##############################################################################
###                                                                        ###
###        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
;
catena-Poly[[(4-methylpyridine-\kN)silver(I)]-μ₃bromo]
;
_chemical_name_common     Silver(I)bromide-4-methylpyridine
_chemical_formula_moiety     'C6 H7 Ag Br N'
_chemical_formula_sum     'C6 H7 Ag Br N'
_chemical_formula_iupac     '[Ag Br (C6 H7 N1)]'
_chemical_formula_weight     280.91
_chemical_melting_point     ?
_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     8.8523(6)
_cell_length_b     17.8849(10)
_cell_length_c     9.9601(7)
_cell_angle_alpha     90.00
_cell_angle_beta     99.550(8)
_cell_angle_gamma     90.00
_cell_volume     1555.05(17)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     7718
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     28
_cell_measurement_temperature     170(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.11
_exptl_crystal_size_mid     0.09
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     2.400
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1056
_exptl_absorpt_coefficient_mu     7.641
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_absorpt_correction_T_min     0.444
_exptl_absorpt_correction_T_max     0.502
_exptl_special_details
;
;
_diffrn_ambient_temperature     170(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     'Stoe IPDS'
_diffrn_measurement_method     φ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13360
_diffrn_reflns_av_R_equivalents     0.0456
_diffrn_reflns_av_sigmaI/netI     0.0343
_diffrn_reflns_theta_min     2.60
_diffrn_reflns_theta_max     27.98
_diffrn_reflns_theta_full     27.98
_diffrn_measured_fraction_theta_max     0.942
_diffrn_measured_fraction_theta_full     0.942
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     none
_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     3523
_reflns_number_gt     2208
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0641
_refine_ls_R_factor_gt     0.0318
_refine_ls_wR_factor_gt     0.0676
_refine_ls_wR_factor_ref     0.0783
_refine_ls_goodness_of_fit_ref     0.925
_refine_ls_restrained_S_all     0.925
_refine_ls_number_reflns     3523
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0395P)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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.609
_refine_diff_density_min     -0.689
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.00093(17)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ag' 'Ag' -0.8971 1.1015
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'IPDS Program Package (Stoe & Cie, 1998)'
_computing_cell_refinement     'IPDS Program Package'
_computing_data_reduction     'IPDS Program Package'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material     'CIFTAB in SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    Ag1 0.85489(5) 0.48457(2) 0.39523(4) 0.03276(13) Uani d . 1 . . Ag
    Ag2 0.64810(5) 0.51009(2) 0.61457(4) 0.03233(12) Uani d . 1 . . Ag
    Br1 0.59663(6) 0.40156(3) 0.40068(5) 0.02656(13) Uani d . 1 . . Br
    Br2 0.89576(6) 0.59790(3) 0.59770(5) 0.02666(13) Uani d . 1 . . Br
    N1 0.7784(5) 0.5661(2) 0.2175(4) 0.0238(8) Uani d . 1 . . N
    C1 0.6405(6) 0.5578(2) 0.1390(5) 0.0256(9) Uani d . 1 . . C
