#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:53:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179602 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506649.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_4506649
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Mir Mohammad Sadegh, Bahareh'
_publ_section_title
;
 Isostructural Mercury Coordination Polymers with Amide Junction:
 Interplay of Coordination and π--π Stacking
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4798
_journal_paper_doi               10.1021/cg300587b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C30 H34 N4 O4 S2'
_chemical_formula_weight         578.75
_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                 105.410(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1703(10)
_cell_length_b                   14.5624(19)
_cell_length_c                   10.7222(10)
_cell_measurement_reflns_used    12568
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.42
_cell_volume                     1530.9(3)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12568
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+0.4143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                2224
_reflns_number_total             3010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300587b_si_003.cif
_cod_data_source_block           d:\determination\solution\c144\khc144
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4506649
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 0.0914(2) -0.00309(16) 1.2314(2) 0.0467(6) Uani 1 1 d .
H1 H 0.0216 0.0077 1.1570 0.056 Uiso 1 1 calc R
C2 C 0.0663(3) -0.00286(18) 1.3520(3) 0.0569(7) Uani 1 1 d .
H2 H -0.0222 0.0094 1.3561 0.068 Uiso 1 1 calc R
C3 C 0.2853(3) -0.0359(2) 1.4529(2) 0.0602(7) Uani 1 1 d .
H3 H 0.3525 -0.0483 1.5287 0.072 Uiso 1 1 calc R
C4 C 0.3220(3) -0.03633(18) 1.3380(2) 0.0485(6) Uani 1 1 d .
H4 H 0.4117 -0.0476 1.3372 0.058 Uiso 1 1 calc R
C5 C 0.2231(2) -0.01972(14) 1.2244(2) 0.0374(5) Uani 1 1 d .
C6 C 0.2548(2) -0.02410(15) 1.0952(2) 0.0375(5) Uani 1 1 d .
C7 C 0.4236(2) 0.01196(16) 0.9767(2) 0.0391(5) Uani 1 1 d .
H7 H 0.378(2) -0.0363(14) 0.9259(19) 0.024(5) Uiso 1 1 d .
C8 C 0.3970(2) 0.09890(16) 0.8960(2) 0.0428(5) Uani 1 1 d .
C9 C 0.4499(3) 0.18321(19) 0.9463(3) 0.0632(7) Uani 1 1 d .
H9 H 0.5041 0.1868 1.0309 0.076 Uiso 1 1 calc R
C10 C 0.4223(4) 0.2619(2) 0.8711(4) 0.0844(10) Uani 1 1 d .
H10 H 0.4576 0.3180 0.9056 0.101 Uiso 1 1 calc R
C11 C 0.3429(4) 0.2571(3) 0.7459(4) 0.0938(12) Uani 1 1 d .
H11 H 0.3247 0.3099 0.6954 0.113 Uiso 1 1 calc R
C12 C 0.2907(4) 0.1745(3) 0.6959(3) 0.0877(11) Uani 1 1 d .
H12 H 0.2367 0.1714 0.6111 0.105 Uiso 1 1 calc R
C13 C 0.3174(3) 0.0949(2) 0.7702(2) 0.0623(7) Uani 1 1 d .
H13 H 0.2816 0.0390 0.7349 0.075 Uiso 1 1 calc R
C14 C 0.3076(4) 0.2240(3) 0.3376(5) 0.1075(14) Uani 1 1 d .
H14A H 0.2449 0.1776 0.3492 0.129 Uiso 1 1 calc R
H14B H 0.2889 0.2394 0.2475 0.129 Uiso 1 1 calc R
H14C H 0.2973 0.2778 0.3860 0.129 Uiso 1 1 calc R
C15 C 0.5638(4) 0.2796(3) 0.4467(4) 0.0977(12) Uani 1 1 d .
H15A H 0.5628 0.2361 0.5136 0.117 Uiso 1 1 calc R
H15B H 0.5285 0.3373 0.4667 0.117 Uiso 1 1 calc R
H15C H 0.6557 0.2878 0.4410 0.117 Uiso 1 1 calc R
N1 N 0.1596(3) -0.01891(17) 1.4618(2) 0.0633(6) Uani 1 1 d .
N2 N 0.37030(19) 0.01750(13) 1.08980(17) 0.0396(4) Uani 1 1 d .
H2B H 0.4148 0.0487 1.1556 0.047 Uiso 1 1 calc R
O1 O 0.17925(18) -0.06540(13) 1.00455(16) 0.0584(5) Uani 1 1 d .
O2 O 0.5140(2) 0.14304(13) 0.28217(19) 0.0696(6) Uani 1 1 d .
S1A S 0.46331(11) 0.23929(6) 0.29999(9) 0.0644(3) Uani 0.80 1 d P
S1B S 0.4645(5) 0.1853(3) 0.3892(4) 0.0711(10) Uani 0.20 1 d P
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'
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
C5 C1 C2 118.3(2) . .
