#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505585.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_4505585
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            'C16 H26 Cl4 Hg2 S2'
_chemical_formula_weight         825.47
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6603(14)
_cell_length_b                   10.6821(15)
_cell_length_c                   11.9029(17)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.36
_cell_volume                     1153.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12587
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    13.935
_exptl_absorpt_correction_T_max  0.4019
_exptl_absorpt_correction_T_min  0.1224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.535
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0195
_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)+(0.0162P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                2338
_reflns_number_total             2519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201625c_si_001.cif
_cod_data_source_block           dwj53
_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(1)/n
_cod_database_code               4505585
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
Hg1 Hg 0.492651(15) 0.485709(12) 0.157463(11) 0.02550(6) Uani 1 1 d
Cl1 Cl 0.69371(9) 0.46429(8) 0.05953(7) 0.02251(17) Uani 1 1 d
Cl2 Cl 0.51616(10) 0.66959(7) 0.27498(7) 0.02846(19) Uani 1 1 d
S1 S 0.44274(8) 0.26868(7) 0.20433(7) 0.01811(16) Uani 1 1 d
C1 C 0.6011(4) 0.1784(3) 0.1949(3) 0.0205(7) Uani 1 1 d
C2 C 0.5500(3) 0.0854(3) 0.0943(3) 0.0179(6) Uani 1 1 d
C3 C 0.5176(4) -0.0365(3) 0.1157(3) 0.0234(7) Uani 1 1 d
C4 C 0.5322(4) 0.1217(3) -0.0223(3) 0.0238(7) Uani 1 1 d
C5 C 0.4692(3) 0.2770(3) 0.3669(3) 0.0207(7) Uani 1 1 d
C6 C 0.4438(5) 0.1454(4) 0.4055(4) 0.0364(9) Uani 1 1 d
C7 C 0.6212(4) 0.3268(4) 0.4393(3) 0.0294(8) Uani 1 1 d
C8 C 0.3478(4) 0.3650(4) 0.3734(4) 0.0296(8) Uani 1 1 d
H1A H 0.669(3) 0.239(3) 0.182(2) 0.011(7) Uiso 1 1 d
H1B H 0.640(3) 0.138(3) 0.268(3) 0.020(9) Uiso 1 1 d
H3 H 0.527(4) -0.063(3) 0.195(3) 0.026(9) Uiso 1 1 d
H4 H 0.556(3) 0.201(3) -0.034(3) 0.021(8) Uiso 1 1 d
H6A H 0.438(5) 0.146(4) 0.484(4) 0.057(13) Uiso 1 1 d
H6B H 0.345(4) 0.111(4) 0.347(3) 0.043(11) Uiso 1 1 d
H6C H 0.520(4) 0.095(4) 0.399(3) 0.032(10) Uiso 1 1 d
H7A H 0.628(4) 0.331(3) 0.528(3) 0.034(10) Uiso 1 1 d
H7B H 0.696(4) 0.274(3) 0.427(3) 0.032(10) Uiso 1 1 d
H7C H 0.642(4) 0.406(4) 0.412(3) 0.030(10) Uiso 1 1 d
H8A H 0.253(4) 0.332(4) 0.327(3) 0.044(12) Uiso 1 1 d
H8B H 0.367(4) 0.455(4) 0.348(3) 0.031(10) Uiso 1 1 d
H8C H 0.346(4) 0.371(3) 0.451(3) 0.033(10) Uiso 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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl2 Hg1 S1 129.00(3) . .
Cl2 Hg1 Cl1 113.71(3) . .
S1 Hg1 Cl1 104.65(3) . .
Cl2 Hg1 Cl1 107.64(3) . 3_665
S1 Hg1 Cl1 106.84(2) . 3_665
Cl1 Hg1 Cl1 86.71(3) . 3_665
Hg1 Cl1 Hg1 93.29(3) . 3_665
C1 S1 C5 105.49(14) . .
C1 S1 Hg1 104.28(11) . .
C5 S1 Hg1 102.80(10) . .
C2 C1 S1 110.0(2) . .
C2 C1 H1A 112.1(17) . .
S1 C1 H1A 106.1(17) . .
