly{[chloromercury(II)]-μ-[2-(2-pyridylmethyl
amino) ethanesulfonato-κ⁴N, N^'^,O: O^'^]}

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.6090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9232(7)
_cell_length_b                   24.089(2)
_cell_length_c                   7.5097(7)
_cell_measurement_reflns_used    5278
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.54
_cell_volume                     1172.27(19)
_computing_cell_refinement       'APEX II'
_computing_data_collection       'APEX II (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7222
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.528
_exptl_absorpt_correction_T_max  0.1051
_exptl_absorpt_correction_T_min  0.0660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_meas      0
_exptl_crystal_description       claviform
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.442
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+2.5723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2480
_reflns_number_total             2669
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2223.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1172.3(2)
_cod_original_sg_symbol_H-M      'P2 1/n'
_cod_database_code               8102260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.93224(3) 0.865436(7) 0.79607(2) 0.02940(9) Uani 1 1 d . . .
Cl1 Cl 1.1411(2) 0.88690(7) 1.10439(17) 0.0466(3) Uani 1 1 d . . .
S1 S 0.44282(16) 0.81420(4) 0.79744(14) 0.0249(2) Uani 1 1 d . . .
O1 O 0.5938(7) 0.85854(15) 0.8594(6) 0.0449(10) Uani 1 1 d . . .
O2 O 0.4462(8) 0.77872(17) 0.9530(6) 0.0599(12) Uani 1 1 d . . .
O3 O 0.2423(6) 0.8360(2) 0.6857(6) 0.0582(12) Uani 1 1 d . . .
N1 N 0.8059(6) 0.93669(16) 0.5689(5) 0.0302(8) Uani 1 1 d . . .
N2 N 0.7724(6) 0.82151(15) 0.5238(5) 0.0240(7) Uani 1 1 d . . .
H2 H 0.8437 0.7895 0.5275 0.029 Uiso 1 1 calc R . .
C1 C 0.7877(8) 0.9914(2) 0.5958(7) 0.0373(11) Uani 1 1 d . . .
H1 H 0.8196 1.0045 0.7194 0.045 Uiso 1 1 calc R . .
C2 C 0.7241(8) 1.0286(2) 0.4488(9) 0.0433(12) Uani 1 1 d . . .
H2A H 0.7132 1.0662 0.4713 0.052 Uiso 1 1 calc R . .
C3 C 0.6768(9) 1.0086(2) 0.2666(8) 0.0486(14) Uani 1 1 d . . .
H3 H 0.6339 1.0330 0.1640 0.058 Uiso 1 1 calc R . .
C4 C 0.6928(9) 0.9526(2) 0.2356(7) 0.0410(12) Uani 1 1 d . . .
H4 H 0.6592 0.9387 0.1128 0.049 Uiso 1 1 calc R . .
C5 C 0.7600(7) 0.91732(18) 0.3918(6) 0.0271(9) Uani 1 1 d . . .
C6 C 0.7973(8) 0.85608(19) 0.3690(6) 0.0304(10) Uani 1 1 d . . .
H6A H 0.7013 0.8433 0.2476 0.036 Uiso 1 1 calc R . .
H6B H 0.9360 0.8512 0.3678 0.036 Uiso 1 1 calc R . .
C7 C 0.5532(7) 0.8055(2) 0.4784(6) 0.0315(10) Uani 1 1 d . . .
H7A H 0.5085 0.7835 0.3627 0.038 Uiso 1 1 calc R . .
H7B H 0.4692 0.8388 0.4549 0.038 Uiso 1 1 calc R . .
C8 C 0.5178(8) 0.77220(18) 0.6372(7) 0.0308(10) Uani 1 1 d . . .
H8A H 0.6438 0.7526 0.7082 0.037 Uiso 1 1 calc R . .
H8B H 0.4114 0.7447 0.5810 0.037 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Hg1 Cl1 163.81(10) . . yes
N2 Hg1 N1 75.13(13) . . yes
Cl1 Hg1 N1 120.16(10) . . yes
N2 Hg1 O1 87.02(13) . . yes
Cl1 Hg1 O1 96.85(10) . . ?
N1 Hg1 O1 92.92(15) . . ?
N2 Hg1 O3 77.34(13) . 1_655 yes
Cl1 Hg1 O3 94.76(10) . 1_655 yes
N1 Hg1 O3 95.92(15) . 1_655 ?
O1 Hg1 O3 159.36(14) . 1_655 ?
O2 S1 O3 115.1(3) . . ?
O2 S1 O1 111.8(3) . . ?
O3 S1 O1 110.8(3) . . ?
