#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208691.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_7208691
loop_
_publ_author_name
'Notash, Behrouz'
'Safari, Nasser'
'Khavasi, Hamid Reza'
_publ_section_title
;
 Anion-controlled structural motif in one-dimensional coordination
 networks via cooperative weak noncovalent interactions
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6788
_journal_paper_doi               10.1039/c2ce25554e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C11 H9 Hg I2 N3'
_chemical_formula_sum            'C11 H9 Hg I2 N3'
_chemical_formula_weight         637.60
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6931(17)
_cell_length_b                   12.727(3)
_cell_length_c                   13.158(3)
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.23
_cell_volume                     1453.0(6)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11016
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    14.825
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.112
_refine_diff_density_min         -5.039
_refine_diff_density_rms         0.453
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0793
_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)+(0.1070P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                2984
_reflns_number_total             3909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25554e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7208691
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
_atom_site_refinement_flags
Hg1 Hg 0.25316(6) 0.72732(4) 0.35889(4) 0.0475(2) Uani 1 1 d .
I1 I 0.46750(12) 0.74362(9) 0.22483(8) 0.0602(3) Uani 1 1 d .
I2 I -0.02179(13) 0.64119(10) 0.36906(12) 0.0791(4) Uani 1 1 d .
N3 N 0.3998(13) 0.6561(9) 0.5073(8) 0.048(2) Uani 1 1 d .
C11 C 0.3369(17) 0.6307(12) 0.5931(11) 0.054(3) Uani 1 1 d .
H11 H 0.2318 0.6433 0.5955 0.065 Uiso 1 1 calc R
C10 C 0.5528(15) 0.6342(10) 0.5054(9) 0.042(2) Uani 1 1 d .
H10 H 0.6017 0.6485 0.4461 0.051 Uiso 1 1 calc R
N2 N 0.3908(14) 0.5298(11) 0.8479(9) 0.054(3) Uani 1 1 d .
C7 C 0.4083(15) 0.5886(10) 0.6771(10) 0.046(3) Uani 1 1 d .
C6 C 0.3268(18) 0.5677(13) 0.7700(10) 0.053(3) Uani 1 1 d .
H6 H 0.2224 0.5837 0.7698 0.063 Uiso 1 1 calc R
C9 C 0.6375(15) 0.5925(12) 0.5854(12) 0.052(3) Uani 1 1 d .
H9 H 0.7423 0.5798 0.5813 0.062 Uiso 1 1 calc R
C8 C 0.5664(15) 0.5696(11) 0.6711(11) 0.048(3) Uani 1 1 d .
H8 H 0.6229 0.5411 0.7268 0.058 Uiso 1 1 calc R
C1 C 0.3131(16) 0.4184(11) 0.9830(10) 0.046(3) Uani 1 1 d .
H1 H 0.3716 0.3649 0.9565 0.055 Uiso 1 1 calc R
C5 C 0.3067(14) 0.5160(11) 0.9341(10) 0.046(3) Uani 1 1 d .
C4 C 0.2249(19) 0.5982(11) 0.9752(11) 0.055(3) Uani 1 1 d .
H4 H 0.2178 0.6638 0.9443 0.066 Uiso 1 1 calc R
N1 N 0.2382(11) 0.3998(8) 1.0662(8) 0.041(2) Uani 1 1 d .
C2 C 0.1581(15) 0.4767(11) 1.1077(11) 0.049(3) Uani 1 1 d .
H2 H 0.1048 0.4629 1.1654 0.058 Uiso 1 1 calc R
C3 C 0.1533(19) 0.5765(13) 1.0661(12) 0.059(4) Uani 1 1 d .
H3 H 0.1022 0.6300 1.0985 0.071 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'
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
N1 Hg1 N3 90.5(4) 2_556 .
N1 Hg1 I2 111.3(2) 2_556 .
N3 Hg1 I2 103.6(3) . .
N1 Hg1 I1 101.3(2) 2_556 .
N3 Hg1 I1 102.0(3) . .
I2 Hg1 I1 137.87(5) . .