C2 C1 H1B 111(2) . .
S1 C1 H1B 105(2) . .
H1A C1 H1B 112(3) . .
C3 C2 C4 119.2(3) . .
C3 C2 C1 120.6(3) . .
C4 C2 C1 120.2(3) . .
C2 C3 C4 120.5(3) . 3_655
C2 C3 H3 121(2) . .
C4 C3 H3 119(2) 3_655 .
C3 C4 C2 120.3(3) 3_655 .
C3 C4 H4 122(2) 3_655 .
C2 C4 H4 118(2) . .
C7 C5 C8 111.4(3) . .
C7 C5 C6 112.1(3) . .
C8 C5 C6 110.3(3) . .
C7 C5 S1 111.5(2) . .
C8 C5 S1 104.4(2) . .
C6 C5 S1 106.8(3) . .
C5 C6 H6A 111(3) . .
C5 C6 H6B 110(2) . .
H6A C6 H6B 108(3) . .
C5 C6 H6C 107(2) . .
H6A C6 H6C 113(4) . .
H6B C6 H6C 108(3) . .
C5 C7 H7A 108(2) . .
C5 C7 H7B 110(2) . .
H7A C7 H7B 113(3) . .
C5 C7 H7C 113.0(19) . .
H7A C7 H7C 111(3) . .
H7B C7 H7C 102(3) . .
C5 C8 H8A 110(2) . .
C5 C8 H8B 110(2) . .
H8A C8 H8B 113(3) . .
C5 C8 H8C 112(2) . .
H8A C8 H8C 105(3) . .
H8B C8 H8C 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl2 2.3767(8) .
Hg1 S1 2.4704(8) .
Hg1 Cl1 2.5959(9) .
Hg1 Cl1 2.6465(8) 3_665
Cl1 Hg1 2.6465(8) 3_665
S1 C1 1.845(3) .
S1 C5 1.864(3) .
C1 C2 1.503(4) .
C1 H1A 0.97(3) .
C1 H1B 0.93(3) .
C2 C3 1.383(4) .
C2 C4 1.394(4) .
C3 C4 1.389(5) 3_655
C3 H3 0.96(4) .
C4 C3 1.389(5) 3_655
C4 H4 0.91(3) .
C5 C7 1.521(5) .
C5 C8 1.526(5) .
C5 C6 1.525(5) .
C6 H6A 0.95(4) .
C6 H6B 1.04(4) .
C6 H6C 0.93(4) .
C7 H7A 1.03(4) .
C7 H7B 0.96(4) .
C7 H7C 0.95(4) .
C8 H8A 0.96(4) .
C8 H8B 1.04(4) .
C8 H8C 0.93(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
_geom_torsion_site_symmetry_4
Cl2 Hg1 Cl1 Hg1 -107.84(3) . 3_665
S1 Hg1 Cl1 Hg1 106.55(3) . 3_665
Cl1 Hg1 Cl1 Hg1 0.0 3_665 3_665
Cl2 Hg1 S1 C1 -122.02(11) . .
Cl1 Hg1 S1 C1 16.27(11) . .
Cl1 Hg1 S1 C1 107.25(11) 3_665 .
Cl2 Hg1 S1 C5 -12.11(11) . .
Cl1 Hg1 S1 C5 126.17(10) . .
Cl1 Hg1 S1 C5 -142.84(10) 3_665 .
C5 S1 C1 C2 136.5(2) . .
Hg1 S1 C1 C2 -115.5(2) . .
S1 C1 C2 C3 -94.4(3) . .
S1 C1 C2 C4 84.5(3) . .
C4 C2 C3 C4 0.0(6) . 3_655
C1 C2 C3 C4 178.9(3) . 3_655
C3 C2 C4 C3 0.0(5) . 3_655
C1 C2 C4 C3 -178.9(3) . 3_655
C1 S1 C5 C7 52.9(3) . .
Hg1 S1 C5 C7 -56.0(2) . .
C1 S1 C5 C8 173.4(2) . .
Hg1 S1 C5 C8 64.4(2) . .
C1 S1 C5 C6 -69.8(3) . .
Hg1 S1 C5 C6 -178.8(2) . .
