#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/90/2219027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219027
loop_
_publ_author_name
'Jiang, Zhengjing'
'Tang, Guodong'
'Lu, Lude'
_publ_section_title
catena-Poly[[diiodidomercury(II)]-μ-nicotine-κ²N:N']
_journal_coeditor_code           HG2420
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1026
_journal_paper_doi               10.1107/S1600536808020904
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg I2 (C10 H14 N2)]'
_chemical_formula_moiety         'C10 H14 Hg I2 N2'
_chemical_formula_sum            'C10 H14 Hg I2 N2'
_chemical_formula_weight         616.62
_chemical_name_common
;
catena-Poly[[diiodidomercury(II)]-μ-nicotine-κ²N:N']
;
_chemical_name_systematic
;
catena-Poly[[diiodidomercury(II)]-μ-3-(1-methyl-2-pyrrolidinyl)pyridine-
κ²N:N']
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7171(2)
_cell_length_b                   11.1548(3)
_cell_length_c                   15.9646(4)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.13
_cell_volume                     1374.28(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6248
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    15.666
_exptl_absorpt_correction_T_max  0.15
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.889
_refine_diff_density_min         -1.308
_refine_ls_abs_structure_details 'Flack (1983), 852 Friedel pairs'
_refine_ls_abs_structure_Flack   0.033(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                2274
_reflns_number_total             2344
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2420.cif
_cod_data_source_block           I
_cod_database_code               2219027
_cod_database_fobs_code          2219027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.7832(10) 0.7760(5) 0.7209(4) 0.0132(17) Uani d . 1
H H1 0.8193 0.7899 0.7770 0.016 Uiso calc R 1
C C2 0.6807(9) 0.6765(5) 0.7059(5) 0.0103(16) Uani d U 1
C C3 0.6386(10) 0.6555(6) 0.6213(5) 0.0140(17) Uani d . 1
H H3 0.5718 0.5874 0.6060 0.017 Uiso calc R 1
C C4 0.6952(10) 0.7348(6) 0.5605(5) 0.0179(18) Uani d . 1
H H4 0.6661 0.7219 0.5034 0.022 Uiso calc R 1
C C5 0.7939(10) 0.8325(6) 0.5829(5) 0.0136(17) Uani d . 1
H H5 0.8333 0.8858 0.5406 0.016 Uiso calc R 1
C C6 0.6217(10) 0.5906(6) 0.7722(4) 0.0119(17) Uani d . 1
H H6 0.5072 0.5572 0.7543 0.014 Uiso calc R 1
C C7 0.6751(11) 0.4290(6) 0.8612(5) 0.0188(19) Uani d . 1
H H7A 0.7662 0.3799 0.8882 0.023 Uiso calc R 1
H H7B 0.5756 0.3766 0.8474 0.023 Uiso calc R 1
C C8 0.6183(11) 0.5305(6) 0.9193(4) 0.0185(19) Uani d . 1
