#------------------------------------------------------------------------------
#$Date: 2015-09-15 09:17:34 +0300 (Tue, 15 Sep 2015) $
#$Revision: 156319 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/21/7222133.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_7222133
loop_
_publ_author_name
'Hou, yong'
'Masoomi, Mohammad Yaser'
'Bagheri, Minoo'
'Morsali, Ali'
'Joo, Sang Woo'
_publ_section_title
;
 Two reversible transformable mercury(II) coordination polymers as
 efficient adsorbents for removal of dibenzothiophene
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12686J
_journal_year                    2015
_chemical_formula_moiety         'C22 H12 Hg3 N10 S6'
_chemical_formula_sum            'C22 H12 Hg3 N10 S6'
_chemical_formula_weight         1210.55
_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           SHELXL-97
_audit_update_record
;
2014-06-05 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                105.335(4)
_cell_angle_beta                 110.148(4)
_cell_angle_gamma                95.645(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6771(13)
_cell_length_b                   11.7810(14)
_cell_length_c                   13.604(2)
_cell_measurement_reflns_used    571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1515.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       '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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24644
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    15.610
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.227
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00147(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0184P)²+0.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                7069
_reflns_number_total             8057
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5ra12686j2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7222133
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 -1.270526(16) -0.876747(13) -0.916669(13) 0.02018(5) Uani 1 1 d .
S1 S -1.19849(12) -0.83837(9) -1.05682(10) 0.0254(2) Uani 1 1 d .
C1 C -1.2284(4) -0.6994(4) -1.0468(3) 0.0207(8) Uani 1 1 d .
N1 N -1.2463(4) -0.6038(3) -1.0430(3) 0.0281(8) Uani 1 1 d .
Hg2 Hg -1.299674(17) -0.405261(13) -0.968391(14) 0.02127(5) Uani 1 1 d .
S2 S -1.39767(11) -0.44724(9) -0.84278(9) 0.0205(2) Uani 1 1 d .
N2 N -1.3006(5) -0.6599(3) -0.8284(3) 0.0307(9) Uani 1 1 d .
C2 C -1.3401(4) -0.5739(4) -0.8354(3) 0.0203(8) Uani 1 1 d .
Hg3 Hg -0.499982(16) -0.744884(13) -0.483862(13) 0.01962(5) Uani 1 1 d .
S3 S -1.41225(12) -0.95042(9) -0.83343(10) 0.0268(2) Uani 1 1 d .
N3 N -1.4337(4) -1.2016(3) -0.9164(3) 0.0279(8) Uani 1 1 d .
C3 C -1.4222(4) -1.0997(4) -0.8839(3) 0.0194(8) Uani 1 1 d .
C4 C -1.2100(4) -0.1794(4) -1.0293(4) 0.0218(9) Uani 1 1 d .
N4 N -1.1731(4) -0.0774(3) -0.9832(3) 0.0264(8) Uani 1 1 d .
S4 S -1.26184(13) -0.32604(9) -1.10408(10) 0.0286(3) Uani 1 1 d .
S5 S -0.54835(12) -0.80897(10) -0.34441(10) 0.0251(2) Uani 1 1 d .
N5 N -0.4463(4) -1.0226(3) -0.3713(3) 0.0282(8) Uani 1 1 d .
C5 C -0.4872(4) -0.9349(4) -0.3616(3) 0.0209(8) Uani 1 1 d .
S6 S -0.43555(11) -0.69968(9) -0.62533(10) 0.0229(2) Uani 1 1 d .
N6 N -0.5273(4) -0.4825(3) -0.6273(3) 0.0264(8) Uani 1 1 d .
C6 C -0.4900(4) -0.5711(4) -0.6241(4) 0.0215(9) Uani 1 1 d .
C7 C -0.9954(4) -0.7504(3) -0.6530(3) 0.0189(8) Uani 1 1 d .
C9 C -0.9341(4) -0.8526(4) -0.7908(4) 0.0223(9) Uani 1 1 d .
H9A H -0.9563 -0.8991 -0.8655 0.027 Uiso 1 1 calc R
N9 N -1.0317(4) -0.8162(3) -0.7616(3) 0.0203(7) Uani 1 1 d .
C10 C -0.7966(4) -0.8256(4) -0.7154(4) 0.0237(9) Uani 1 1 d .
H10A H -0.7302 -0.8559 -0.7407 0.028 Uiso 1 1 calc R
N11 N -0.7584(3) -0.7603(3) -0.6121(3) 0.0215(7) Uani 1 1 d .
C12 C -0.8569(4) -0.7208(3) -0.5775(4) 0.0206(8) Uani 1 1 d .
C13 C -0.8228(4) -0.6528(3) -0.4665(3) 0.0219(8) Uani 1 1 d .
H13A H -0.7303 -0.6320 -0.4160 0.026 Uiso 1 1 calc R
C14 C -0.9210(4) -0.6167(4) -0.4307(4) 0.0236(9) Uani 1 1 d .
H14A H -0.8971 -0.5721 -0.3553 0.028 Uiso 1 1 calc R
C15 C -1.0586(4) -0.6452(4) -0.5055(4) 0.0220(8) Uani 1 1 d .
