#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201701.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_7201701
loop_
_publ_author_name
'Dobrzycki, Lukasz'
'Woźniak, Krzysztof'
_publ_section_title
;
 Inorganic--organic hybrid salts of diaminobenzenes and related cations
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              577
_journal_paper_doi               10.1039/b713261a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C6 H10 Cl14 Hg6 N2 O2'
_chemical_formula_weight         1842.00
_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
_cell_angle_alpha                95.696(9)
_cell_angle_beta                 101.053(10)
_cell_angle_gamma                99.407(9)
_cell_formula_units_Z            2
_cell_length_a                   9.6706(12)
_cell_length_b                   10.9982(11)
_cell_length_c                   14.7910(16)
_cell_measurement_temperature    200(2)
_cell_volume                     1509.3(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET)
(compiled Oct 25 2005,08:50:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET)
(compiled Oct 25 2005,08:50:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET)
(compiled Oct 25 2005,08:50:05)
;
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega scan'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27000
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        2
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    31.653
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET)
(compiled Oct 25 2005,08:50:05)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.00095(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0216
_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)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                5897
_reflns_number_total             8503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713261a.txt
_cod_data_source_block           1+Hg(II)_aqua_chloride
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201701
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.72320(3) 1.04818(3) 1.06098(2) 0.02606(8) Uani 1 1 d . . .
Hg2 Hg 0.59717(3) 0.08441(3) 0.67942(2) 0.02628(8) Uani 1 1 d . . .
Hg3 Hg 0.96647(3) 0.18160(3) 0.86297(2) 0.02661(8) Uani 1 1 d . . .
Hg4 Hg 0.82787(3) 0.78743(3) 0.85361(2) 0.02664(8) Uani 1 1 d . . .
Hg5 Hg 0.39253(4) 0.73536(4) 0.58771(3) 0.03658(10) Uani 1 1 d . . .
Hg6 Hg 0.62361(3) 0.46540(4) 0.67279(2) 0.03019(9) Uani 1 1 d . . .
Cl1 Cl 0.5954(2) 0.8854(2) 0.95237(16) 0.0306(5) Uani 1 1 d . . .
Cl2 Cl 0.8376(2) 1.2170(2) 1.16754(16) 0.0302(5) Uani 1 1 d . . .
Cl3 Cl 0.7905(2) 0.2051(2) 0.64121(17) 0.0349(5) Uani 1 1 d . . .
Cl4 Cl 0.4066(2) -0.0333(2) 0.72167(15) 0.0267(4) Uani 1 1 d . . .
Cl5 Cl 1.1751(2) 0.1603(2) 0.81560(15) 0.0273(4) Uani 1 1 d . . .
Cl6 Cl 0.7481(2) 0.2122(2) 0.89247(16) 0.0330(5) Uani 1 1 d . . .
Cl7 Cl 0.8265(2) 0.9214(2) 0.74323(14) 0.0260(4) Uani 1 1 d . . .
Cl8 Cl 0.8437(2) 0.6384(2) 0.95209(15) 0.0306(5) Uani 1 1 d . . .
Cl9 Cl 0.5652(2) 0.8615(2) 0.52831(14) 0.0254(4) Uani 1 1 d . . .
Cl10 Cl 0.1526(2) 0.6409(2) 0.57004(19) 0.0403(6) Uani 1 1 d . . .
Cl11 Cl 0.5187(2) 0.65997(19) 0.74295(14) 0.0245(4) Uani 1 1 d . . .
Cl12 Cl 0.5000 0.5000 0.5000 0.0521(10) Uani 1 2 d S . .
Cl13 Cl 0.8577(2) 0.5708(2) 0.68098(15) 0.0284(4) Uani 1 1 d . . .
Cl14 Cl 0.4489(2) 0.30298(19) 0.69436(15) 0.0261(4) Uani 1 1 d . . .
Cl15 Cl 1.0000 1.0000 1.0000 0.0218(5) Uani 1 2 d S . .
O1A O 0.9773(7) 0.5462(7) 0.1505(5) 0.0355(16) Uani 1 1 d . . .
