#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501901.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_4501901
loop_
_publ_author_name
'Kim, Hyun Jee'
'Lindoy, Leonard F.'
'Lee, Shim Sung'
_publ_section_title
;
 Networking of Tribenzo-O2S2-Macrocycles with Mercury Thiocyanate: Effect
 of Macrocyclic Isomers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3850
_journal_paper_doi               10.1021/cg100687v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C29 H26 Hg2 N4 O2 S6'
_chemical_formula_weight         1056.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                103.71(2)
_cell_angle_beta                 89.77(2)
_cell_angle_gamma                114.574(18)
_cell_formula_units_Z            2
_cell_length_a                   11.207(5)
_cell_length_b                   11.897(5)
_cell_length_c                   14.134(6)
_cell_measurement_reflns_used    8147
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.42
_cell_volume                     1655.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28662
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    9.676
_exptl_absorpt_correction_T_max  0.2748
_exptl_absorpt_correction_T_min  0.1725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.644
_refine_diff_density_min         -2.652
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0365
_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)+(0.0392P)²+2.7350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                6813
_reflns_number_total             7939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100687v_si_002.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1655.4(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Hg1 Hg 0.058832(19) 0.449616(16) 0.767287(13) 0.02432(7) Uani 1 1 d .
Hg2 Hg 1.041605(19) 0.950354(16) 0.767074(14) 0.02673(7) Uani 1 1 d .
S1 S 0.78434(12) 0.87335(10) 0.74877(9) 0.0237(2) Uani 1 1 d .
S2 S 0.30801(11) 0.50872(10) 0.76333(8) 0.0203(2) Uani 1 1 d .
S3 S 1.10194(15) 0.92231(12) 0.92174(9) 0.0323(3) Uani 1 1 d .
S4 S 1.12695(18) 1.03602(15) 0.62788(12) 0.0449(4) Uani 1 1 d .
S5 S -0.01939(17) 0.36551(13) 0.90771(10) 0.0354(3) Uani 1 1 d .
S6 S 0.97061(15) 0.46135(11) 0.61516(9) 0.0307(3) Uani 1 1 d .
O1 O 0.5218(3) 0.6311(3) 0.9398(2) 0.0231(7) Uani 1 1 d .
O2 O 0.5538(3) 0.9017(3) 0.8765(2) 0.0255(7) Uani 1 1 d .
N1 N 1.1018(5) 0.6795(4) 0.8661(3) 0.0300(10) Uani 1 1 d .
N2 N 1.0115(6) 1.2064(5) 0.6431(4) 0.0385(12) Uani 1 1 d .
N3 N 0.0694(5) 0.1735(4) 0.8795(3) 0.0290(10) Uani 1 1 d .
N4 N 0.9864(6) 0.7108(5) 0.6637(4) 0.0434(14) Uani 1 1 d .
C1 C 0.6087(5) 0.7594(4) 0.9912(3) 0.0244(10) Uani 1 1 d .
H1A H 0.6737 0.8007 0.9483 0.029 Uiso 1 1 calc R
H1B H 0.6570 0.7597 1.0498 0.029 Uiso 1 1 calc R
C2 C 0.5249(5) 0.8287(4) 1.0204(3) 0.0267(11) Uani 1 1 d .
H2A H 0.5810 0.9163 1.0605 0.032 Uiso 1 1 calc R
H2B H 0.4589 0.7843 1.0615 0.032 Uiso 1 1 calc R
C3 C 0.4542(5) 0.8371(4) 0.9336(3) 0.0234(10) Uani 1 1 d .
H3A H 0.3943 0.7504 0.8942 0.028 Uiso 1 1 calc R
H3B H 0.4013 0.8856 0.9559 0.028 Uiso 1 1 calc R
C4 C 0.5142(5) 0.9223(4) 0.7931(3) 0.0223(10) Uani 1 1 d .
C5 C 0.3859(5) 0.8824(5) 0.7577(4) 0.0275(10) Uani 1 1 d .
H5A H 0.3163 0.8332 0.7899 0.033 Uiso 1 1 calc R
C6 C 0.3574(6) 0.9133(5) 0.6757(4) 0.0343(12) Uani 1 1 d .
H6A H 0.2681 0.8835 0.6505 0.041 Uiso 1 1 calc R
C7 C 0.4572(6) 0.9870(5) 0.6295(4) 0.0386(13) Uani 1 1 d .
H7A H 0.4372 1.0130 0.5753 0.046 Uiso 1 1 calc R
C8 C 0.5859(6) 1.0226(5) 0.6627(4) 0.0326(12) Uani 1 1 d .