H15A H -1.1263 -0.6181 -0.4801 0.026 Uiso 1 1 calc R
C16 C -1.0954(4) -0.7112(4) -0.6140(4) 0.0215(8) Uani 1 1 d .
H16A H -1.1884 -0.7307 -0.6631 0.026 Uiso 1 1 calc R
C17 C -0.9999(4) -0.2430(4) -0.7436(4) 0.0220(9) Uani 1 1 d .
N18 N -1.0486(4) -0.3521(3) -0.8253(3) 0.0254(8) Uani 1 1 d .
C19 C -0.9655(5) -0.4281(4) -0.8236(4) 0.0290(10) Uani 1 1 d .
H19A H -0.9961 -0.5047 -0.8790 0.035 Uiso 1 1 calc R
C20 C -0.8318(5) -0.3985(4) -0.7413(4) 0.0292(10) Uani 1 1 d .
H20A H -0.7763 -0.4566 -0.7433 0.035 Uiso 1 1 calc R
N21 N -0.7811(4) -0.2938(4) -0.6621(3) 0.0285(9) Uani 1 1 d .
C22 C -0.8656(4) -0.2139(4) -0.6628(4) 0.0228(9) Uani 1 1 d .
C23 C -0.8186(5) -0.1004(4) -0.5790(4) 0.0274(10) Uani 1 1 d .
H23A H -0.7287 -0.0804 -0.5241 0.033 Uiso 1 1 calc R
C24 C -0.9013(5) -0.0201(4) -0.5767(4) 0.0305(10) Uani 1 1 d .
H24A H -0.8689 0.0563 -0.5209 0.037 Uiso 1 1 calc R
C25 C -1.0356(5) -0.0502(4) -0.6571(4) 0.0298(10) Uani 1 1 d .
H25A H -1.0929 0.0063 -0.6540 0.036 Uiso 1 1 calc R
C26 C -1.0850(5) -0.1581(4) -0.7391(4) 0.0270(9) Uani 1 1 d .
H26A H -1.1755 -0.1764 -0.7927 0.032 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'
N N 0.0061 0.0033 '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'
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
S3 Hg1 S1 160.02(4) . .
S3 Hg1 N9 103.01(9) . .
S1 Hg1 N9 96.32(9) . .
S3 Hg1 N2 87.78(10) . .
S1 Hg1 N2 98.59(10) . .
N9 Hg1 N2 86.21(12) . .
S3 Hg1 N4 100.41(8) . 1_545
S1 Hg1 N4 77.52(8) . 1_545
N9 Hg1 N4 80.96(11) . 1_545
N2 Hg1 N4 166.04(13) . 1_545
C1 S1 Hg1 99.77(15) . .
N1 C1 S1 177.1(4) . .
C1 N1 Hg2 156.9(4) . .
S4 Hg2 S2 160.75(4) . .
S4 Hg2 N1 94.07(9) . .
S2 Hg2 N1 101.13(9) . .
S4 Hg2 N18 98.61(9) . .
S2 Hg2 N18 94.53(9) . .
N1 Hg2 N18 84.74(13) . .
S4 Hg2 N3 86.96(8) . 1_565
S2 Hg2 N3 75.40(8) . 1_565
N1 Hg2 N3 165.68(12) . 1_565
N18 Hg2 N3 109.26(11) . 1_565
S4 Hg2 S2 88.06(4) . 2_243
S2 Hg2 S2 83.22(4) . 2_243
N1 Hg2 S2 79.48(10) . 2_243
N18 Hg2 S2 163.28(8) . 2_243
N3 Hg2 S2 86.29(8) 1_565 2_243
C2 S2 Hg2 97.11(15) . .
C2 S2 Hg2 93.44(15) . 2_243
Hg2 S2 Hg2 96.78(4) . 2_243
C2 N2 Hg1 151.7(4) . .
N2 C2 S2 178.7(4) . .
S5 Hg3 S6 172.99(3) . .
S5 Hg3 N6 90.98(9) . 2_444
S6 Hg3 N6 94.46(9) . 2_444
S5 Hg3 N11 96.50(9) . .
S6 Hg3 N11 87.71(9) . .
N6 Hg3 N11 92.26(12) 2_444 .
S5 Hg3 N5 94.70(9) . 2_434
S6 Hg3 N5 80.40(9) . 2_434
N6 Hg3 N5 171.48(12) 2_444 2_434
N11 Hg3 N5 80.80(11) . 2_434
S5 Hg3 N21 84.39(9) . 2_444
S6 Hg3 N21 91.90(9) . 2_444
N6 Hg3 N21 82.85(12) 2_444 2_444
N11 Hg3 N21 175.06(10) . 2_444
N5 Hg3 N21 104.00(12) 2_434 2_444
C3 S3 Hg1 99.82(15) . .
C3 N3 Hg2 147.0(3) . 1_545
N3 C3 S3 176.8(4) . .
N4 C4 S4 175.9(4) . .
C4 N4 Hg1 141.0(3) . 1_565
C4 S4 Hg2 99.12(15) . .
