#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308343.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_4308343
loop_
_publ_author_name
'Steven M. Berry'
'Deborah C. Bebout'
'Raymond J. Butcher'
_publ_section_title
;
Solid-State and Solution-State Coordination Chemistry of the Zinc Triad
with the Mixed N,S Donor Ligand Bis(2-methylpyridyl) Sulfide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              27
_journal_page_last               39
_journal_paper_doi               10.1021/ic048915s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H12 Cl2 Hg N2 S'
_chemical_formula_weight         487.79
_chemical_name_systematic
; 
 ? 
;
_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                 111.9310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7382(5)
_cell_length_b                   8.5553(4)
_cell_length_c                   15.1543(6)
_cell_measurement_temperature    103(2)
_cell_volume                     1411.72(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  '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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10287
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    11.411
_exptl_absorpt_correction_T_max  0.928068
_exptl_absorpt_correction_T_min  0.602461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0225
_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)+(0.0245P)²+3.4664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                3285
_reflns_number_total             3392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048915ssi20041008_105057_4.cif
_cod_data_source_block           Hg(1)Cl2
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308343
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
Hg Hg 0.911273(10) 0.439975(14) 0.600849(8) 0.01014(7) Uani 1 1 d . . .
Cl1 Cl 0.83477(7) 0.52675(10) 0.43777(6) 0.01278(15) Uani 1 1 d . . .
Cl2 Cl 1.03280(8) 0.50813(11) 0.76281(6) 0.01587(17) Uani 1 1 d . . .
S S 0.65965(8) 0.05852(9) 0.58947(7) 0.01432(18) Uani 1 1 d . . .
N1A N 0.7070(2) 0.4626(3) 0.60875(19) 0.0086(5) Uani 1 1 d . . .
N1B N 0.9610(3) 0.1719(3) 0.61326(19) 0.0104(5) Uani 1 1 d . . .
C1A C 0.6523(3) 0.6015(4) 0.5783(2) 0.0117(6) Uani 1 1 d . . .
H1AA H 0.6875 0.6701 0.5462 0.014 Uiso 1 1 calc R . .
C2A C 0.5466(3) 0.6487(4) 0.5918(2) 0.0121(6) Uani 1 1 d . . .
H2AA H 0.5114 0.7485 0.5708 0.015 Uiso 1 1 calc R . .
C3A C 0.4940(3) 0.5477(4) 0.6363(2) 0.0134(7) Uani 1 1 d . . .
H3AA H 0.4218 0.5771 0.6465 0.016 Uiso 1 1 calc R . .
C4A C 0.5474(3) 0.4017(4) 0.6662(2) 0.0131(6) Uani 1 1 d . . .
H4AA H 0.5116 0.3297 0.6960 0.016 Uiso 1 1 calc R . .
C5A C 0.6553(3) 0.3632(4) 0.6514(2) 0.0092(6) Uani 1 1 d . . .
C6A C 0.7147(3) 0.2068(4) 0.6822(2) 0.0119(6) Uani 1 1 d . . .
H6AA H 0.6985 0.1713 0.7386 0.014 Uiso 1 1 calc R . .
H6AB H 0.8047 0.2180 0.7013 0.014 Uiso 1 1 calc R . .
C1B C 1.0796(3) 0.1385(4) 0.6637(2) 0.0131(6) Uani 1 1 d . . .
H1BA H 1.1333 0.2208 0.6961 0.016 Uiso 1 1 calc R . .
C2B C 1.1264(3) -0.0120(5) 0.6702(3) 0.0159(7) Uani 1 1 d . . .
H2BA H 1.2104 -0.0333 0.7062 0.019 Uiso 1 1 calc R . .
C3B C 1.0455(3) -0.1314(4) 0.6219(3) 0.0160(7) Uani 1 1 d . . .
H3BA H 1.0740 -0.2358 0.6242 0.019 Uiso 1 1 calc R . .
C4B C 0.9242(4) -0.0960(4) 0.5711(3) 0.0161(7) Uani 1 1 d . . .
H4BA H 0.8684 -0.1760 0.5381 0.019 Uiso 1 1 calc R . .
C5B C 0.8833(3) 0.0581(4) 0.5682(2) 0.0113(6) Uani 1 1 d . . .
C6B C 0.7509(3) 0.0994(4) 0.5167(2) 0.0142(6) Uani 1 1 d . . .
H6BA H 0.7176 0.0387 0.4569 0.017 Uiso 1 1 calc R . .
H6BB H 0.7441 0.2118 0.5000 0.017 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'
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
N1B Hg Cl2 96.87(7) . . ?
N1B Hg Cl1 111.59(7) . . ?
Cl2 Hg Cl1 145.46(3) . . ?
N1B Hg N1A 106.88(10) . . ?
Cl2 Hg N1A 98.57(7) . . ?
Cl1 Hg N1A 91.67(7) . . ?
C6A S C6B 102.25(16) . . ?
C5A N1A C1A 118.7(3) . . ?
C5A N1A Hg 126.9(2) . . ?
C1A N1A Hg 113.7(2) . . ?
C5B N1B C1B 120.0(3) . . ?
C5B N1B Hg 124.6(2) . . ?
C1B N1B Hg 115.2(2) . . ?
N1A C1A C2A 122.9(3) . . ?
