#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117675.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_7117675
loop_
_publ_author_name
'Hui Xue'
'Feilong Jiang'
'Qihui Chen'
'Daqiang Yuan'
'Jiandong Pang'
'Guangxun Lv'
'Xiuyan Wan'
'Linfeng Liang'
'Maochun Hong'
_publ_section_title
;
 Conformation driven in situ interlock: from discrete metallocycles to
 infinite polycatenanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              13706
_journal_paper_doi               10.1039/C5cc04854K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C18 H12 Hg I2 N2 S2'
_chemical_formula_weight         774.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.642(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.4973(8)
_cell_length_b                   10.4756(3)
_cell_length_c                   14.4782(4)
_cell_measurement_reflns_used    3985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0950
_cell_measurement_theta_min      4.5250
_cell_volume                     4005.6(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7737
_diffrn_reflns_theta_full        73.46
_diffrn_reflns_theta_max         73.46
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    39.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.055
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3342
_reflns_number_total             3904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04854k2.cif
_cod_data_source_block           f:\\exp818~1\olex2_~1\exp_8184
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.591053(12) 0.70141(3) 0.90520(2) 0.01869(13) Uani 1 1 d . . .
I1 I 0.52949(2) 0.90005(5) 0.90400(4) 0.02058(15) Uani 1 1 d . . .
I2 I 0.67576(2) 0.61182(6) 0.99057(4) 0.02838(17) Uani 1 1 d . . .
S2 S 0.42907(8) 0.18273(19) 0.82321(14) 0.0201(4) Uani 1 1 d . . .
S1 S 0.31757(8) 0.2278(2) 0.53102(14) 0.0216(4) Uani 1 1 d . . .
N2 N 0.5327(2) 0.5219(7) 0.8931(4) 0.0164(14) Uani 1 1 d . . .
N1 N 0.3796(3) 0.2810(7) 0.2498(4) 0.0180(14) Uani 1 1 d . . .
C14 C 0.4659(3) 0.3171(8) 0.8501(5) 0.0151(16) Uani 1 1 d . . .
C12 C 0.3847(3) 0.1738(9) 0.3971(5) 0.0193(17) Uani 1 1 d . . .
H12 H 0.4017 0.1134 0.4376 0.023 Uiso 1 1 calc R . .
C8 C 0.3437(3) 0.2436(8) 0.4248(5) 0.0173(16) Uani 1 1 d . . .
C10 C 0.3405(3) 0.3468(9) 0.2763(6) 0.0215(17) Uani 1 1 d . . .
H10 H 0.3249 0.4073 0.2342 0.026 Uiso 1 1 calc R . .
C6 C 0.3335(3) 0.1319(8) 0.7571(5) 0.0156(15) Uani 1 1 d . . .
C11 C 0.4002(3) 0.1947(8) 0.3094(5) 0.0178(16) Uani 1 1 d . . .
H11 H 0.4273 0.1444 0.2902 0.021 Uiso 1 1 calc R . .
C15 C 0.4502(3) 0.4446(8) 0.8372(6) 0.0196(17) Uani 1 1 d . . .
H5 H 0.4164 0.4638 0.8147 0.023 Uiso 1 1 calc R . .
C16 C 0.4847(3) 0.5417(8) 0.8575(6) 0.0181(16) Uani 1 1 d . . .
H6 H 0.4740 0.6271 0.8458 0.022 Uiso 1 1 calc R . .
C4 C 0.2961(3) -0.0411(8) 0.6647(6) 0.0223(18) Uani 1 1 d . . .
H4 H 0.2927 -0.0877 0.6082 0.027 Uiso 1 1 calc R . .
C9 C 0.3211(3) 0.3326(8) 0.3616(6) 0.0192(17) Uani 1 1 d . . .
H9 H 0.2929 0.3821 0.3773 0.023 Uiso 1 1 calc R . .
C18 C 0.5469(3) 0.4016(8) 0.9096(5) 0.0180(17) Uani 1 1 d . . .
H8 H 0.5803 0.3861 0.9359 0.022 Uiso 1 1 calc R . .