C5 S5 Hg3 97.72(15) . .
C5 N5 Hg3 142.0(3) . 2_434
N5 C5 S5 178.0(4) . .
C6 S6 Hg3 99.72(16) . .
C6 N6 Hg3 145.3(3) . 2_444
N6 C6 S6 177.3(4) . .
N9 C7 C16 120.3(4) . .
N9 C7 C12 120.8(4) . .
C16 C7 C12 118.9(4) . .
N9 C9 C10 122.6(4) . .
N9 C9 H9A 118.7 . .
C10 C9 H9A 118.7 . .
C9 N9 C7 116.8(4) . .
C9 N9 Hg1 115.6(3) . .
C7 N9 Hg1 127.6(3) . .
N11 C10 C9 122.0(4) . .
N11 C10 H10A 119.0 . .
C9 C10 H10A 119.0 . .
C10 N11 C12 117.6(4) . .
C10 N11 Hg3 115.5(3) . .
C12 N11 Hg3 126.3(3) . .
N11 C12 C13 120.4(4) . .
N11 C12 C7 120.2(4) . .
C13 C12 C7 119.4(4) . .
C14 C13 C12 120.6(4) . .
C14 C13 H13A 119.7 . .
C12 C13 H13A 119.7 . .
C13 C14 C15 120.2(4) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C16 C15 C14 120.8(4) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C7 120.1(4) . .
C15 C16 H16A 120.0 . .
C7 C16 H16A 120.0 . .
N18 C17 C22 120.7(4) . .
N18 C17 C26 119.9(4) . .
C22 C17 C26 119.4(4) . .
C19 N18 C17 116.9(4) . .
C19 N18 Hg2 123.2(3) . .
C17 N18 Hg2 119.7(3) . .
N18 C19 C20 121.8(4) . .
N18 C19 H19A 119.1 . .
C20 C19 H19A 119.1 . .
N21 C20 C19 122.9(4) . .
N21 C20 H20A 118.5 . .
C19 C20 H20A 118.5 . .
C20 N21 C22 116.1(4) . .
C20 N21 Hg3 116.2(3) . 2_444
C22 N21 Hg3 127.6(3) . 2_444
N21 C22 C17 121.5(4) . .
N21 C22 C23 119.2(4) . .
C17 C22 C23 119.3(4) . .
C24 C23 C22 120.3(4) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C23 C24 C25 120.0(4) . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 121.6(4) . .
C26 C25 H25A 119.2 . .
C24 C25 H25A 119.2 . .
C25 C26 C17 119.3(4) . .
C25 C26 H26A 120.4 . .
C17 C26 H26A 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S3 2.4015(12) .
Hg1 S1 2.4143(12) .
Hg1 N9 2.569(4) .
Hg1 N2 2.622(4) .
Hg1 N4 2.736(4) 1_545
S1 C1 1.678(4) .
C1 N1 1.151(5) .
N1 Hg2 2.496(4) .
Hg2 S4 2.4068(12) .
Hg2 S2 2.4159(11) .
Hg2 N18 2.608(4) .
Hg2 N3 2.963(4) 1_565
Hg2 S2 3.2980(11) 2_243
S2 C2 1.682(4) .
S2 Hg2 3.2980(11) 2_243
N2 C2 1.150(5) .
Hg3 S5 2.4066(12) .
Hg3 S6 2.4171(12) .
Hg3 N6 2.636(4) 2_444
Hg3 N11 2.666(4) .
Hg3 N5 2.788(4) 2_434
Hg3 N21 2.881(4) 2_444
S3 C3 1.688(4) .
N3 C3 1.143(5) .
N3 Hg2 2.963(4) 1_545
C4 N4 1.154(5) .
C4 S4 1.679(4) .
N4 Hg1 2.736(4) 1_565
S5 C5 1.672(4) .
N5 C5 1.153(5) .
N5 Hg3 2.788(4) 2_434
S6 C6 1.674(4) .
N6 C6 1.159(6) .
N6 Hg3 2.636(4) 2_444
C7 N9 1.369(5) .
C7 C16 1.412(6) .
C7 C12 1.424(6) .
C9 N9 1.308(5) .
C9 C10 1.417(6) .
C9 H9A 0.9500 .
C10 N11 1.305(6) .
C10 H10A 0.9500 .
N11 C12 1.366(5) .
C12 C13 1.407(6) .
C13 C14 1.359(6) .
C13 H13A 0.9500 .
C14 C15 1.414(6) .
C14 H14A 0.9500 .
C15 C16 1.367(6) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 N18 1.369(5) .
C17 C22 1.414(6) .
C17 C26 1.420(6) .
N18 C19 1.320(6) .
C19 C20 1.416(6) .
C19 H19A 0.9500 .
C20 N21 1.319(6) .
C20 H20A 0.9500 .
N21 C22 1.366(6) .
N21 Hg3 2.881(4) 2_444
C22 C23 1.416(6) .
C23 C24 1.358(7) .
C23 H23A 0.9500 .
C24 C25 1.412(7) .
C24 H24A 0.9500 .
C25 C26 1.360(6) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
