#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:50:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202786.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_7202786
loop_
_publ_author_name
'Hu, Chunhua'
'Kalf, Irmgard'
'Englert, Ulli'
_publ_section_title
;
 Pyridine complexes of mercury(ii)halides: Implications of a soft metal
 center for crystal engineering.
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              603
_journal_paper_doi               10.1039/b701907f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C7 H9 Hg I2 N'
_chemical_formula_weight         561.54
_chemical_name_common            'Compound 9a'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.055(3)
_cell_length_b                   4.3117(4)
_cell_length_c                   19.1185(18)
_cell_measurement_reflns_used    10369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.17
_cell_volume                     2310.2(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10369
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    18.618
_exptl_absorpt_correction_T_max  0.272
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0418
_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)+(0.0311P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1967
_reflns_number_total             2862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701907f.txt
_cod_data_source_block           hc124
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.109314(14) 0.43919(10) 0.49620(2) 0.05475(16) Uani 1 1 d . . .
I1 I 0.18259(2) 0.14226(16) 0.49428(4) 0.0567(2) Uani 1 1 d . . .
I2 I 0.03793(2) 0.83569(15) 0.43678(4) 0.0552(2) Uani 1 1 d . . .
N N 0.1230(3) 0.416(2) 0.6298(4) 0.054(2) Uani 1 1 d . . .
C1 C 0.1630(3) 0.277(2) 0.6816(5) 0.048(2) Uani 1 1 d . . .
H1 H 0.1855 0.1905 0.6634 0.063 Uiso 1 1 calc R . .
C2 C 0.1733(3) 0.253(2) 0.7583(6) 0.051(2) Uani 1 1 d . . .
C3 C 0.1411(4) 0.384(2) 0.7831(6) 0.054(3) Uani 1 1 d . . .
H3 H 0.1476 0.3743 0.8380 0.071 Uiso 1 1 calc R . .
C4 C 0.1000(4) 0.529(2) 0.7301(6) 0.050(2) Uani 1 1 d . . .
C5 C 0.0933(4) 0.535(3) 0.6536(6) 0.057(3) Uani 1 1 d . . .
H5 H 0.0644 0.6345 0.6152 0.074 Uiso 1 1 calc R . .
C6 C 0.2184(4) 0.103(3) 0.8132(6) 0.063(3) Uani 1 1 d . . .
H6A H 0.2200 0.1055 0.8655 0.081 Uiso 1 1 calc R . .
H6B H 0.2457 0.2172 0.8131 0.081 Uiso 1 1 calc R . .
H6C H 0.2192 -0.1115 0.7971 0.081 Uiso 1 1 calc R . .
C7 C 0.0647(4) 0.667(3) 0.7551(7) 0.077(4) Uani 1 1 d . . .
H7A H 0.0759 0.6368 0.8110 0.100 Uiso 1 1 calc R . .
H7B H 0.0337 0.5652 0.7274 0.100 Uiso 1 1 calc R . .
H7C H 0.0614 0.8893 0.7434 0.100 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg 0.0572(3) 0.0655(3) 0.0412(2) 0.00266(19) 0.02086(19) 0.0184(2)
I1 0.0524(4) 0.0604(4) 0.0601(4) -0.0045(3) 0.0269(3) 0.0089(3)
I2 0.0449(4) 0.0455(4) 0.0681(5) 0.0033(3) 0.0176(3) 0.0046(3)
N 0.054(5) 0.080(6) 0.031(4) -0.005(4) 0.022(4) 0.001(4)
C1 0.044(6) 0.067(6) 0.034(5) 0.002(5) 0.016(4) -0.001(5)
C2 0.046(6) 0.048(6) 0.050(6) 0.006(5) 0.012(5) -0.010(5)
C3 0.062(7) 0.070(7) 0.035(5) 0.002(5) 0.026(5) -0.005(5)
C4 0.051(6) 0.066(7) 0.041(5) -0.009(5) 0.027(5) -0.008(5)
C5 0.051(6) 0.075(7) 0.045(6) 0.003(5) 0.019(5) -0.004(5)
C6 0.053(7) 0.082(8) 0.047(6) 0.009(5) 0.016(5) -0.004(5)
C7 0.067(8) 0.116(11) 0.055(7) -0.008(7) 0.033(6) 0.013(7)
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
N Hg I1 103.7(2) . . ?
N Hg I2 102.4(2) . . ?
I1 Hg I2 151.99(3) . . ?
N Hg I2 96.8(2) . 1_545 ?
I1 Hg I2 93.94(2) . 1_545 ?
I2 Hg I2 92.73(2) . 1_545 ?
N Hg I1 102.2(2) . 1_565 ?
I1 Hg I1 82.10(2) . 1_565 ?
I2 Hg I1 82.79(2) . 1_565 ?
I2 Hg I1 161.01(2) 1_545 1_565 ?
Hg I2 Hg 92.73(2) . 1_565 ?
C5 N C1 119.1(8) . . ?
C5 N Hg 122.0(7) . . ?
C1 N Hg 118.9(6) . . ?
N C1 C2 122.6(9) . . ?
N C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 117.6(9) . . ?
C1 C2 C6 120.3(10) . . ?
C3 C2 C6 122.0(9) . . ?
C4 C3 C2 120.1(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 116.7(10) . . ?
C5 C4 C7 122.3(10) . . ?
C3 C4 C7 121.0(9) . . ?
N C5 C4 123.9(10) . . ?
N C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 N 2.404(7) . ?
Hg I1 2.6251(8) . ?
Hg I2 2.6377(8) . ?
Hg I2 3.2873(9) 1_545 ?
Hg I1 3.8002(9) 1_565 ?
I2 Hg 3.2873(9) 1_565 ?
N C5 1.297(13) . ?
N C1 1.350(12) . ?
C1 C2 1.363(13) . ?
C1 H1 0.9800 . ?
C2 C3 1.398(15) . ?
C2 C6 1.487(14) . ?
C3 C4 1.391(15) . ?
C3 H3 0.9800 . ?
C4 C5 1.386(14) . ?
C4 C7 1.494(14) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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
I1 Hg N C1 2.0(8) . . . . ?
I1 Hg N C2 1.7(9) . . . . ?
I2 Hg N C1 -168.0(7) . . . . ?
I2 Hg N C2 -168.2(8) . . . . ?