C7 C 0.3549(3) 0.1019(8) 0.5900(6) 0.0190(17) Uani 1 1 d . . .
C13 C 0.3688(3) 0.2440(8) 0.7729(5) 0.0171(16) Uani 1 1 d . . .
C3 C 0.2689(3) -0.0792(9) 0.7386(7) 0.027(2) Uani 1 1 d . . .
H3 H 0.2469 -0.1509 0.7322 0.032 Uiso 1 1 calc R . .
C5 C 0.3281(3) 0.0640(8) 0.6729(5) 0.0176(16) Uani 1 1 d . . .
C2 C 0.2740(3) -0.0125(10) 0.8207(6) 0.028(2) Uani 1 1 d . . .
H2 H 0.2557 -0.0392 0.8711 0.034 Uiso 1 1 calc R . .
C17 C 0.5156(3) 0.2983(8) 0.8905(5) 0.0183(16) Uani 1 1 d . . .
H7 H 0.5274 0.2144 0.9045 0.022 Uiso 1 1 calc R . .
C1 C 0.3054(3) 0.0930(9) 0.8308(6) 0.025(2) Uani 1 1 d . . .
H1 H 0.3080 0.1392 0.8875 0.030 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
N2 Hg1 N1 103.9(2) . 5_666
N2 Hg1 I1 102.70(16) . .
N1 Hg1 I1 100.18(17) 5_666 .
N2 Hg1 I2 105.65(15) . .
N1 Hg1 I2 97.76(17) 5_666 .
I1 Hg1 I2 141.47(2) . .
C14 S2 C13 105.2(4) . .
C8 S1 C7 104.1(4) . .
C18 N2 C16 117.2(7) . .
C18 N2 Hg1 123.4(5) . .
C16 N2 Hg1 118.9(6) . .
C10 N1 C11 117.0(7) . .
C10 N1 Hg1 122.7(5) . 5_666
C11 N1 Hg1 120.1(6) . 5_666
C15 C14 C17 116.3(8) . .
C15 C14 S2 125.8(6) . .
C17 C14 S2 117.9(6) . .
C11 C12 C8 118.4(8) . .
C12 C8 C9 117.6(7) . .
C12 C8 S1 125.3(6) . .
C9 C8 S1 117.2(6) . .
N1 C10 C9 123.9(8) . .
C5 C6 C1 119.1(8) . .
C5 C6 C13 122.9(7) . .
C1 C6 C13 118.0(8) . .
N1 C11 C12 124.4(8) . .
C16 C15 C14 119.2(8) . .
N2 C16 C15 123.7(8) . .
C5 C4 C3 120.8(8) . .
C10 C9 C8 118.8(8) . .
N2 C18 C17 123.4(7) . .
C5 C7 S1 107.1(6) . .
C6 C13 S2 107.4(6) . .
C2 C3 C4 119.7(9) . .
C4 C5 C6 119.5(8) . .
C4 C5 C7 117.9(8) . .
C6 C5 C7 122.6(8) . .
C3 C2 C1 120.9(8) . .
C18 C17 C14 120.0(8) . .
C2 C1 C6 120.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N2 2.432(7) .
Hg1 N1 2.441(7) 5_666
Hg1 I1 2.6433(6) .
Hg1 I2 2.6454(7) .
S2 C14 1.738(9) .
S2 C13 1.817(8) .
S1 C8 1.745(8) .
S1 C7 1.819(8) .
N2 C18 1.331(11) .
N2 C16 1.349(10) .
N1 C10 1.327(12) .
N1 C11 1.335(11) .
N1 Hg1 2.441(7) 5_666
C14 C15 1.407(12) .
C14 C17 1.410(11) .
C12 C11 1.384(11) .
C12 C8 1.396(12) .
C8 C9 1.406(12) .
C10 C9 1.385(12) .
C6 C5 1.409(12) .
C6 C1 1.411(12) .
C6 C13 1.507(11) .
C15 C16 1.382(12) .
C4 C5 1.389(12) .
C4 C3 1.396(13) .
C18 C17 1.378(12) .
C7 C5 1.495(11) .
C3 C2 1.376(15) .
C2 C1 1.384(14) .