O1B O 0.1054(7) 0.3794(7) 0.6387(5) 0.0390(16) Uani 1 1 d . . .
N1A N 0.6934(7) 0.5289(7) 0.1698(5) 0.0271(16) Uani 1 1 d . . .
H1CA H 0.6917 0.6013 0.2048 0.041 Uiso 1 1 calc R . .
H1AA H 0.7832 0.5295 0.1594 0.041 Uiso 1 1 calc R . .
H1BA H 0.6686 0.4638 0.2006 0.041 Uiso 1 1 calc R . .
N1B N 0.1431(7) 0.2377(7) 0.4800(6) 0.0316(17) Uani 1 1 d . . .
H1AB H 0.1049 0.2591 0.4240 0.047 Uiso 1 1 calc R . .
H1BB H 0.2379 0.2366 0.4837 0.047 Uiso 1 1 calc R . .
H1CB H 0.1328 0.2942 0.5264 0.047 Uiso 1 1 calc R . .
C1A C 0.5920(8) 0.5161(8) 0.0813(5) 0.0214(17) Uani 1 1 d . . .
C2A C 0.5157(9) 0.6081(9) 0.0619(6) 0.0283(19) Uani 1 1 d . . .
H2A H 0.5282 0.6809 0.1051 0.034 Uiso 1 1 calc R . .
C3A C 0.4233(9) 0.5922(8) -0.0198(6) 0.0259(18) Uani 1 1 d . . .
H3A H 0.3684 0.6541 -0.0359 0.031 Uiso 1 1 calc R . .
C1B C 0.0686(8) 0.1142(8) 0.4896(6) 0.0223(17) Uani 1 1 d . . .
C2B C -0.0431(9) 0.0567(9) 0.4213(6) 0.0261(18) Uani 1 1 d . . .
H2B H -0.0733 0.0945 0.3677 0.031 Uiso 1 1 calc R . .
C3B C -0.1112(9) -0.0583(9) 0.4325(6) 0.0260(18) Uani 1 1 d . . .
H3B H -0.1901 -0.1011 0.3854 0.031 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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
Cl2 Hg1 Cl1 176.13(8) . . ?
Cl4 Hg2 Cl3 178.43(8) . . ?
Cl5 Hg3 Cl6 172.61(8) . . ?
Cl8 Hg4 Cl7 172.58(8) . . ?
Cl10 Hg5 Cl9 147.59(8) . . ?
Cl10 Hg5 Cl11 102.82(8) . . ?
Cl9 Hg5 Cl11 109.58(7) . . ?
Cl14 Hg6 Cl13 155.44(8) . . ?
Cl14 Hg6 Cl12 98.56(6) . . ?
Cl13 Hg6 Cl12 99.68(6) . . ?
Cl14 Hg6 Cl11 98.78(7) . . ?
Cl13 Hg6 Cl11 97.79(7) . . ?
Cl12 Hg6 Cl11 89.22(5) . . ?
Hg5 Cl11 Hg6 101.12(7) . . ?
Hg6 Cl12 Hg6 180.000(1) 2_666 . ?
C1A N1A H1CA 109.5 . . ?
C1A N1A H1AA 109.5 . . ?
H1CA N1A H1AA 109.5 . . ?
C1A N1A H1BA 109.5 . . ?
H1CA N1A H1BA 109.5 . . ?
H1AA N1A H1BA 109.5 . . ?
C1B N1B H1AB 109.5 . . ?
C1B N1B H1BB 109.5 . . ?
H1AB N1B H1BB 109.5 . . ?
C1B N1B H1CB 109.5 . . ?
H1AB N1B H1CB 109.5 . . ?
H1BB N1B H1CB 109.5 . . ?
C2A C1A C3A 122.8(8) . 2_665 ?
C2A C1A N1A 119.8(7) . . ?
C3A C1A N1A 117.4(8) 2_665 . ?
C3A C2A C1A 117.8(8) . . ?
C3A C2A H2A 121.1 . . ?
C1A C2A H2A 121.1 . . ?
C2A C3A C1A 119.3(8) . 2_665 ?