N1A C1A H1AA 118.5 . . ?
C2A C1A H1AA 118.5 . . ?
C3A C2A C1A 118.5(3) . . ?
C3A C2A H2AA 120.7 . . ?
C1A C2A H2AA 120.7 . . ?
C2A C3A C4A 119.5(3) . . ?
C2A C3A H3AA 120.3 . . ?
C4A C3A H3AA 120.3 . . ?
C3A C4A C5A 118.7(3) . . ?
C3A C4A H4AA 120.6 . . ?
C5A C4A H4AA 120.6 . . ?
N1A C5A C4A 121.7(3) . . ?
N1A C5A C6A 118.2(3) . . ?
C4A C5A C6A 120.1(3) . . ?
C5A C6A S 113.0(2) . . ?
C5A C6A H6AA 109.0 . . ?
S C6A H6AA 109.0 . . ?
C5A C6A H6AB 109.0 . . ?
S C6A H6AB 109.0 . . ?
H6AA C6A H6AB 107.8 . . ?
N1B C1B C2B 122.3(3) . . ?
N1B C1B H1BA 118.8 . . ?
C2B C1B H1BA 118.8 . . ?
C1B C2B C3B 117.8(3) . . ?
C1B C2B H2BA 121.1 . . ?
C3B C2B H2BA 121.1 . . ?
C4B C3B C2B 119.3(3) . . ?
C4B C3B H3BA 120.3 . . ?
C2B C3B H3BA 120.3 . . ?
C3B C4B C5B 119.8(3) . . ?
C3B C4B H4BA 120.1 . . ?
C5B C4B H4BA 120.1 . . ?
N1B C5B C4B 120.7(3) . . ?
N1B C5B C6B 118.2(3) . . ?
C4B C5B C6B 121.1(3) . . ?
C5B C6B S 111.6(2) . . ?
C5B C6B H6BA 109.3 . . ?
S C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
S C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?
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
Hg N1B 2.357(3) . ?
Hg Cl2 2.4049(8) . ?
Hg Cl1 2.4099(8) . ?
Hg N1A 2.452(3) . ?
S C6A 1.823(4) . ?
S C6B 1.835(4) . ?
N1A C5A 1.342(4) . ?
N1A C1A 1.347(4) . ?
N1B C5B 1.334(4) . ?
N1B C1B 1.345(4) . ?
C1A C2A 1.392(5) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.376(5) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.396(5) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.405(4) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.501(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C1B C2B 1.389(5) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.400(5) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.375(5) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.398(5) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.498(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
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
C2B H2BA Cl2 0.95 2.89 3.746(4) 149.9 2_746
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
N1B Hg N1A C5A 26.4(3) . . . . ?
Cl2 Hg N1A C5A -73.5(3) . . . . ?
Cl1 Hg N1A C5A 139.6(3) . . . . ?
N1B Hg N1A C1A -163.7(2) . . . . ?
Cl2 Hg N1A C1A 96.4(2) . . . . ?
Cl1 Hg N1A C1A -50.5(2) . . . . ?
Cl2 Hg N1B C5B 144.2(3) . . . . ?
Cl1 Hg N1B C5B -55.8(3) . . . . ?
N1A Hg N1B C5B 43.0(3) . . . . ?
Cl2 Hg N1B C1B -41.5(2) . . . . ?
Cl1 Hg N1B C1B 118.5(2) . . . . ?
N1A Hg N1B C1B -142.7(2) . . . . ?
C5A N1A C1A C2A 2.1(5) . . . . ?
Hg N1A C1A C2A -168.7(2) . . . . ?
N1A C1A C2A C3A -1.5(5) . . . . ?
C1A C2A C3A C4A -0.1(5) . . . . ?
C2A C3A C4A C5A 1.1(5) . . . . ?
C1A N1A C5A C4A -1.0(5) . . . . ?
Hg N1A C5A C4A 168.4(2) . . . . ?
C1A N1A C5A C6A 178.1(3) . . . . ?
Hg N1A C5A C6A -12.5(4) . . . . ?
C3A C4A C5A N1A -0.6(5) . . . . ?
C3A C4A C5A C6A -179.6(3) . . . . ?
N1A C5A C6A S -88.4(3) . . . . ?
C4A C5A C6A S 90.7(3) . . . . ?
C6B S C6A C5A 81.5(3) . . . . ?
C5B N1B C1B C2B 0.9(5) . . . . ?
Hg N1B C1B C2B -173.7(3) . . . . ?
N1B C1B C2B C3B 0.0(5) . . . . ?
C1B C2B C3B C4B -0.5(5) . . . . ?
C2B C3B C4B C5B 0.1(5) . . . . ?
C1B N1B C5B C4B -1.3(5) . . . . ?
Hg N1B C5B C4B 172.8(2) . . . . ?
C1B N1B C5B C6B 177.1(3) . . . . ?
Hg N1B C5B C6B -8.8(4) . . . . ?
C3B C4B C5B N1B 0.8(5) . . . . ?
C3B C4B C5B C6B -177.5(3) . . . . ?
N1B C5B C6B S -96.9(3) . . . . ?
C4B C5B C6B S 81.5(4) . . . . ?
C6A S C6B C5B 69.7(3) . . . . ?
