##############################################################################
###                                                                        ###
###        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                #
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##############################################################################
                                             
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.2
_journal_date_recd_electronic     2007-05-18
_journal_date_accepted     2007-06-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      7
_journal_page_first     m1952
_journal_page_last     m1953
_journal_paper_category     QM
_journal_coeditor_code     DN3049
_publ_contact_author_name     'Kang, Sung Kwon'
_publ_contact_author_address
;
Department of Chemistry
Chungnam National University
Daejeon 305-764
Korea
;
_publ_contact_author_email     skkang@cnu.ac.kr
_publ_contact_author_fax     '82(42)8218896'
_publ_contact_author_phone     '82(42)8216552'
_publ_section_title
;
Bis(2,2'-bipyridine-1κ²N,N')-m-bromido-1:
2κ²Br-tribromido-2κ³Br-copper(II)mercury(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Lee, Yong-Min'
;
Department of Chemistry and Institute of Functionalized Chemical Materials
Pusan National University
Pusan 609-735
Republic of Korea
;
    'Ryu, Hae-Wook'
;
Department of Chemistry and Institute of Functionalized Chemical Materials
Pusan National University
Pusan 609-735
Republic of Korea
;
    'Choi, Sung-Nak'
;
Department of Chemistry and Institute of Functionalized Chemical Materials
Pusan National University
Pusan 609-735
Republic of Korea
;
    'Choi, Jae Soo'
;
Department of Chemistry
Chungnam National University
Daejeon 305-764
Republic of Korea
;
    'Kang, Sung Kwon'
;
Department of Chemistry
Chungnam National University
Daejeon 305-764
Republic of Korea
;
data_I
_chemical_name_systematic
;
Bis(2,2'-bipyridine-1κ²N,N')-\-m-bromido-1:2κ²Br-tribromido-2κ³Br-\
copper(II)mercury(II)
;
_chemical_formula_moiety     'C20 H16 Br4 Cu Hg N4'
_chemical_formula_sum     'C20 H16 Br4 Cu Hg N4'
_chemical_formula_iupac     '[Cu Hg Br4 (C10 H8 N2)2]'
_chemical_formula_weight     896.14
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
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'
_cell_length_a     8.5510(6)
_cell_length_b     15.522(4)
_cell_length_c     18.056(2)
_cell_angle_alpha     90
_cell_angle_beta     92.784(8)
_cell_angle_gamma     90
_cell_volume     2393.8(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     11.3
_cell_measurement_theta_max     14.1
_cell_measurement_temperature     295(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     2.487
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1652
_exptl_absorpt_coefficient_mu     13.986
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al.,  1968)'
_exptl_absorpt_correction_T_min     0.0501
_exptl_absorpt_correction_T_max     0.0591
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     'non-profiled ω/2θ'
_diffrn_reflns_number     6320
_diffrn_reflns_av_R_equivalents     0.0572
_diffrn_reflns_theta_min     2.26
_diffrn_reflns_theta_max     26
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -2
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -2
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     3
_diffrn_standards_interval_count     400
_diffrn_standards_decay_%     0
_reflns_number_total     4705
_reflns_number_gt     2406
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1609
_refine_ls_R_factor_gt     0.0603
_refine_ls_wR_factor_gt     0.0875
_refine_ls_wR_factor_ref     0.1101
_refine_ls_goodness_of_fit_ref     0.985
_refine_ls_restrained_S_all     0.970
_refine_ls_number_reflns     4705
_refine_ls_number_parameters     271
_refine_ls_number_restraints     156
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0352P)²] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.932
_refine_diff_density_min     -1.131
_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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_cell_refinement     'CAD-4 EXPRESS'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    C C2 -0.0322(14) 0.6419(8) 0.5219(7) 0.040(3) Uani d U 1 . .
    H H2 0.0485 0.6813 0.5306 0.048 Uiso calc R 1 . .
    C C3 -0.0552(13) 0.5794(9) 0.5747(7) 0.045(4) Uani d U 1 . .
    H H3 0.0087 0.5763 0.6178 0.054 Uiso calc R 1 . .
    C C4 -0.1743(14) 0.5227(9) 0.5618(7) 0.048(4) Uani d U 1 . .
    H H4 -0.1925 0.4804 0.5968 0.057 Uiso calc R 1 . .
    C C5 -0.2686(13) 0.5265(8) 0.4980(7) 0.041(3) Uani d U 1 . .
    H H5 -0.3483 0.4866 0.4889 0.049 Uiso calc R 1 . .
    C C6 -0.2414(12) 0.5917(8) 0.4475(6) 0.032(3) Uani d U 1 . .
    C C7 -0.3341(12) 0.6042(8) 0.3783(7) 0.033(3) Uani d U 1 . .
    C C8 -0.4543(12) 0.5510(8) 0.3537(7) 0.040(3) Uani d U 1 . .
    H H8 -0.4795 0.5019 0.3801 0.049 Uiso calc R 1 . .
    C C9 -0.5376(13) 0.5729(9) 0.2877(9) 0.055(4) Uani d U 1 . .
