#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505587.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_4505587
loop_
_publ_author_name
'Carnes, Matthew E.'
'Lindquist, Nathan R.'
'Zakharov, Lev N.'
'Johnson, Darren W.'
_publ_section_title
;
 Counterion and Steric Effects in Self-Assembled HgX2--Thioether
 Coordination Polymers
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1579
_journal_paper_doi               10.1021/cg201625c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C10 H14 Hg I2 S2'
_chemical_formula_weight         652.72
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.910(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1348(19)
_cell_length_b                   4.6393(5)
_cell_length_c                   18.2534(19)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.24
_cell_volume                     1527.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15759
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    14.362
_exptl_absorpt_correction_T_max  0.6725
_exptl_absorpt_correction_T_min  0.3010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            needles
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0293
_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)+(0.0415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                2996
_reflns_number_total             3311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201625c_si_003.cif
_cod_data_source_block           dwj55
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4505587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Hg1 Hg 0.2500 1.29957(6) 0.7500 0.02309(9) Uani 1 2 d S
I1 I 0.30866(2) 1.57708(8) 0.638207(19) 0.03051(11) Uani 1 1 d .
S1 S 0.13878(7) 0.9942(3) 0.68512(7) 0.0241(3) Uani 1 1 d .
C1 C 0.1263(3) 1.1931(12) 0.5979(3) 0.0275(12) Uani 1 1 d .
H1A H 0.1201 1.4004 0.6085 0.033 Uiso 1 1 calc R
H1B H 0.1716 1.1721 0.5724 0.033 Uiso 1 1 calc R
C2 C 0.0610(3) 1.0914(12) 0.5480(3) 0.0248(11) Uani 1 1 d .
C3 C 0.0684(3) 0.8748(11) 0.4961(3) 0.0256(12) Uani 1 1 d .
H3A H 0.1155 0.7881 0.4930 0.031 Uiso 1 1 calc R
C4 C -0.0085(3) 1.2142(12) 0.5506(3) 0.0265(12) Uani 1 1 d .
H4A H -0.0147 1.3626 0.5853 0.032 Uiso 1 1 calc R
C5 C 0.0604(3) 1.1222(14) 0.7293(3) 0.0349(14) Uani 1 1 d .
H5A H 0.0155 1.0210 0.7088 0.052 Uiso 1 1 calc R
H5B H 0.0542 1.3297 0.7207 0.052 Uiso 1 1 calc R
H5C H 0.0689 1.0855 0.7824 0.052 Uiso 1 1 calc R
Hg1' Hg 0.2500 0.66792(6) 0.2500 0.02364(9) Uani 1 2 d S
I1' I 0.13752(2) 0.39631(8) 0.31072(2) 0.02764(10) Uani 1 1 d .
S1' S 0.31708(7) 0.9892(3) 0.35788(7) 0.0222(3) Uani 1 1 d .
C1' C 0.4045(3) 0.7910(12) 0.3737(3) 0.0259(12) Uani 1 1 d .
H1'A H 0.3936 0.5848 0.3817 0.031 Uiso 1 1 calc R
H1'B H 0.4312 0.8051 0.3292 0.031 Uiso 1 1 calc R
C2' C 0.4538(3) 0.9022(11) 0.4390(3) 0.0216(11) Uani 1 1 d .
C3' C 0.5043(3) 1.1205(11) 0.4320(3) 0.0251(11) Uani 1 1 d .
H3'A H 0.5075 1.2045 0.3850 0.030 Uiso 1 1 calc R
C4' C 0.4501(3) 0.7809(11) 0.5086(3) 0.0245(11) Uani 1 1 d .
H4'A H 0.4159 0.6300 0.5149 0.029 Uiso 1 1 calc R
C5' C 0.2723(3) 0.8843(14) 0.4373(3) 0.0352(14) Uani 1 1 d .
H5'A H 0.2937 0.9930 0.4804 0.053 Uiso 1 1 calc R
H5'B H 0.2798 0.6775 0.4463 0.053 Uiso 1 1 calc R
H5'C H 0.2191 0.9251 0.4285 0.053 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
S1 Hg1 S1 115.18(6) . 2_556
S1 Hg1 I1 104.51(3) . 2_556
S1 Hg1 I1 104.88(3) 2_556 2_556
S1 Hg1 I1 104.88(3) . .
S1 Hg1 I1 104.51(3) 2_556 .
I1 Hg1 I1 123.51(2) 2_556 .
C5 S1 C1 101.0(3) . .
C5 S1 Hg1 102.9(2) . .
C1 S1 Hg1 98.00(18) . .
C2 C1 S1 112.9(4) . .
C2 C1 H1A 109.0 . .
S1 C1 H1A 109.0 . .
C2 C1 H1B 109.0 . .
S1 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C4 C2 C3 118.0(5) . .
C4 C2 C1 121.0(5) . .
