#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306924.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_4306924
loop_
_publ_author_name
'K. K. Sarker'
'B. G. Chand'
'K. Suwa'
'J. Cheng'
'T.-H. Lu'
'J. Otsuki'
'C. Sinha'
_publ_section_title
;
Structural Studies and Photochromism of Mercury(II)-Iodo Complexes of
(Arylazo)imidazoles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              670
_journal_page_last               680
_journal_paper_doi               10.1021/ic061221u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C10 H10 Hg I2 N4'
_chemical_formula_sum            'C10 H10 Hg I2 N4'
_chemical_formula_weight         640.61
_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
_cell_angle_alpha                113.7840(10)
_cell_angle_beta                 93.111(2)
_cell_angle_gamma                99.851(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5841(7)
_cell_length_b                   10.4083(10)
_cell_length_c                   10.5056(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    294(2)
_cell_volume                     740.65(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'NRCVAX (Gabe et al., 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7949
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    14.544
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0302
_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)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2717
_reflns_number_total             3519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061221usi20060703_095213.cif
_cod_data_source_block           ot05m
_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_database_code               4306924
loop_
_publ_contact_author_name
_publ_contact_author_address
'Jack Cheng'
; Department of Physics
 National Tsing Hua University
 Hsinchu, Taiwan, 300
 ROC
;
'Tian-Huey Lu'
; Department of Physics
 National Tsing Hua University
 Hsinchu, Taiwan, 300
 ROC
;
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
Hg Hg 0.69584(4) 0.67379(3) 0.60720(3) 0.05912(11) Uani 1 1 d . . .
I1 I 0.89741(6) 0.72368(5) 0.84230(4) 0.06078(14) Uani 1 1 d . . .
I2 I 0.32626(6) 0.65054(4) 0.57788(4) 0.05110(12) Uani 1 1 d . . .
N1 N 0.7473(6) 0.9726(5) 0.5237(4) 0.0375(9) Uani 1 1 d . . .
N2 N 0.8376(6) 0.8509(5) 0.3015(5) 0.0411(10) Uani 1 1 d . . .
N3 N 0.7138(6) 0.9589(5) 0.6346(4) 0.0394(10) Uani 1 1 d . . .
N4 N 0.8031(6) 0.7286(5) 0.4316(5) 0.0432(10) Uani 1 1 d . . .
C1 C 0.7922(7) 0.8514(6) 0.4253(5) 0.0376(11) Uani 1 1 d . . .
C2 C 0.8560(9) 0.6466(7) 0.3077(7) 0.0538(15) Uani 1 1 d . . .
H2 H 0.8737 0.5537 0.2823 0.065 Uiso 1 1 calc R . .
C3 C 0.8789(8) 0.7202(7) 0.2271(6) 0.0488(14) Uani 1 1 d . . .
H3 H 0.9155 0.6883 0.1385 0.059 Uiso 1 1 calc R . .
C4 C 0.6715(7) 1.0835(6) 0.7416(5) 0.0386(11) Uani 1 1 d . . .
C5 C 0.6488(8) 1.2030(7) 0.7220(7) 0.0516(14) Uani 1 1 d . . .
H5 H 0.6581 1.2064 0.6354 0.062 Uiso 1 1 calc R . .
C6 C 0.6116(10) 1.3188(8) 0.8355(9) 0.070(2) Uani 1 1 d . . .
H6 H 0.5969 1.4012 0.8252 0.084 Uiso 1 1 calc R . .
C7 C 0.5966(10) 1.3116(9) 0.9623(8) 0.073(2) Uani 1 1 d . . .
H7 H 0.5728 1.3898 1.0372 0.088 Uiso 1 1 calc R . .
C8 C 0.6158(10) 1.1925(9) 0.9803(7) 0.070(2) Uani 1 1 d . . .
H8 H 0.6022 1.1882 1.0660 0.084 Uiso 1 1 calc R . .
C9 C 0.6562(8) 1.0767(8) 0.8690(6) 0.0547(15) Uani 1 1 d . . .
H9 H 0.6727 0.9953 0.8806 0.066 Uiso 1 1 calc R . .
C10 C 0.8388(8) 0.9658(7) 0.2545(6) 0.0491(14) Uani 1 1 d . . .
H10A H 0.8770 0.9369 0.1632 0.074 Uiso 1 1 calc R . .
H10B H 0.9208 1.0514 0.3197 0.074 Uiso 1 1 calc R . .
