##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Di-μ-Chlorido-bis({2-[4-(dimethylamino)benzylideneamino]pyridine-κN}
chloridomercury(II))
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H30 Cl4 Hg2 N6'
_chemical_formula_sum     'C28 H30 Cl4 Hg2 N6'
_chemical_formula_iupac     '[Hg2 Cl4 (C14 H15 N3)2]'
_chemical_formula_weight     993.56
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.9474(16)
_cell_length_b     9.0853(17)
_cell_length_c     10.202(2)
_cell_angle_alpha     73.5970(10)
_cell_angle_beta     79.807(2)
_cell_angle_gamma     79.619(2)
_cell_volume     775.5(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2345
_cell_measurement_theta_min     2.126
_cell_measurement_theta_max     27.938
_cell_measurement_temperature     298(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     red-brown
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.27
_exptl_crystal_density_diffrn     2.127
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     468
_exptl_absorpt_coefficient_mu     10.260
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.1613
_exptl_absorpt_correction_T_max     0.1682
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3911
_diffrn_reflns_av_R_equivalents     0.0365
_diffrn_reflns_av_sigmaI/netI     0.0719
_diffrn_reflns_theta_min     2.10
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.969
_diffrn_measured_fraction_theta_full     0.969
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2660
_reflns_number_gt     2239
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0787
_refine_ls_R_factor_gt     0.0695
_refine_ls_wR_factor_gt     0.1963
_refine_ls_wR_factor_ref     0.2045
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_restrained_S_all     1.049
_refine_ls_number_reflns     2660
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.095P)²+4.2002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     3.617
_refine_diff_density_min     -4.389
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'B' 'B' 0.0013 0.0007
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material     'SHELXTL'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Hg Hg1 0.05073(6) 0.79012(6) 0.59293(5) 0.0476(3) Uani d . 1 . .
    Cl Cl1 0.2155(4) 1.0226(4) 0.4919(5) 0.0523(9) Uani d . 1 . .
    Cl Cl2 0.0013(8) 0.7687(6) 0.8306(5) 0.0838(16) Uani d . 1 . .
    N N1 0.0817(12) 0.6988(12) 0.4132(12) 0.038(2) Uani d . 1 . .
    N N2 0.2356(12) 0.5164(12) 0.5504(12) 0.040(3) Uani d . 1 . .
    N N3 0.6090(15) 0.1517(14) 1.0596(15) 0.053(3) Uani d . 1 . .
    C C1 0.1761(14) 0.5656(14) 0.4248(13) 0.033(3) Uani d . 1 . .
    C C2 0.2015(17) 0.4915(16) 0.3185(18) 0.050(4) Uani d . 1 . .
    H H2 0.2641 0.3967 0.3268 0.061 Uiso calc R 1 . .
    C C3 0.1337(19) 0.5597(19) 0.2026(19) 0.055(4) Uani d . 1 . .
    H H3 0.1528 0.5130 0.1299 0.066 Uiso calc R 1 . .
    C C4 0.0369(17) 0.6973(18) 0.1926(18) 0.050(4) Uani d . 1 . .
    H H4 -0.0126 0.7421 0.1150 0.060 Uiso calc R 1 . .
    C C5 0.0144(16) 0.7676(16) 0.2981(16) 0.045(3) Uani d . 1 . .
    H H5 -0.0473 0.8628 0.2907 0.054 Uiso calc R 1 . .
    C C6 0.3453(15) 0.4021(15) 0.5702(15) 0.042(3) Uani d . 1 . .
    H H6 0.3847 0.3553 0.4989 0.050 Uiso calc R 1 . .
    C C7 0.4084(15) 0.3450(14) 0.6964(16) 0.040(3) Uani d . 1 . .
    C C8 0.5328(15) 0.2215(15) 0.7054(16) 0.044(3) Uani d . 1 . .
    H H8 0.5696 0.1829 0.6288 0.053 Uiso calc R 1 . .
    C C9 0.5995(15) 0.1581(15) 0.8230(18) 0.047(4) Uani d . 1 . .
    H H9 0.6802 0.0774 0.8253 0.057 Uiso calc RD 1 . .
    C C10 0.5470(16) 0.2139(15) 0.9402(16) 0.043(3) Uani d . 1 . .
    C C11 0.4236(17) 0.3374(17) 0.9313(17) 0.050(4) Uani d . 1 . .
    H H11 0.3871 0.3774 1.0072 0.059 Uiso calc RD 1 . .
    C C12 0.3575(16) 0.3986(16) 0.8127(17) 0.047(3) Uani d . 1 . .
    H H12 0.2761 0.4785 0.8105 0.056 Uiso calc R 1 . .