C5 C1 H1 120.9 . .
C2 C1 H1 120.9 . .
N1 C2 C1 124.4(2) . .
N1 C2 H2 117.8 . .
C1 C2 H2 117.8 . .
N1 C3 C4 123.9(3) . .
N1 C3 H3 118.0 . .
C4 C3 H3 118.0 . .
C3 C4 C5 118.8(2) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C4 C5 C1 118.2(2) . .
C4 C5 C6 121.5(2) . .
C1 C5 C6 120.3(2) . .
O1 C6 N2 124.18(19) . .
O1 C6 C5 120.58(19) . .
N2 C6 C5 115.22(19) . .
N2 C7 C8 112.28(18) . .
N2 C7 C7 108.0(2) . 3_657
C8 C7 C7 112.7(2) . 3_657
N2 C7 H7 106.8(12) . .
C8 C7 H7 108.1(12) . .
C7 C7 H7 108.7(12) 3_657 .
C13 C8 C9 118.9(2) . .
C13 C8 C7 119.5(2) . .
C9 C8 C7 121.6(2) . .
C10 C9 C8 120.4(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C12 C11 C10 119.7(3) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 120.8(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C8 C13 C12 120.0(3) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
S1B C14 H14A 109.5 . .
S1B C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
S1B C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
S1A C15 H15A 109.5 . .
S1A C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
S1A C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C2 N1 C3 116.4(2) . .
C6 N2 C7 122.47(18) . .
C6 N2 H2B 118.8 . .
C7 N2 H2B 118.8 . .
S1B O2 S1A 48.25(17) . .
S1B S1A O2 65.0(2) . .
S1B S1A C15 68.4(2) . .
O2 S1A C15 106.75(16) . .
S1A S1B O2 66.7(2) . .
S1A S1B C14 73.3(3) . .
O2 S1B C14 112.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.382(3) .
C1 C2 1.383(3) .
C1 H1 0.9300 .
C2 N1 1.322(4) .
C2 H2 0.9300 .
C3 N1 1.331(4) .
C3 C4 1.378(3) .
C3 H3 0.9300 .
C4 C5 1.380(3) .
C4 H4 0.9300 .
C5 C6 1.505(3) .
C6 O1 1.224(3) .
C6 N2 1.337(3) .
C7 N2 1.457(3) .
C7 C8 1.516(3) .
C7 C7 1.540(5) 3_657
C7 H7 0.93(2) .
C8 C13 1.378(3) .
C8 C9 1.390(4) .
C9 C10 1.385(4) .
C9 H9 0.9300 .
C10 C11 1.372(5) .
C10 H10 0.9300 .
C11 C12 1.366(5) .
C11 H11 0.9300 .
C12 C13 1.392(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 S1B 1.644(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 S1A 1.735(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
N2 H2B 0.8600 .
O2 S1B 1.502(4) .
O2 S1A 1.523(2) .
S1A S1B 1.237(4) .
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
C5 C1 C2 N1 -1.1(4) .
N1 C3 C4 C5 -1.1(4) .
C3 C4 C5 C1 0.2(4) .
C3 C4 C5 C6 -176.7(2) .
C2 C1 C5 C4 0.8(3) .
C2 C1 C5 C6 177.8(2) .
C4 C5 C6 O1 133.5(3) .
C1 C5 C6 O1 -43.4(3) .
C4 C5 C6 N2 -44.8(3) .
C1 C5 C6 N2 138.3(2) .
N2 C7 C8 C13 -118.1(2) .
C7 C7 C8 C13 119.7(3) 3_657
N2 C7 C8 C9 61.2(3) .
C7 C7 C8 C9 -61.0(3) 3_657
C13 C8 C9 C10 0.3(4) .
C7 C8 C9 C10 -179.0(3) .
C8 C9 C10 C11 -0.3(5) .
C9 C10 C11 C12 0.3(6) .
C10 C11 C12 C13 -0.2(6) .
C9 C8 C13 C12 -0.3(4) .
C7 C8 C13 C12 179.1(3) .
C11 C12 C13 C8 0.2(5) .
C1 C2 N1 C3 0.2(4) .
C4 C3 N1 C2 0.9(4) .
O1 C6 N2 C7 -4.7(4) .
C5 C6 N2 C7 173.58(19) .
C8 C7 N2 C6 102.8(2) .
C7 C7 N2 C6 -132.3(3) 3_657
S1B O2 S1A C15 55.6(3) .
C15 S1A S1B O2 -121.8(2) .
O2 S1A S1B C14 -123.8(2) .
C15 S1A S1B C14 114.4(2) .
S1A O2 S1B C14 59.2(3) .