    H H9 -0.6222 0.5392 0.2711 0.066 Uiso calc R 1 . .
    C C10 -0.4967(12) 0.6420(9) 0.2481(7) 0.047(4) Uani d U 1 . .
    H H10 -0.5510 0.6557 0.2037 0.056 Uiso calc R 1 . .
    C C11 -0.3745(13) 0.6917(8) 0.2739(7) 0.038(3) Uani d U 1 . .
    H H11 -0.3454 0.7393 0.2464 0.046 Uiso calc R 1 . .
    C C14 0.2304(13) 0.7503(8) 0.4252(7) 0.048(3) Uani d U 1 . .
    H H14 0.2351 0.6909 0.4188 0.057 Uiso calc R 1 . .
    C C15 0.3632(14) 0.7934(10) 0.4513(7) 0.052(4) Uani d U 1 . .
    H H15 0.4544 0.7637 0.4652 0.062 Uiso calc R 1 . .
    C C16 0.3563(14) 0.8814(10) 0.4561(7) 0.052(4) Uani d U 1 . .
    H H16 0.4452 0.9117 0.4725 0.062 Uiso calc R 1 . .
    C C17 0.2216(13) 0.9257(8) 0.4375(6) 0.040(3) Uani d U 1 . .
    H H17 0.2174 0.9855 0.4410 0.048 Uiso calc R 1 . .
    C C18 0.0911(13) 0.8779(8) 0.4130(7) 0.035(3) Uani d U 1 . .
    C C19 -0.0611(13) 0.9174(8) 0.3890(7) 0.035(3) Uani d U 1 . .
    C C20 -0.0916(14) 1.0046(8) 0.3924(7) 0.047(4) Uani d U 1 . .
    H H20 -0.0146 1.0431 0.4093 0.057 Uiso calc R 1 . .
    C C21 -0.2390(16) 1.0331(9) 0.3702(7) 0.053(4) Uani d U 1 . .
    H H21 -0.2623 1.0915 0.3729 0.064 Uiso calc R 1 . .
    C C22 -0.3525(15) 0.9762(9) 0.3440(8) 0.060(4) Uani d U 1 . .
    H H22 -0.4511 0.9955 0.3275 0.072 Uiso calc R 1 . .
    C C23 -0.3154(14) 0.8895(9) 0.3432(7) 0.047(4) Uani d U 1 . .
    H H23 -0.3922 0.8501 0.3278 0.057 Uiso calc R 1 . .
    Br Br1 0.04425(13) 0.64128(9) 0.27693(8) 0.0433(4) Uani d . 1 . .
    Br Br2 0.23547(15) 0.67094(9) 0.06716(8) 0.0511(4) Uani d . 1 . .
    Br Br3 0.28973(14) 0.86587(9) 0.24357(8) 0.0483(4) Uani d . 1 . .
    Br Br4 -0.15949(15) 0.82029(10) 0.12790(9) 0.0634(5) Uani d . 1 . .
    Cu Cu1 -0.10161(15) 0.73448(10) 0.37395(9) 0.0432(4) Uani d . 1 . .
    Hg Hg1 0.11158(6) 0.76093(3) 0.17075(3) 0.04758(19) Uani d . 1 . .
    N N1 -0.1207(10) 0.6482(6) 0.4588(5) 0.032(2) Uani d U 1 . .
    N N12 -0.2952(10) 0.6737(7) 0.3379(5) 0.036(3) Uani d U 1 . .
    N N13 0.0957(10) 0.7909(7) 0.4088(5) 0.041(3) Uani d U 1 . .
    N N24 -0.1725(11) 0.8604(6) 0.3640(5) 0.036(3) Uani d U 1 . .
_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
    C2 N1 . 1.341(13) ?
    C2 C3 . 1.380(16) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.357(16) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.375(16) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.388(16) ?
    C5 H5 . 0.9300 ?
    C6 N1 . 1.363(13) ?
    C6 C7 . 1.460(15) ?
    C7 N12 . 1.353(14) ?
    C7 C8 . 1.375(15) ?
    C8 C9 . 1.399(17) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.346(17) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.363(15) ?
    C10 H10 . 0.9300 ?
    C11 N12 . 1.340(13) ?
    C11 H11 . 0.9300 ?
    C14 N13 . 1.334(13) ?
    C14 C15 . 1.382(15) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.370(18) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.370(16) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.394(14) ?
    C17 H17 . 0.9300 ?
    C18 N13 . 1.353(14) ?
    C18 C19 . 1.484(15) ?
    C19 N24 . 1.361(13) ?
    C19 C20 . 1.380(16) ?
    C20 C21 . 1.377(16) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.379(17) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.383(17) ?
    C22 H22 . 0.9300 ?
    C23 N24 . 1.339(13) ?
    C23 H23 . 0.9300 ?
    Br1 Cu1 . 2.632(2) y
    Br1 Hg1 . 2.7502(15) y
    Br2 Hg1 . 2.6008(15) y
    Br3 Hg1 . 2.5512(14) y
    Br4 Hg1 . 2.5780(14) y
    Cu1 N13 . 1.977(9) ?