    C C13 0.7362(17) 0.0248(18) 1.073(2) 0.061(5) Uani d . 1 . .
    H H13A 0.7170 -0.0526 1.0333 0.091 Uiso calc R 1 . .
    H H13B 0.7456 -0.0203 1.1692 0.091 Uiso calc R 1 . .
    H H13C 0.8296 0.0639 1.0265 0.091 Uiso calc R 1 . .
    C C14 0.546(2) 0.199(2) 1.184(2) 0.076(5) Uani d . 1 . .
    H H14A 0.5378 0.3096 1.1656 0.113 Uiso calc R 1 . .
    H H14B 0.6120 0.1511 1.2538 0.113 Uiso calc R 1 . .
    H H14C 0.4461 0.1677 1.2165 0.113 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Hg1 0.0615(4) 0.0461(4) 0.0394(4) -0.0006(3) -0.0138(3) -0.0178(3)
    Cl1 0.0460(18) 0.0465(18) 0.067(3) -0.0028(14) -0.0047(17) -0.0234(18)
    Cl2 0.139(5) 0.088(3) 0.038(3) -0.039(3) -0.005(3) -0.026(2)
    N1 0.040(5) 0.037(5) 0.042(7) -0.008(4) -0.007(5) -0.018(5)
    N2 0.046(6) 0.034(5) 0.037(7) -0.003(5) -0.005(5) -0.007(5)
    N3 0.061(7) 0.041(6) 0.059(9) -0.001(6) -0.024(7) -0.011(6)
    C1 0.044(6) 0.033(6) 0.025(6) -0.013(5) -0.007(5) -0.003(5)
    C2 0.054(8) 0.039(7) 0.064(11) -0.002(6) -0.004(8) -0.028(7)
    C3 0.064(9) 0.052(8) 0.065(11) -0.017(7) -0.008(8) -0.035(8)
    C4 0.051(8) 0.053(8) 0.056(10) -0.012(7) -0.019(7) -0.019(7)
    C5 0.050(8) 0.044(7) 0.043(9) 0.000(6) -0.014(7) -0.015(6)
    C6 0.043(7) 0.045(7) 0.034(8) -0.003(6) 0.002(6) -0.011(6)
    C7 0.041(7) 0.031(6) 0.048(9) -0.003(5) -0.008(6) -0.007(6)
    C8 0.038(6) 0.039(7) 0.051(9) 0.003(5) -0.005(6) -0.012(6)
    C9 0.035(6) 0.030(6) 0.075(11) -0.001(5) -0.008(7) -0.011(7)
    C10 0.050(7) 0.035(6) 0.050(9) -0.014(6) -0.018(7) -0.008(6)
    C11 0.055(8) 0.044(7) 0.054(10) 0.001(6) -0.011(7) -0.022(7)
    C12 0.042(7) 0.037(7) 0.058(10) 0.010(6) -0.018(7) -0.011(7)
    C13 0.050(8) 0.049(8) 0.071(12) 0.004(7) -0.028(8) 0.010(8)
    C14 0.095(14) 0.061(10) 0.067(13) 0.007(10) -0.032(11) -0.009(9)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Hg1 N1 . 2.173(12) y
    Hg1 Cl2 . 2.344(5) y
    Hg1 Cl1 . 2.655(4) y
    Hg1 Cl1 2_576 2.785(4) y
    Hg1 N2 . 2.825(10) ?
    Cl1 Hg1 2_576 2.785(4) ?
    N1 C1 . 1.334(16) ?
    N1 C5 . 1.354(19) ?
    N2 C6 . 1.291(16) ?
    N2 C1 . 1.399(17) ?
    N3 C10 . 1.36(2) ?
    N3 C14 . 1.45(2) ?
    N3 C13 . 1.462(18) ?
    C1 C2 . 1.40(2) ?
    C2 C3 . 1.36(2) ?
    C2 H2 . 0.93 ?
    C3 C4 . 1.38(2) ?
    C3 H3 . 0.93 ?
    C4 C5 . 1.37(2) ?
    C4 H4 . 0.93 ?
    C5 H5 . 0.93 ?
    C6 C7 . 1.42(2) ?
    C6 H6 . 0.93 ?
    C7 C12 . 1.38(2) ?
    C7 C8 . 1.426(17) ?
    C8 C9 . 1.37(2) ?
    C8 H8 . 0.93 ?
    C9 C10 . 1.40(2) ?
    C9 H9 . 0.93 ?
    C10 C11 . 1.421(19) ?
    C11 C12 . 1.37(2) ?
    C11 H11 . 0.93 ?
    C12 H12 . 0.93 ?
    C13 H13A . 0.96 ?
    C13 H13B . 0.96 ?