H10C H 0.7195 0.9843 0.2499 0.074 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
_geom_angle_publ_flag
N4 Hg I1 123.89(13) . . ?
N4 Hg I2 107.67(12) . . ?
I1 Hg I2 124.661(16) . . ?
N4 Hg I2 89.86(12) . 2_666 ?
I1 Hg I2 103.787(15) . 2_666 ?
I2 Hg I2 94.324(13) . 2_666 ?
Hg I2 Hg 85.676(13) . 2_666 ?
N3 N1 C1 112.2(4) . . ?
C1 N2 C3 106.6(4) . . ?
C1 N2 C10 127.2(5) . . ?
C3 N2 C10 126.2(5) . . ?
N1 N3 C4 114.4(4) . . ?
C1 N4 C2 105.9(4) . . ?
C1 N4 Hg 121.3(3) . . ?
C2 N4 Hg 131.8(4) . . ?
N4 C1 N2 110.8(5) . . ?
N4 C1 N1 129.8(4) . . ?
N2 C1 N1 119.3(4) . . ?
C3 C2 N4 110.0(5) . . ?
C3 C2 H2 125.0 . . ?
N4 C2 H2 125.0 . . ?
C2 C3 N2 106.6(5) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C5 121.4(5) . . ?
C9 C4 N3 115.0(5) . . ?
C5 C4 N3 123.6(5) . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 119.5(6) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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
Hg N4 2.290(4) . ?
Hg I1 2.6441(5) . ?
Hg I2 2.7611(6) . ?
Hg I2 3.1114(5) 2_666 ?
I2 Hg 3.1114(5) 2_666 ?
N1 N3 1.262(6) . ?
N1 C1 1.382(7) . ?
N2 C1 1.362(6) . ?
N2 C3 1.369(7) . ?
N2 C10 1.465(7) . ?
N3 C4 1.434(7) . ?
N4 C1 1.322(7) . ?
N4 C2 1.364(7) . ?
C2 C3 1.352(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.379(8) . ?
C4 C5 1.376(8) . ?
C5 C6 1.396(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.357(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
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
N4 Hg I2 Hg 91.23(12) . . . 2_666 ?
I1 Hg I2 Hg -110.050(19) . . . 2_666 ?
I2 Hg I2 Hg 0.0 2_666 . . 2_666 ?
C1 N1 N3 C4 178.3(4) . . . . ?
I1 Hg N4 C1 -94.2(4) . . . . ?
I2 Hg N4 C1 64.7(5) . . . . ?
I2 Hg N4 C1 159.2(4) 2_666 . . . ?
I1 Hg N4 C2 98.8(6) . . . . ?
I2 Hg N4 C2 -102.3(5) . . . . ?
I2 Hg N4 C2 -7.8(6) 2_666 . . . ?
C2 N4 C1 N2 -0.4(6) . . . . ?
Hg N4 C1 N2 -170.4(3) . . . . ?
C2 N4 C1 N1 -178.9(6) . . . . ?
Hg N4 C1 N1 11.1(8) . . . . ?
C3 N2 C1 N4 0.0(6) . . . . ?
C10 N2 C1 N4 178.8(5) . . . . ?
C3 N2 C1 N1 178.7(5) . . . . ?
C10 N2 C1 N1 -2.5(8) . . . . ?
N3 N1 C1 N4 0.4(8) . . . . ?
N3 N1 C1 N2 -178.0(5) . . . . ?
C1 N4 C2 C3 0.6(7) . . . . ?
Hg N4 C2 C3 169.1(4) . . . . ?
N4 C2 C3 N2 -0.6(8) . . . . ?
C1 N2 C3 C2 0.4(7) . . . . ?
C10 N2 C3 C2 -178.4(6) . . . . ?
N1 N3 C4 C9 -172.5(5) . . . . ?
N1 N3 C4 C5 6.9(8) . . . . ?
C9 C4 C5 C6 0.7(9) . . . . ?
N3 C4 C5 C6 -178.7(6) . . . . ?
C4 C5 C6 C7 -0.6(10) . . . . ?
C5 C6 C7 C8 -0.5(12) . . . . ?
C6 C7 C8 C9 1.7(12) . . . . ?
C5 C4 C9 C8 0.4(9) . . . . ?
N3 C4 C9 C8 179.8(6) . . . . ?
C7 C8 C9 C4 -1.6(11) . . . . ?
