#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/21/7222134.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_7222134
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_sum            'C10 H6 Hg N4'
_chemical_formula_weight         382.78
_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                88.561(3)
_cell_angle_beta                 88.606(2)
_cell_angle_gamma                68.603(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1350(5)
_cell_length_b                   10.1437(5)
_cell_length_c                   11.0965(6)
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.43
_cell_volume                     1061.69(9)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11907
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.466
_exptl_absorpt_correction_T_max  0.1600
_exptl_absorpt_correction_T_min  0.0979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.678
_refine_diff_density_min         -5.394
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0451
_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)+(0.0604P)²+15.3622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                3843
_reflns_number_total             4135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra12686j2.cif
_cod_data_source_block           sk08
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7222134
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 0.27167(6) 0.74122(6) 0.74209(4) 0.01569(15) Uani 1 1 d .
Hg2 Hg 0.77023(6) 0.23842(6) 0.75836(4) 0.01607(16) Uani 1 1 d .
N5 N 0.2692(15) 0.6378(15) 1.0123(11) 0.034(3) Uani 1 1 d .
N6 N 0.2376(15) 0.8659(15) 0.4776(12) 0.036(3) Uani 1 1 d .
N7 N 0.5017(15) 0.5080(14) 0.6877(14) 0.030(3) Uani 1 1 d .
N8 N 1.0506(19) -0.011(2) 0.8238(15) 0.060(6) Uani 1 1 d .
N1 N 0.1180(14) 0.5613(14) 0.7093(11) 0.023(3) Uani 1 1 d .
C1 C 0.0119(18) 0.5797(18) 0.7890(14) 0.030(4) Uani 1 1 d .
H1A H -0.0097 0.6545 0.8448 0.036 Uiso 1 1 calc R
C2 C -0.0663(17) 0.4955(17) 0.7932(13) 0.028(3) Uani 1 1 d .
H2A H -0.1397 0.5139 0.8525 0.034 Uiso 1 1 calc R
N2 N -0.0451(14) 0.3876(15) 0.7181(12) 0.026(3) Uani 1 1 d .
C3 C 0.0621(10) 0.3683(10) 0.6328(8) 0.021(3) Uani 1 1 d G
C4 C 0.0892(10) 0.2601(10) 0.5509(9) 0.029(3) Uani 1 1 d G
H4A H 0.0354 0.2005 0.5546 0.034 Uiso 1 1 calc R
C5 C 0.1949(11) 0.2389(10) 0.4635(9) 0.029(3) Uani 1 1 d G
H5A H 0.2134 0.1648 0.4074 0.034 Uiso 1 1 calc R
C6 C 0.2734(10) 0.3259(10) 0.4581(9) 0.029(3) Uani 1 1 d G
H6A H 0.3458 0.3114 0.3983 0.034 Uiso 1 1 calc R
C7 C 0.2463(10) 0.4341(10) 0.5400(8) 0.028(3) Uani 1 1 d G
H7A H 0.3001 0.4937 0.5363 0.034 Uiso 1 1 calc R
C8 C 0.1407(10) 0.4553(10) 0.6274(8) 0.016(3) Uani 1 1 d G
N3 N 0.4709(14) 0.8767(15) 0.7693(11) 0.026(3) Uani 1 1 d .
C9 C 0.4472(16) 0.9911(15) 0.7015(12) 0.022(3) Uani 1 1 d .
H9A H 0.3816 1.0072 0.6381 0.027 Uiso 1 1 calc R
C10 C 0.5107(17) 1.0900(18) 0.7156(13) 0.026(3) Uani 1 1 d .
H10A H 0.4881 1.1690 0.6617 0.031 Uiso 1 1 calc R
N4 N 0.6025(13) 1.0762(13) 0.8030(10) 0.021(2) Uani 1 1 d .
C11 C 0.6289(10) 0.9569(9) 0.8770(8) 0.019(3) Uani 1 1 d G
C12 C 0.7212(10) 0.9385(10) 0.9714(8) 0.025(3) Uani 1 1 d G
H12A H 0.7635 1.0065 0.9841 0.030 Uiso 1 1 calc R
C13 C 0.7517(11) 0.8211(10) 1.0473(9) 0.036(4) Uani 1 1 d G
H13A H 0.8150 0.8085 1.1121 0.043 Uiso 1 1 calc R
C14 C 0.6900(11) 0.7221(10) 1.0288(9) 0.034(4) Uani 1 1 d G
H14A H 0.7109 0.6415 1.0809 0.041 Uiso 1 1 calc R
C15 C 0.5978(10) 0.7405(9) 0.9343(8) 0.027(3) Uani 1 1 d G
H15A H 0.5554 0.6725 0.9216 0.032 Uiso 1 1 calc R
C16 C 0.5672(9) 0.8579(9) 0.8584(8) 0.015(3) Uani 1 1 d G
C17 C 0.2738(14) 0.6748(15) 0.9193(11) 0.020(3) Uani 1 1 d .
