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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512683.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_1512683
loop_
_publ_author_name
'Ali Akbar Khandar'
'Veysel Turan Yilmaz'
'Ferdinando Costantino'
'Sedat Gumus'
'Seyed Abolfazl Hosseini-Yazdi'
'Ghodrat Mahmoudi'
_publ_section_title
;
 Syntheses, studies and crystal structures of coordination polymers and
 dinuclear complexes of mercury(II) halides and thiocyanate with a
 symmetrical Schiff base ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              36
_journal_page_last               44
_journal_paper_doi               10.1016/j.ica.2012.06.007
_journal_volume                  393
_journal_year                    2012
_chemical_formula_sum            'C30 H22 Hg2 N8 S4'
_chemical_formula_weight         1023.98
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.645(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9408(12)
_cell_length_b                   10.8955(15)
_cell_length_c                   16.165(2)
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.84
_cell_measurement_theta_min      2.52
_cell_volume                     1573.0(4)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12211
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.050
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+2.4434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                4226
_reflns_number_total             4910
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ICA-2013-394-36-44-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1573.1(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512683
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
C1 C 0.0195(4) 0.5791(3) 0.25691(19) 0.0146(6) Uani 1 1 d .
H1 H 0.0385 0.6475 0.2225 0.017 Uiso 1 1 calc R
C2 C -0.1056(4) 0.5068(3) 0.2385(2) 0.0191(6) Uani 1 1 d .
H2 H -0.1703 0.5244 0.1918 0.023 Uiso 1 1 calc R
C3 C -0.1341(4) 0.4086(3) 0.2895(2) 0.0207(7) Uani 1 1 d .
H3 H -0.2209 0.3595 0.2797 0.025 Uiso 1 1 calc R
C4 C -0.0341(4) 0.3829(3) 0.3553(2) 0.0165(6) Uani 1 1 d .
H4 H -0.0507 0.3151 0.3906 0.020 Uiso 1 1 calc R
C5 C 0.0905(3) 0.4572(3) 0.36882(19) 0.0130(6) Uani 1 1 d .
C6 C 0.2040(3) 0.4296(3) 0.43732(19) 0.0132(6) Uani 1 1 d .
C7 C 0.1876(3) 0.3111(3) 0.4815(2) 0.0130(6) Uani 1 1 d .
C8 C 0.1984(4) 0.2017(3) 0.4380(2) 0.0161(6) Uani 1 1 d .
H8 H 0.2212 0.2028 0.3812 0.019 Uiso 1 1 calc R
C9 C 0.1759(4) 0.0913(3) 0.4777(2) 0.0196(7) Uani 1 1 d .
H9 H 0.1841 0.0164 0.4482 0.023 Uiso 1 1 calc R
C10 C 0.1414(4) 0.0897(3) 0.5603(2) 0.0209(7) Uani 1 1 d .
H10 H 0.1241 0.0138 0.5872 0.025 Uiso 1 1 calc R
C11 C 0.1322(4) 0.1983(3) 0.6033(2) 0.0204(7) Uani 1 1 d .
H11 H 0.1091 0.1969 0.6601 0.024 Uiso 1 1 calc R
C12 C 0.1561(4) 0.3090(3) 0.5649(2) 0.0166(6) Uani 1 1 d .
H12 H 0.1511 0.3835 0.5952 0.020 Uiso 1 1 calc R
C13 C 0.4247(3) 0.4847(3) 0.5170(2) 0.0166(6) Uani 1 1 d .
H13A H 0.4225 0.3973 0.5338 0.020 Uiso 1 1 calc R
H13B H 0.4077 0.5358 0.5664 0.020 Uiso 1 1 calc R
C14 C 0.3918(4) 0.4319(3) 0.2479(2) 0.0182(6) Uani 1 1 d .
C15 C 0.3750(4) 0.8081(3) 0.5209(2) 0.0242(8) Uani 1 1 d .
Hg1 Hg 0.322363(13) 0.673394(10) 0.351182(7) 0.01427(4) Uani 1 1 d .
N1 N 0.1138(3) 0.5556(2) 0.32135(16) 0.0127(5) Uani 1 1 d .
N2 N 0.3076(3) 0.5082(2) 0.45283(16) 0.0139(5) Uani 1 1 d .
N3 N 0.3292(3) 0.3397(3) 0.2471(2) 0.0234(6) Uani 1 1 d .
N4 N 0.3398(5) 0.7851(3) 0.5867(2) 0.0365(8) Uani 1 1 d .
S1 S 0.48583(9) 0.56421(8) 0.24851(5) 0.01945(16) Uani 1 1 d .
S2 S 0.42884(10) 0.84659(7) 0.42660(6) 0.02100(17) Uani 1 1 d .
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'
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
N1 C1 C2 122.1(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 118.7(3) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.0(3) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 119.2(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.5(3) . .
N1 C5 C6 117.8(3) . .
C4 C5 C6 120.8(3) . .
N2 C6 C7 125.1(3) . .
N2 C6 C5 118.1(3) . .
C7 C6 C5 116.8(3) . .
C12 C7 C8 120.0(3) . .