C2A C3A H3A 120.3 . . ?
C1A C3A H3A 120.3 2_665 . ?
C2B C1B C3B 120.8(9) . 2_556 ?
C2B C1B N1B 118.6(8) . . ?
C3B C1B N1B 120.6(8) 2_556 . ?
C1B C2B C3B 117.2(8) . . ?
C1B C2B H2B 121.4 . . ?
C3B C2B H2B 121.4 . . ?
C2B C3B C1B 122.0(8) . 2_556 ?
C2B C3B H3B 119.0 . . ?
C1B C3B H3B 119.0 2_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl2 2.288(2) . ?
Hg1 Cl1 2.293(2) . ?
Hg2 Cl4 2.299(2) . ?
Hg2 Cl3 2.307(2) . ?
Hg3 Cl5 2.2983(19) . ?
Hg3 Cl6 2.307(2) . ?
Hg4 Cl8 2.302(2) . ?
Hg4 Cl7 2.305(2) . ?
Hg5 Cl10 2.336(2) . ?
Hg5 Cl9 2.352(2) . ?
Hg5 Cl11 2.661(2) . ?
Hg6 Cl14 2.341(2) . ?
Hg6 Cl13 2.344(2) . ?
Hg6 Cl12 2.6974(5) . ?
Hg6 Cl11 2.712(2) . ?
Cl12 Hg6 2.6974(5) 2_666 ?
N1A C1A 1.457(10) . ?
N1A H1CA 0.9100 . ?
N1A H1AA 0.9100 . ?
N1A H1BA 0.9100 . ?
N1B C1B 1.463(11) . ?
N1B H1AB 0.9100 . ?
N1B H1BB 0.9100 . ?
N1B H1CB 0.9100 . ?
C1A C2A 1.368(12) . ?
C1A C3A 1.394(12) 2_665 ?
C2A C3A 1.335(12) . ?
C2A H2A 0.9500 . ?
C3A C1A 1.394(12) 2_665 ?
C3A H3A 0.9500 . ?
C1B C2B 1.348(12) . ?
C1B C3B 1.385(12) 2_556 ?
C2B C3B 1.368(13) . ?
C2B H2B 0.9500 . ?
C3B C1B 1.385(12) 2_556 ?
C3B H3B 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1CA Cl14 0.91 2.47 3.241(7) 142.2 2_666
N1A H1CA Cl5 0.91 2.80 3.417(8) 126.5 2_766
N1A H1AA O1A 0.91 1.89 2.793(9) 173.0 .
N1A H1BA Cl11 0.91 2.41 3.216(8) 146.9 2_666
N1B H1AB Cl13 0.91 2.57 3.331(8) 141.4 2_666
N1B H1AB Cl10 0.91 2.89 3.338(8) 111.5 2_566
N1B H1BB Cl9 0.91 2.36 3.205(7) 153.9 2_666
N1B H1CB O1B 0.91 1.91 2.803(10) 166.5 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl10 Hg5 Cl11 Hg6 97.58(9) . . . . ?
Cl9 Hg5 Cl11 Hg6 -81.58(8) . . . . ?
Cl14 Hg6 Cl11 Hg5 -101.44(8) . . . . ?
Cl13 Hg6 Cl11 Hg5 96.75(8) . . . . ?
Cl12 Hg6 Cl11 Hg5 -2.90(5) . . . . ?
Cl14 Hg6 Cl12 Hg6 136(100) . . . 2_666 ?
Cl13 Hg6 Cl12 Hg6 -61(100) . . . 2_666 ?
Cl11 Hg6 Cl12 Hg6 37(100) . . . 2_666 ?
C3A C1A C2A C3A -0.1(14) 2_665 . . . ?
N1A C1A C2A C3A -179.6(7) . . . . ?
C1A C2A C3A C1A 0.1(14) . . . 2_665 ?
C3B C1B C2B C3B -0.2(13) 2_556 . . . ?
N1B C1B C2B C3B -179.6(7) . . . . ?
C1B C2B C3B C1B 0.2(13) . . . 2_556 ?