H8A H 0.6550 1.0711 0.6297 0.039 Uiso 1 1 calc R
C9 C 0.6170(5) 0.9886(4) 0.7444(3) 0.0244(10) Uani 1 1 d .
C10 C 0.7552(5) 1.0178(4) 0.7764(4) 0.0258(10) Uani 1 1 d .
H10A H 0.7741 1.0577 0.8478 0.031 Uiso 1 1 calc R
H10B H 0.8163 1.0799 0.7430 0.031 Uiso 1 1 calc R
C11 C 0.7484(5) 0.8141(4) 0.6166(3) 0.0269(10) Uani 1 1 d .
H11A H 0.7773 0.8879 0.5874 0.032 Uiso 1 1 calc R
H11B H 0.8002 0.7652 0.5919 0.032 Uiso 1 1 calc R
C12 C 0.6041(5) 0.7294(4) 0.5827(3) 0.0227(10) Uani 1 1 d .
C13 C 0.5338(5) 0.6295(4) 0.6239(3) 0.0212(9) Uani 1 1 d .
H13A H 0.5769 0.6156 0.6747 0.025 Uiso 1 1 calc R
C14 C 0.5409(6) 0.7473(4) 0.5080(3) 0.0280(11) Uani 1 1 d .
H14A H 0.5883 0.8147 0.4784 0.034 Uiso 1 1 calc R
C15 C 0.4095(6) 0.6687(5) 0.4755(4) 0.0321(11) Uani 1 1 d .
H15A H 0.3670 0.6823 0.4242 0.039 Uiso 1 1 calc R
C16 C 0.3400(5) 0.5701(5) 0.5180(3) 0.0269(10) Uani 1 1 d .
H16A H 0.2495 0.5163 0.4959 0.032 Uiso 1 1 calc R
C17 C 0.4018(5) 0.5494(4) 0.5925(3) 0.0209(9) Uani 1 1 d .
C18 C 0.3282(5) 0.4425(4) 0.6375(3) 0.0240(10) Uani 1 1 d .
H18A H 0.3775 0.3899 0.6364 0.029 Uiso 1 1 calc R
H18B H 0.2407 0.3871 0.5998 0.029 Uiso 1 1 calc R
C19 C 0.3394(5) 0.4070(4) 0.8285(3) 0.0222(9) Uani 1 1 d .
H19A H 0.3122 0.4220 0.8953 0.027 Uiso 1 1 calc R
H19B H 0.2860 0.3161 0.7940 0.027 Uiso 1 1 calc R
C20 C 0.4810(5) 0.4336(4) 0.8349(3) 0.0197(9) Uani 1 1 d .
C21 C 0.5257(5) 0.3455(4) 0.7863(3) 0.0269(10) Uani 1 1 d .
H21A H 0.4644 0.2645 0.7476 0.032 Uiso 1 1 calc R
C22 C 0.6578(6) 0.3739(5) 0.7936(4) 0.0334(12) Uani 1 1 d .
H22A H 0.6874 0.3122 0.7609 0.040 Uiso 1 1 calc R
C23 C 0.7476(5) 0.4924(5) 0.8485(4) 0.0324(11) Uani 1 1 d .
H23A H 0.8390 0.5123 0.8521 0.039 Uiso 1 1 calc R
C24 C 0.7060(5) 0.5820(4) 0.8981(4) 0.0258(10) Uani 1 1 d .
H24A H 0.7682 0.6633 0.9358 0.031 Uiso 1 1 calc R
C25 C 0.5747(5) 0.5527(4) 0.8922(3) 0.0189(9) Uani 1 1 d .
C26 C 1.1003(5) 0.7774(4) 0.8861(3) 0.0219(10) Uani 1 1 d .
C27 C 1.0568(5) 1.1357(4) 0.6375(4) 0.0256(11) Uani 1 1 d .
C28 C 0.0351(5) 0.2531(4) 0.8890(3) 0.0207(9) Uani 1 1 d .
C29 C 0.9819(6) 0.6100(5) 0.6468(4) 0.0293(11) 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'
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'
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
S6 Hg1 S5 139.35(6) 1_455 .
S6 Hg1 S2 109.35(5) 1_455 .
S5 Hg1 S2 110.17(5) . .
S6 Hg1 N1 96.01(11) 1_455 1_455
S5 Hg1 N1 91.34(10) . 1_455
S2 Hg1 N1 92.62(12) . 1_455
S3 Hg2 S4 144.64(6) . .
S3 Hg2 S1 107.54(5) . .
S4 Hg2 S1 107.60(6) . .
S3 Hg2 N3 82.38(11) . 1_665
S4 Hg2 N3 94.01(11) . 1_665
S1 Hg2 N3 89.59(11) . 1_665
S3 Hg2 N4 95.22(11) . .