    Cu1 N12 . 1.987(9) ?
    Cu1 N1 . 2.047(10) ?
    Cu1 N24 . 2.052(10) ?
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 C2 C3 . . 123.0(12) ?
    N1 C2 H2 . . 118.5 ?
    C3 C2 H2 . . 118.5 ?
    C4 C3 C2 . . 117.8(12) ?
    C4 C3 H3 . . 121.1 ?
    C2 C3 H3 . . 121.1 ?
    C3 C4 C5 . . 121.4(13) ?
    C3 C4 H4 . . 119.3 ?
    C5 C4 H4 . . 119.3 ?
    C4 C5 C6 . . 118.1(12) ?
    C4 C5 H5 . . 120.9 ?
    C6 C5 H5 . . 120.9 ?
    N1 C6 C5 . . 121.4(11) ?
    N1 C6 C7 . . 114.7(11) ?
    C5 C6 C7 . . 123.9(12) ?
    N12 C7 C8 . . 120.3(11) ?
    N12 C7 C6 . . 115.5(10) ?
    C8 C7 C6 . . 124.2(12) ?
    C7 C8 C9 . . 118.1(13) ?
    C7 C8 H8 . . 121.0 ?
    C9 C8 H8 . . 121.0 ?
    C10 C9 C8 . . 120.8(12) ?
    C10 C9 H9 . . 119.6 ?
    C8 C9 H9 . . 119.6 ?
    C9 C10 C11 . . 119.0(12) ?
    C9 C10 H10 . . 120.5 ?
    C11 C10 H10 . . 120.5 ?
    N12 C11 C10 . . 121.6(12) ?
    N12 C11 H11 . . 119.2 ?
    C10 C11 H11 . . 119.2 ?
    N13 C14 C15 . . 122.2(13) ?
    N13 C14 H14 . . 118.9 ?
    C15 C14 H14 . . 118.9 ?
    C16 C15 C14 . . 117.9(13) ?
    C16 C15 H15 . . 121.1 ?
    C14 C15 H15 . . 121.1 ?
    C17 C16 C15 . . 121.6(13) ?
    C17 C16 H16 . . 119.2 ?
    C15 C16 H16 . . 119.2 ?
    C16 C17 C18 . . 117.4(12) ?
    C16 C17 H17 . . 121.3 ?
    C18 C17 H17 . . 121.3 ?
    N13 C18 C17 . . 121.6(12) ?
    N13 C18 C19 . . 115.0(10) ?
    C17 C18 C19 . . 123.3(11) ?
    N24 C19 C20 . . 121.4(12) ?
    N24 C19 C18 . . 114.7(10) ?
    C20 C19 C18 . . 123.9(11) ?
    C21 C20 C19 . . 118.4(13) ?
    C21 C20 H20 . . 120.8 ?
    C19 C20 H20 . . 120.8 ?
    C20 C21 C22 . . 120.8(13) ?
    C20 C21 H21 . . 119.6 ?
    C22 C21 H21 . . 119.6 ?
    C21 C22 C23 . . 118.0(13) ?
    C21 C22 H22 . . 121.0 ?
    C23 C22 H22 . . 121.0 ?
    N24 C23 C22 . . 122.1(13) ?
    N24 C23 H23 . . 118.9 ?
    C22 C23 H23 . . 118.9 ?
    Cu1 Br1 Hg1 . . 102.40(6) ?
    N13 Cu1 N12 . . 177.8(4) ?
    N13 Cu1 N1 . . 98.6(4) ?
    N12 Cu1 N1 . . 80.8(4) ?
    N13 Cu1 N24 . . 81.3(4) ?
    N12 Cu1 N24 . . 100.7(4) ?
    N1 Cu1 N24 . . 130.9(4) ?
    N13 Cu1 Br1 . . 91.8(3) ?
    N12 Cu1 Br1 . . 86.3(3) ?
    N1 Cu1 Br1 . . 101.3(3) ?
    N24 Cu1 Br1 . . 127.8(3) ?
    Br3 Hg1 Br4 . . 115.60(5) ?
    Br3 Hg1 Br2 . . 117.37(5) ?
    Br4 Hg1 Br2 . . 111.58(5) ?
    Br3 Hg1 Br1 . . 102.23(5) ?
    Br4 Hg1 Br1 . . 103.59(5) ?
    Br2 Hg1 Br1 . . 104.19(5) ?
    C2 N1 C6 . . 118.1(11) ?
    C2 N1 Cu1 . . 128.5(8) ?
    C6 N1 Cu1 . . 113.4(8) ?
    C11 N12 C7 . . 120.2(10) ?
    C11 N12 Cu1 . . 124.2(9) ?
    C7 N12 Cu1 . . 115.1(7) ?
    C14 N13 C18 . . 119.1(11) ?
    C14 N13 Cu1 . . 125.1(9) ?
    C18 N13 Cu1 . . 115.7(8) ?
    C23 N24 C19 . . 119.2(11) ?
    C23 N24 Cu1 . . 127.4(9) ?
    C19 N24 Cu1 . . 113.0(8) ?