C11 N3 C10 114.9(11) . .
C11 N3 Hg1 123.3(9) . .
C10 N3 Hg1 121.7(8) . .
N3 C11 C7 127.1(13) . .
N3 C11 H11 116.4 . .
C7 C11 H11 116.4 . .
C9 C10 N3 123.5(11) . .
C9 C10 H10 118.3 . .
N3 C10 H10 118.3 . .
C6 N2 C5 119.4(12) . .
C11 C7 C8 115.3(12) . .
C11 C7 C6 122.1(12) . .
C8 C7 C6 122.5(12) . .
N2 C6 C7 123.0(13) . .
N2 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C8 C9 C10 118.6(12) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C9 C8 C7 120.6(13) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
N1 C1 C5 122.0(12) . .
N1 C1 H1 119.0 . .
C5 C1 H1 119.0 . .
C4 C5 N2 121.7(13) . .
C4 C5 C1 119.7(12) . .
N2 C5 C1 118.5(12) . .
C5 C4 C3 116.5(13) . .
C5 C4 H4 121.8 . .
C3 C4 H4 121.8 . .
C1 N1 C2 120.0(11) . .
C1 N1 Hg1 119.7(8) . 2_546
C2 N1 Hg1 120.3(8) . 2_546
N1 C2 C3 121.0(12) . .
N1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C2 C3 C4 120.8(13) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.405(10) 2_556
Hg1 N3 2.440(12) .
Hg1 I2 2.6404(12) .
Hg1 I1 2.6518(12) .
N3 C11 1.325(17) .
N3 C10 1.360(17) .
C11 C7 1.34(2) .
C11 H11 0.9300 .
C10 C9 1.35(2) .
C10 H10 0.9300 .
N2 C6 1.234(18) .
N2 C5 1.397(16) .
C7 C8 1.402(18) .
C7 C6 1.475(17) .
C6 H6 0.9300 .
C9 C8 1.351(19) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C1 N1 1.329(14) .
C1 C5 1.399(18) .
C1 H1 0.9300 .
C5 C4 1.392(19) .
C4 C3 1.409(19) .
C4 H4 0.9300 .
N1 C2 1.338(16) .
N1 Hg1 2.405(10) 2_546
C2 C3 1.38(2) .
C2 H2 0.9300 .
C3 H3 0.9300 .
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
N1 Hg1 N3 C11 81.2(12) 2_556 .
I2 Hg1 N3 C11 -30.9(12) . .
I1 Hg1 N3 C11 -177.1(11) . .
N1 Hg1 N3 C10 -102.5(10) 2_556 .
I2 Hg1 N3 C10 145.4(9) . .
I1 Hg1 N3 C10 -0.8(10) . .
C10 N3 C11 C7 2(2) . .
Hg1 N3 C11 C7 178.1(12) . .
C11 N3 C10 C9 -2(2) . .
Hg1 N3 C10 C9 -178.5(10) . .
N3 C11 C7 C8 0(2) . .
N3 C11 C7 C6 177.4(15) . .
C5 N2 C6 C7 177.6(14) . .
C11 C7 C6 N2 -179.5(16) . .
C8 C7 C6 N2 -2(2) . .
N3 C10 C9 C8 1(2) . .
C10 C9 C8 C7 0(2) . .
C11 C7 C8 C9 0(2) . .
C6 C7 C8 C9 -178.3(14) . .
C6 N2 C5 C4 -53(2) . .
C6 N2 C5 C1 130.6(17) . .
N1 C1 C5 C4 3(2) . .
N1 C1 C5 N2 179.0(12) . .
N2 C5 C4 C3 -175.8(14) . .
C1 C5 C4 C3 0(2) . .
C5 C1 N1 C2 -2(2) . .
C5 C1 N1 Hg1 177.3(11) . 2_546
C1 N1 C2 C3 -1(2) . .
Hg1 N1 C2 C3 179.3(12) 2_546 .
N1 C2 C3 C4 4(2) . .
C5 C4 C3 C2 -4(2) . .