C3 C2 C1 121.0(5) . .
C4 C3 C2 120.7(5) 3_576 .
C4 C3 H3A 119.6 3_576 .
C2 C3 H3A 119.6 . .
C3 C4 C2 121.3(5) 3_576 .
C3 C4 H4A 119.4 3_576 .
C2 C4 H4A 119.4 . .
S1 C5 H5A 109.5 . .
S1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
S1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
S1' Hg1' S1' 111.90(6) . 2
S1' Hg1' I1' 104.79(3) . 2
S1' Hg1' I1' 105.19(3) 2 2
S1' Hg1' I1' 105.19(3) . .
S1' Hg1' I1' 104.79(3) 2 .
I1' Hg1' I1' 124.98(2) 2 .
C5' S1' C1' 101.1(3) . .
C5' S1' Hg1' 103.6(2) . .
C1' S1' Hg1' 99.10(17) . .
C2' C1' S1' 112.8(4) . .
C2' C1' H1'A 109.0 . .
S1' C1' H1'A 109.0 . .
C2' C1' H1'B 109.0 . .
S1' C1' H1'B 109.0 . .
H1'A C1' H1'B 107.8 . .
C3' C2' C4' 118.3(5) . .
C3' C2' C1' 121.6(5) . .
C4' C2' C1' 120.1(5) . .
C4' C3' C2' 121.5(5) 3_676 .
C4' C3' H3'A 119.2 3_676 .
C2' C3' H3'A 119.2 . .
C3' C4' C2' 120.1(5) 3_676 .
C3' C4' H4'A 119.9 3_676 .
C2' C4' H4'A 119.9 . .
S1' C5' H5'A 109.5 . .
S1' C5' H5'B 109.5 . .
H5'A C5' H5'B 109.5 . .
S1' C5' H5'C 109.5 . .
H5'A C5' H5'C 109.5 . .
H5'B C5' H5'C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S1 2.6431(13) .
Hg1 S1 2.6431(13) 2_556
Hg1 I1 2.7203(4) 2_556
Hg1 I1 2.7203(4) .
S1 C5 1.806(6) .
S1 C1 1.833(5) .
C1 C2 1.494(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C4 1.388(8) .
C2 C3 1.398(7) .
C3 C4 1.374(8) 3_576
C3 H3A 0.9500 .
C4 C3 1.374(8) 3_576
C4 H4A 0.9500 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
Hg1' S1' 2.6619(13) .
Hg1' S1' 2.6619(13) 2
Hg1' I1' 2.7281(4) 2
Hg1' I1' 2.7281(4) .
S1' C5' 1.800(5) .
S1' C1' 1.830(6) .
C1' C2' 1.506(7) .
C1' H1'A 0.9900 .
C1' H1'B 0.9900 .
C2' C3' 1.380(7) .
C2' C4' 1.397(7) .
C3' C4' 1.372(7) 3_676
C3' H3'A 0.9500 .
C4' C3' 1.372(7) 3_676
C4' H4'A 0.9500 .
C5' H5'A 0.9800 .
C5' H5'B 0.9800 .
C5' H5'C 0.9800 .
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_4
S1 Hg1 S1 C5 123.0(2) 2_556 .
I1 Hg1 S1 C5 8.5(2) 2_556 .
I1 Hg1 S1 C5 -122.7(2) . .
S1 Hg1 S1 C1 -133.7(2) 2_556 .
I1 Hg1 S1 C1 111.8(2) 2_556 .
I1 Hg1 S1 C1 -19.4(2) . .
C5 S1 C1 C2 -70.0(5) . .
Hg1 S1 C1 C2 -174.9(4) . .
S1 C1 C2 C4 90.5(6) . .
S1 C1 C2 C3 -91.1(6) . .
C4 C2 C3 C4 -0.4(9) . 3_576
C1 C2 C3 C4 -178.8(5) . 3_576
C3 C2 C4 C3 0.4(9) . 3_576
C1 C2 C4 C3 178.8(5) . 3_576
S1' Hg1' S1' C5' 119.9(2) 2 .
I1' Hg1' S1' C5' -126.6(2) 2 .
I1' Hg1' S1' C5' 6.7(2) . .
S1' Hg1' S1' C1' -136.3(2) 2 .
I1' Hg1' S1' C1' -22.8(2) 2 .
I1' Hg1' S1' C1' 110.53(19) . .
C5' S1' C1' C2' -68.0(5) . .
Hg1' S1' C1' C2' -173.9(4) . .
S1' C1' C2' C3' -89.0(6) . .
S1' C1' C2' C4' 92.1(6) . .
C4' C2' C3' C4' -0.2(9) . 3_676
C1' C2' C3' C4' -179.1(5) . 3_676
C3' C2' C4' C3' 0.2(9) . 3_676
C1' C2' C4' C3' 179.1(5) . 3_676