    C13 H13C . 0.96 ?
    C14 H14A . 0.96 ?
    C14 H14B . 0.96 ?
    C14 H14C . 0.96 ?
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
    _geom_angle_publ_flag
    N1 Hg1 Cl2 . . 153.4(3) y
    N1 Hg1 Cl1 . . 99.5(3) y
    Cl2 Hg1 Cl1 . . 104.57(16) y
    N1 Hg1 Cl1 . 2_576 89.9(3) y
    Cl2 Hg1 Cl1 . 2_576 100.32(19) y
    Cl1 Hg1 Cl1 . 2_576 92.18(11) y
    N1 Hg1 N2 . . 52.0(4) ?
    Cl2 Hg1 N2 . . 108.4(3) ?
    Cl1 Hg1 N2 . . 108.2(2) ?
    Cl1 Hg1 N2 2_576 . 138.5(3) ?
    Hg1 Cl1 Hg1 . 2_576 87.82(11) ?
    C1 N1 C5 . . 121.5(12) ?
    C1 N1 Hg1 . . 113.7(9) ?
    C5 N1 Hg1 . . 124.8(9) ?
    C6 N2 C1 . . 120.2(12) ?
    C6 N2 Hg1 . . 156.2(11) ?
    C1 N2 Hg1 . . 81.9(7) ?
    C10 N3 C14 . . 122.0(13) ?
    C10 N3 C13 . . 122.3(15) ?
    C14 N3 C13 . . 115.5(14) ?
    N1 C1 C2 . . 119.5(13) ?
    N1 C1 N2 . . 112.3(11) ?
    C2 C1 N2 . . 128.2(12) ?
    C3 C2 C1 . . 119.3(13) ?
    C3 C2 H2 . . 120.3 ?
    C1 C2 H2 . . 120.3 ?
    C2 C3 C4 . . 120.2(15) ?
    C2 C3 H3 . . 119.9 ?
    C4 C3 H3 . . 119.9 ?
    C5 C4 C3 . . 119.2(15) ?
    C5 C4 H4 . . 120.4 ?
    C3 C4 H4 . . 120.4 ?
    N1 C5 C4 . . 120.2(13) ?
    N1 C5 H5 . . 119.9 ?
    C4 C5 H5 . . 119.9 ?
    N2 C6 C7 . . 122.8(13) ?
    N2 C6 H6 . . 118.6 ?
    C7 C6 H6 . . 118.6 ?
    C12 C7 C6 . . 125.1(12) ?
    C12 C7 C8 . . 116.9(14) ?
    C6 C7 C8 . . 118.0(13) ?
    C9 C8 C7 . . 122.1(14) ?
    C9 C8 H8 . . 118.9 ?
    C7 C8 H8 . . 118.9 ?
    C8 C9 C10 . . 120.4(12) ?
    C8 C9 H9 . . 119.8 ?
    C10 C9 H9 . . 119.8 ?
    N3 C10 C9 . . 121.9(13) ?
    N3 C10 C11 . . 120.5(14) ?
    C9 C10 C11 . . 117.6(14) ?
    C12 C11 C10 . . 121.1(14) ?
    C12 C11 H11 . . 119.5 ?
    C10 C11 H11 . . 119.5 ?
    C11 C12 C7 . . 121.9(12) ?
    C11 C12 H12 . . 119.1 ?
    C7 C12 H12 . . 119.1 ?
    N3 C13 H13A . . 109.5 ?
    N3 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    N3 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    N3 C14 H14A . . 109.5 ?
    N3 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    N3 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C4 H4 Cl2 1_554 0.93 2.82 3.626(18) 145
    C5 H5 Cl1 2_576 0.93 2.80 3.433(16) 127
    C8 H8 Cl1 2_666 0.93 2.80 3.628(15) 148
data_global
_journal_date_recd_electronic     2007-06-26
_journal_date_accepted     2007-07-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      8
_journal_page_first     m2074
_journal_page_last     m2074
_journal_paper_category     QM
_journal_coeditor_code     CI2406
_publ_contact_author_name     'Prof. Daqi Wang'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Liaocheng University
Shandong 252059
P.R.China
;
_publ_contact_author_email     wdq@lcu.edu.cn
_publ_contact_author_fax     '86 635 8239121'
_publ_contact_author_phone     '86 635 8239081'
_publ_section_title
;
Di-μ-chlorido-bis({2-[4-(dimethylamino)benzylideneamino]pyridine-κN}
chloridomercury(II))
;
loop_
    _publ_author_name
    _publ_author_address
    'Qiang Wang'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Shandong 252059
People's Republic of China
;
    'Daqi Wang'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Shandong 252059
People's Republic of China
;