S4 Hg2 N4 91.78(13) . .
S1 Hg2 N4 84.76(14) . .
N3 Hg2 N4 172.91(17) 1_665 .
C11 S1 C10 103.7(2) . .
C11 S1 Hg2 100.44(17) . .
C10 S1 Hg2 106.73(17) . .
C18 S2 C19 102.4(2) . .
C18 S2 Hg1 105.95(17) . .
C19 S2 Hg1 105.05(16) . .
C26 S3 Hg2 101.32(17) . .
C27 S4 Hg2 98.23(18) . .
C28 S5 Hg1 98.80(16) . .
C29 S6 Hg1 100.86(18) . 1_655
C25 O1 C1 118.7(4) . .
C4 O2 C3 118.2(4) . .
C26 N1 Hg1 160.4(4) . 1_655
C28 N3 Hg2 144.8(4) . 1_445
C29 N4 Hg2 158.2(4) . .
O1 C1 C2 106.7(4) . .
C1 C2 C3 112.7(4) . .
O2 C3 C2 106.9(4) . .
C5 C4 O2 125.0(4) . .
C5 C4 C9 120.7(5) . .
O2 C4 C9 114.2(5) . .
C4 C5 C6 120.1(5) . .
C5 C6 C7 120.6(5) . .
C8 C7 C6 119.2(5) . .
C7 C8 C9 121.0(5) . .
C4 C9 C8 118.1(5) . .
C4 C9 C10 120.4(4) . .
C8 C9 C10 121.5(5) . .
C9 C10 S1 111.7(3) . .
C12 C11 S1 113.7(3) . .
C14 C12 C13 118.7(5) . .
C14 C12 C11 120.7(4) . .
C13 C12 C11 120.6(4) . .
C12 C13 C17 121.4(4) . .
C12 C14 C15 120.9(4) . .
C14 C15 C16 119.9(5) . .
C15 C16 C17 120.2(5) . .
C16 C17 C13 118.9(4) . .
C16 C17 C18 120.6(4) . .
C13 C17 C18 120.5(4) . .
C17 C18 S2 108.9(3) . .
C20 C19 S2 111.1(3) . .
C21 C20 C25 118.2(5) . .
C21 C20 C19 122.3(4) . .
C25 C20 C19 119.5(4) . .
C22 C21 C20 120.7(5) . .
C21 C22 C23 119.9(5) . .
C24 C23 C22 120.8(5) . .
C25 C24 C23 119.2(4) . .
O1 C25 C24 124.6(4) . .
O1 C25 C20 114.2(4) . .
C24 C25 C20 121.2(4) . .
N1 C26 S3 176.8(5) . .
N2 C27 S4 178.1(5) . .
N3 C28 S5 176.8(4) . .
N4 C29 S6 176.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S6 2.4279(15) 1_455
Hg1 S5 2.4304(15) .
Hg1 S2 2.5847(17) .
Hg1 N1 2.600(4) 1_455
Hg2 S3 2.4273(16) .
Hg2 S4 2.4389(16) .
Hg2 S1 2.6298(18) .
Hg2 N3 2.643(5) 1_665
Hg2 N4 2.684(5) .
S1 C11 1.815(5) .
S1 C10 1.833(5) .
S2 C18 1.821(4) .
S2 C19 1.823(5) .
S3 C26 1.669(5) .
S4 C27 1.656(5) .
S5 C28 1.656(5) .
S6 C29 1.668(5) .
S6 Hg1 2.4279(15) 1_655
O1 C25 1.353(5) .
O1 C1 1.432(5) .
O2 C4 1.369(6) .
O2 C3 1.436(5) .
N1 C26 1.140(6) .
N1 Hg1 2.600(4) 1_655
N2 C27 1.137(7) .
N3 C28 1.142(7) .
N3 Hg2 2.643(5) 1_445
N4 C29 1.145(7) .
C1 C2 1.488(7) .
C2 C3 1.508(7) .
C4 C5 1.368(7) .
C4 C9 1.385(7) .
C5 C6 1.372(7) .
C6 C7 1.376(8) .
C7 C8 1.372(8) .
C8 C9 1.400(7) .
C9 C10 1.487(7) .
C11 C12 1.511(7) .
C12 C14 1.379(7) .
C12 C13 1.384(6) .
C13 C17 1.388(6) .
C14 C15 1.382(8) .
C15 C16 1.383(7) .
C16 C17 1.385(7) .
C17 C18 1.487(6) .
C19 C20 1.482(7) .
C20 C21 1.384(7) .
C20 C25 1.411(6) .
C21 C22 1.373(8) .
C22 C23 1.382(8) .
C23 C24 1.380(7) .
C24 C25 1.362(7) .