O2 S1 C8 106.5(2) . . ?
O3 S1 C8 105.2(2) . . ?
O1 S1 C8 106.6(2) . . ?
S1 O1 Hg1 126.3(2) . . ?
S1 O3 Hg1 129.3(2) . 1_455 ?
C5 N1 C1 119.3(4) . . ?
C5 N1 Hg1 111.3(3) . . ?
C1 N1 Hg1 129.3(3) . . ?
C7 N2 C6 110.9(4) . . ?
C7 N2 Hg1 118.2(3) . . ?
C6 N2 Hg1 107.2(3) . . ?
C7 N2 H2 106.6 . . ?
C6 N2 H2 106.6 . . ?
Hg1 N2 H2 106.6 . . ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 117.4(4) . . ?
C4 C5 C6 121.2(4) . . ?
N2 C6 C5 112.6(3) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 112.9(4) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 S1 113.2(3) . . ?
C7 C8 H8A 108.9 . . ?
S1 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N2 2.221(3) . yes
Hg1 Cl1 2.3156(12) . yes
Hg1 N1 2.360(4) . yes
Hg1 O1 2.555(4) . yes
Hg1 O3 2.655(4) 1_655 yes
S1 O2 1.441(4) . ?
S1 O3 1.445(4) . ?
S1 O1 1.452(4) . ?
S1 C8 1.783(4) . ?
O3 Hg1 2.655(4) 1_455 ?
N1 C5 1.338(6) . ?
N1 C1 1.346(6) . ?
N2 C7 1.485(6) . ?
N2 C6 1.489(6) . ?
N2 H2 0.9100 . ?
C1 C2 1.369(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.518(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.527(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O2 0.91 1.95 2.830(5) 162.5 4_675 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Hg1 106.7(3) . . . . ?
O3 S1 O1 Hg1 -123.4(3) . . . . ?
C8 S1 O1 Hg1 -9.4(4) . . . . ?
N2 Hg1 O1 S1 31.8(3) . . . . ?
Cl1 Hg1 O1 S1 -132.4(3) . . . . ?
N1 Hg1 O1 S1 106.7(3) . . . . ?
O3 Hg1 O1 S1 -8.7(6) 1_655 . . . ?
O2 S1 O3 Hg1 34.3(5) . . . 1_455 ?
O1 S1 O3 Hg1 -93.9(4) . . . 1_455 ?
C8 S1 O3 Hg1 151.3(3) . . . 1_455 ?
N2 Hg1 N1 C5 -18.3(3) . . . . ?
Cl1 Hg1 N1 C5 156.0(3) . . . . ?
O1 Hg1 N1 C5 -104.4(3) . . . . ?
O3 Hg1 N1 C5 56.9(3) 1_655 . . . ?
N2 Hg1 N1 C1 165.9(5) . . . . ?
Cl1 Hg1 N1 C1 -19.9(5) . . . . ?
O1 Hg1 N1 C1 79.8(4) . . . . ?
O3 Hg1 N1 C1 -118.9(4) 1_655 . . . ?
Cl1 Hg1 N2 C7 104.5(4) . . . . ?
N1 Hg1 N2 C7 -93.8(3) . . . . ?
O1 Hg1 N2 C7 0.1(3) . . . . ?
O3 Hg1 N2 C7 166.5(3) 1_655 . . . ?
Cl1 Hg1 N2 C6 -129.4(3) . . . . ?
N1 Hg1 N2 C6 32.3(3) . . . . ?
O1 Hg1 N2 C6 126.2(3) . . . . ?
O3 Hg1 N2 C6 -67.4(3) 1_655 . . . ?
C5 N1 C1 C2 -0.2(8) . . . . ?
Hg1 N1 C1 C2 175.4(4) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Hg1 N1 C5 C4 -176.7(4) . . . . ?
C1 N1 C5 C6 175.7(4) . . . . ?
Hg1 N1 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 N1 0.9(8) . . . . ?
C3 C4 C5 C6 -175.1(5) . . . . ?
C7 N2 C6 C5 86.1(5) . . . . ?
Hg1 N2 C6 C5 -44.3(4) . . . . ?
N1 C5 C6 N2 30.5(6) . . . . ?
C4 C5 C6 N2 -153.4(5) . . . . ?
C6 N2 C7 C8 -177.3(3) . . . . ?
Hg1 N2 C7 C8 -53.0(4) . . . . ?
N2 C7 C8 S1 94.1(4) . . . . ?
O2 S1 C8 C7 -171.4(4) . . . . ?
O3 S1 C8 C7 65.9(4) . . . . ?
O1 S1 C8 C7 -51.8(4) . . . . ?