H H8A 0.7063 0.5453 0.9633 0.022 Uiso calc R 1
H H8B 0.5063 0.5115 0.9465 0.022 Uiso calc R 1
C C9 0.6006(10) 0.6397(6) 0.8611(4) 0.0140(17) Uani d . 1
H H9A 0.4857 0.6778 0.8681 0.017 Uiso calc R 1
H H9B 0.6915 0.6998 0.8735 0.017 Uiso calc R 1
C C10 0.7411(11) 0.4025(6) 0.7151(5) 0.023(2) Uani d . 1
H H10A 0.7971 0.3277 0.7324 0.034 Uiso calc R 1
H H10B 0.8038 0.4368 0.6674 0.034 Uiso calc R 1
H H10C 0.6210 0.3861 0.6988 0.034 Uiso calc R 1
Hg Hg1 0.95797(4) 1.05075(2) 0.698176(18) 0.01298(8) Uani d . 1
I I1 0.84450(6) 1.06434(4) 0.85667(3) 0.01766(13) Uani d . 1
I I2 0.91255(7) 1.16336(4) 0.55341(3) 0.02021(14) Uani d . 1
N N1 0.8355(8) 0.8542(4) 0.6627(4) 0.0104(14) Uani d . 1
N N2 0.7431(9) 0.4874(4) 0.7847(3) 0.0126(15) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 125.1(7)
N1 C1 H1 . . 117.4
C2 C1 H1 . . 117.4
C1 C2 C3 . . 115.5(6)
C1 C2 C6 . . 124.3(7)
C3 C2 C6 . . 120.1(6)
C4 C3 C2 . . 119.5(6)
C4 C3 H3 . . 120.2
C2 C3 H3 . . 120.2
C5 C4 C3 . . 119.9(7)
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
N1 C5 C4 . . 121.6(7)
N1 C5 H5 . . 119.2
C4 C5 H5 . . 119.2
N2 C6 C2 . . 113.2(6)
N2 C6 C9 . . 102.6(5)
C2 C6 C9 . . 117.3(6)
N2 C6 H6 . . 107.7
C2 C6 H6 . . 107.7
C9 C6 H6 . . 107.7
N2 C7 C8 . . 106.1(5)
N2 C7 H7A . . 110.5
C8 C7 H7A . . 110.5
N2 C7 H7B . . 110.5
C8 C7 H7B . . 110.5
H7A C7 H7B . . 108.7
C7 C8 C9 . . 104.2(6)
C7 C8 H8A . . 110.9
C9 C8 H8A . . 110.9
C7 C8 H8B . . 110.9
C9 C8 H8B . . 110.9
H8A C8 H8B . . 108.9
C6 C9 C8 . . 105.5(5)
C6 C9 H9A . . 110.6
C8 C9 H9A . . 110.6
C6 C9 H9B . . 110.6
C8 C9 H9B . . 110.6
H9A C9 H9B . . 108.8
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
N2 Hg1 N1 3_756 . 97.59(19)
N2 Hg1 I2 3_756 . 111.18(13)
N1 Hg1 I2 . . 99.85(13)
N2 Hg1 I1 3_756 . 102.73(13)
N1 Hg1 I1 . . 98.19(13)
I2 Hg1 I1 . . 138.749(19)
C1 N1 C5 . . 118.2(6)
C1 N1 Hg1 . . 122.6(4)
C5 N1 Hg1 . . 118.3(4)
C10 N2 C7 . . 109.8(5)
C10 N2 C6 . . 113.0(6)
C7 N2 C6 . . 103.1(5)
C10 N2 Hg1 . 3_746 106.5(5)
C7 N2 Hg1 . 3_746 111.8(5)
C6 N2 Hg1 . 3_746 112.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.336(8)
C1 C2 . 1.384(9)
C1 H1 . 0.9500
C2 C3 . 1.409(9)
C2 C6 . 1.499(9)
C3 C4 . 1.384(9)
C3 H3 . 0.9500
C4 C5 . 1.376(9)
C4 H4 . 0.9500
C5 N1 . 1.336(9)
C5 H5 . 0.9500
C6 N2 . 1.498(8)
C6 C9 . 1.530(9)
C6 H6 . 1.0000
C7 N2 . 1.481(9)
C7 C8 . 1.528(9)
C7 H7A . 0.9900
C7 H7B . 0.9900
C8 C9 . 1.538(9)
C8 H8A . 0.9900
C8 H8B . 0.9900
C9 H9A . 0.9900
C9 H9B . 0.9900
C10 N2 . 1.460(8)
C10 H10A . 0.9800
C10 H10B . 0.9800
C10 H10C . 0.9800
Hg1 N2 3_756 2.428(7)
Hg1 N1 . 2.454(5)
Hg1 I2 . 2.6536(5)
Hg1 I1 . 2.6819(6)
N2 Hg1 3_746 2.428(7)