C12 C7 C6 120.6(3) . .
C8 C7 C6 119.4(3) . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 120.2(3) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.7(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C7 119.6(3) . .
C11 C12 H12 120.2 . .
C7 C12 H12 120.2 . .
N2 C13 C13 108.8(3) . 3_666
N2 C13 H13A 109.9 . .
C13 C13 H13A 109.9 3_666 .
N2 C13 H13B 109.9 . .
C13 C13 H13B 109.9 3_666 .
H13A C13 H13B 108.3 . .
N3 C14 S1 178.8(3) . .
N4 C15 S2 177.9(3) . .
N1 Hg1 S2 147.05(7) . .
N1 Hg1 N2 70.20(9) . .
S2 Hg1 N2 105.53(6) . .
N1 Hg1 S1 94.96(7) . .
S2 Hg1 S1 117.85(3) . .
N2 Hg1 S1 98.28(6) . .
C1 N1 C5 119.4(3) . .
C1 N1 Hg1 122.3(2) . .
C5 N1 Hg1 118.2(2) . .
C6 N2 C13 120.7(3) . .
C6 N2 Hg1 115.0(2) . .
C13 N2 Hg1 123.19(19) . .
C14 S1 Hg1 95.91(12) . .
C15 S2 Hg1 98.09(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(4) .
C1 C2 1.389(4) .
C1 H1 0.9500 .
C2 C3 1.381(5) .
C2 H2 0.9500 .
C3 C4 1.386(5) .
C3 H3 0.9500 .
C4 C5 1.386(4) .
C4 H4 0.9500 .
C5 N1 1.340(4) .
C5 C6 1.498(4) .
C6 N2 1.278(4) .
C6 C7 1.487(4) .
C7 C12 1.388(5) .
C7 C8 1.390(4) .
C8 C9 1.382(4) .
C8 H8 0.9500 .
C9 C10 1.385(5) .
C9 H9 0.9500 .
C10 C11 1.377(5) .
C10 H10 0.9500 .
C11 C12 1.378(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N2 1.463(4) .
C13 C13 1.515(6) 3_666
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N3 1.149(4) .
C14 S1 1.669(4) .
C15 N4 1.151(5) .
C15 S2 1.674(4) .
Hg1 N1 2.296(3) .
Hg1 S2 2.4180(9) .
Hg1 N2 2.444(3) .
Hg1 S1 2.5553(9) .
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
N1 C1 C2 C3 1.1(5) .
C1 C2 C3 C4 -2.5(5) .
C2 C3 C4 C5 1.0(5) .
C3 C4 C5 N1 2.1(5) .
C3 C4 C5 C6 -177.7(3) .
N1 C5 C6 N2 7.7(4) .
C4 C5 C6 N2 -172.4(3) .
N1 C5 C6 C7 -171.7(3) .
C4 C5 C6 C7 8.2(4) .
N2 C6 C7 C12 65.2(4) .
C5 C6 C7 C12 -115.4(3) .
N2 C6 C7 C8 -117.1(4) .
C5 C6 C7 C8 62.2(4) .
C12 C7 C8 C9 0.8(5) .
C6 C7 C8 C9 -176.8(3) .
C7 C8 C9 C10 0.6(5) .
C8 C9 C10 C11 -1.2(5) .
C9 C10 C11 C12 0.4(5) .
C10 C11 C12 C7 1.0(5) .
C8 C7 C12 C11 -1.6(5) .
C6 C7 C12 C11 176.0(3) .
C2 C1 N1 C5 2.0(5) .
C2 C1 N1 Hg1 179.3(2) .
C4 C5 N1 C1 -3.6(4) .
C6 C5 N1 C1 176.3(3) .
C4 C5 N1 Hg1 179.0(2) .
C6 C5 N1 Hg1 -1.1(4) .
S2 Hg1 N1 C1 91.9(3) .
N2 Hg1 N1 C1 -179.9(3) .
S1 Hg1 N1 C1 -82.9(2) .
S2 Hg1 N1 C5 -90.8(2) .
N2 Hg1 N1 C5 -2.6(2) .
S1 Hg1 N1 C5 94.4(2) .
C7 C6 N2 C13 1.4(5) .
C5 C6 N2 C13 -177.9(3) .
C7 C6 N2 Hg1 169.6(2) .
C5 C6 N2 Hg1 -9.7(4) .
C13 C13 N2 C6 133.5(3) 3_666
C13 C13 N2 Hg1 -33.7(4) 3_666
N1 Hg1 N2 C6 6.8(2) .
S2 Hg1 N2 C6 152.4(2) .
S1 Hg1 N2 C6 -85.6(2) .
N1 Hg1 N2 C13 174.6(3) .
S2 Hg1 N2 C13 -39.8(2) .
S1 Hg1 N2 C13 82.2(2) .
N1 Hg1 S1 C14 -25.14(14) .
S2 Hg1 S1 C14 158.04(12) .
N2 Hg1 S1 C14 45.53(13) .
N1 Hg1 S2 C15 51.98(18) .
N2 Hg1 S2 C15 -25.44(15) .
S1 Hg1 S2 C15 -133.85(14) .