C18 C 0.2505(14) 0.8200(13) 0.5701(10) 0.016(3) Uani 1 1 d .
C19 C 0.5979(15) 0.4115(16) 0.7105(12) 0.020(3) Uani 1 1 d .
C20 C 0.9481(16) 0.0746(17) 0.8003(13) 0.029(4) 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'
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
C18 Hg1 C17 174.6(5)
C20 Hg2 C19 176.2(6)
C1 N1 C8 116.2(12)
N1 C1 C2 122.6(15)
N2 C2 C1 123.5(14)
C2 N2 C3 115.1(11)
N2 C3 C4 118.6(8)
N2 C3 C8 121.4(8)
C4 C3 C8 120.0
C3 C4 C5 120.0
C6 C5 C4 120.0
C5 C6 C7 120.0
C6 C7 C8 120.0
N1 C8 C3 121.1(7)
N1 C8 C7 118.9(7)
C3 C8 C7 120.0
C9 N3 C16 115.0(12)
N3 C9 C10 125.1(13)
N4 C10 C9 121.3(14)
C10 N4 C11 115.0(11)
C12 C11 C16 120.0
C12 C11 N4 117.7(7)
C16 C11 N4 122.3(7)
C13 C12 C11 120.0
C12 C13 C14 120.0
C15 C14 C13 120.0
C14 C15 C16 120.0
N3 C16 C11 121.2(8)
N3 C16 C15 118.7(8)
C11 C16 C15 120.0
N5 C17 Hg1 176.4(12)
N6 C18 Hg1 178.4(13)
N7 C19 Hg2 177.8(13)
N8 C20 Hg2 176.0(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg1 C18 2.036(12)
Hg1 C17 2.061(12)
Hg2 C20 2.011(14)
Hg2 C19 2.044(15)
N5 C17 1.094(18)
N6 C18 1.108(18)
N7 C19 1.129(18)
N8 C20 1.12(2)
N1 C1 1.337(19)
N1 C8 1.377(14)
C1 C2 1.36(2)
C2 N2 1.34(2)
N2 C3 1.386(15)
C3 C4 1.387(6)
C3 C8 1.387(6)
C4 C5 1.387(6)
C5 C6 1.387(6)
C6 C7 1.387(6)
C7 C8 1.387(6)
N3 C9 1.32(2)
N3 C16 1.368(15)
C9 C10 1.39(2)
C10 N4 1.330(18)
N4 C11 1.391(14)
C11 C12 1.385(6)
C11 C16 1.385(6)
C12 C13 1.385(6)
C13 C14 1.385(6)
C14 C15 1.385(6)
C15 C16 1.385(6)
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
C8 N1 C1 C2 3(2)
N1 C1 C2 N2 0(3)
C1 C2 N2 C3 -1(2)
C2 N2 C3 C4 -179.2(11)
C2 N2 C3 C8 0.1(17)
N2 C3 C4 C5 179.3(11)
C8 C3 C4 C5 0.0
C3 C4 C5 C6 0.0
C4 C5 C6 C7 0.0
C5 C6 C7 C8 0.0
C1 N1 C8 C3 -3.5(16)
C1 N1 C8 C7 178.0(11)
N2 C3 C8 N1 2.2(13)
C4 C3 C8 N1 -178.5(11)
N2 C3 C8 C7 -179.3(11)
C4 C3 C8 C7 0.0
C6 C7 C8 N1 178.5(10)
C6 C7 C8 C3 0.0
C16 N3 C9 C10 -1(2)
N3 C9 C10 N4 -1(2)
C9 C10 N4 C11 0(2)
C10 N4 C11 C12 -178.5(10)
C10 N4 C11 C16 1.8(15)
C16 C11 C12 C13 0.0
N4 C11 C12 C13 -179.6(9)
C11 C12 C13 C14 0.0
C12 C13 C14 C15 0.0
C13 C14 C15 C16 0.0
C9 N3 C16 C11 2.6(16)
C9 N3 C16 C15 179.6(10)
C12 C11 C16 N3 177.0(10)
N4 C11 C16 N3 -3.4(12)
C12 C11 C16 C15 0.0
N4 C11 C16 C15 179.6(10)
C14 C15 C16 N3 -177.0(10)
C14 C15 C16 C11 0.0
C18 Hg1 C17 N5 59(23)
C17 Hg1 C18 N6 42(48)
C20 Hg2 C19 N7 -115(36)
C19 Hg2 C20 N8 29(26)