    H1 0.5816 0.5147 0.1512 0.031 Uiso calc R 1 . . H
    C2 0.5806(6) 0.6099(2) 0.0403(4) 0.0247(9) Uani d . 1 . . C
    H2 0.4836 0.6015 -0.0145 0.030 Uiso calc R 1 . . H
    C3 0.6626(6) 0.6741(3) 0.0224(4) 0.0247(10) Uani d . 1 . . C
    C4 0.8053(6) 0.6830(3) 0.1042(5) 0.0285(10) Uani d . 1 . . C
    H4 0.8654 0.7261 0.0954 0.034 Uiso calc R 1 . . H
    C5 0.8590(6) 0.6273(3) 0.1998(5) 0.0268(10) Uani d . 1 . . C
    H5 0.9570 0.6335 0.2542 0.032 Uiso calc R 1 . . H
    C6 0.5975(7) 0.7327(3) -0.0802(5) 0.0391(14) Uani d . 1 . . C
    H6A 0.4984 0.7498 -0.0602 0.059 Uiso calc R 1 . . H
    H6B 0.5834 0.7112 -0.1719 0.059 Uiso calc R 1 . . H
    H6C 0.6682 0.7751 -0.0751 0.059 Uiso calc R 1 . . H
    N11 0.7301(5) 0.4303(2) 0.7932(4) 0.0224(8) Uani d . 1 . . N
    C11 0.7008(6) 0.3573(2) 0.7799(4) 0.0241(10) Uani d . 1 . . C
    H11 0.6448 0.3399 0.6961 0.029 Uiso calc R 1 . . H
    C12 0.7476(6) 0.3053(2) 0.8821(4) 0.0250(10) Uani d . 1 . . C
    H12 0.7255 0.2538 0.8662 0.030 Uiso calc R 1 . . H
    C13 0.8269(6) 0.3284(3) 1.0075(5) 0.0257(10) Uani d . 1 . . C
    C14 0.8568(6) 0.4045(2) 1.0217(4) 0.0240(9) Uani d . 1 . . C
    H14 0.9107 0.4233 1.1053 0.029 Uiso calc R 1 . . H
    C15 0.8087(5) 0.4531(2) 0.9148(4) 0.0215(9) Uani d . 1 . . C
    H15 0.8318 0.5047 0.9273 0.026 Uiso calc R 1 . . H
    C16 0.8773(7) 0.2746(3) 1.1210(5) 0.0389(13) Uani d . 1 . . C
    H16A 0.8436 0.2241 1.0921 0.058 Uiso calc R 1 . . H
    H16B 0.8321 0.2890 1.2006 0.058 Uiso calc R 1 . . H
    H16C 0.9892 0.2756 1.1446 0.058 Uiso calc R 1 . . H
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
    Ag1 0.0301(3) 0.0326(2) 0.0324(2) 0.00621(17) -0.00425(17) 0.00059(15)
    Ag2 0.0326(3) 0.0283(2) 0.0347(2) 0.00393(17) 0.00147(17) 0.00641(14)
    Br1 0.0248(3) 0.0218(2) 0.0311(2) 0.00221(17) -0.0012(2) -0.00182(17)
    Br2 0.0222(3) 0.0217(2) 0.0343(3) 0.00100(17) -0.0004(2) -0.00518(17)
    N1 0.021(2) 0.0229(19) 0.0256(19) 0.0008(16) -0.0004(16) -0.0018(14)
    C1 0.021(3) 0.025(2) 0.030(2) 0.0006(18) 0.0001(19) -0.0004(17)
    C2 0.023(3) 0.024(2) 0.026(2) 0.0026(17) -0.0005(18) -0.0034(16)
    C3 0.025(3) 0.027(2) 0.023(2) 0.0029(18) 0.0074(18) 0.0019(16)
    C4 0.023(3) 0.028(2) 0.035(2) -0.0063(19) 0.006(2) -0.0014(18)
    C5 0.018(3) 0.032(2) 0.028(2) -0.0022(19) -0.0013(19) -0.0048(18)
    C6 0.045(4) 0.031(3) 0.040(3) -0.003(2) 0.004(3) 0.014(2)
    N11 0.023(2) 0.0226(18) 0.0218(17) 0.0011(16) 0.0046(16) 0.0029(14)
    C11 0.028(3) 0.021(2) 0.022(2) -0.0027(18) 0.0011(18) -0.0033(15)
    C12 0.027(3) 0.018(2) 0.029(2) 0.0001(17) 0.0030(19) 0.0035(16)
    C13 0.020(3) 0.029(2) 0.028(2) 0.0022(19) 0.0029(19) 0.0042(17)
    C14 0.023(3) 0.026(2) 0.0221(19) -0.0037(17) 0.0026(18) -0.0019(16)
    C15 0.020(3) 0.0203(19) 0.0239(19) -0.0028(15) 0.0012(17) -0.0058(15)
    C16 0.043(4) 0.037(3) 0.032(3) 0.000(2) -0.008(2) 0.011(2)
_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
    Ag1 N1 . 2.307(4) y
    Ag1 Br2 3_766 2.6460(7) y
    Ag1 Br1 . 2.7340(7) y
    Ag1 Br2 . 2.8397(6) y
    Ag1 Ag1 3_766 3.0792(8) y
    Ag1 Ag2 . 3.1078(6) y
    Ag2 N11 . 2.302(4) y
    Ag2 Br1 3_666 2.6654(7) y
    Ag2 Br2 . 2.7245(7) y
    Ag2 Br1 . 2.8620(6) y
    Ag2 Ag2 3_666 3.1982(9) y
    Br1 Ag2 3_666 2.6654(7) n
    Br2 Ag1 3_766 2.6460(7) n
    N1 C5 . 1.334(6) n
    N1 C1 . 1.344(6) n
    C1 C2 . 1.395(6) n
    C1 H1 . 0.9500 n
    C2 C3 . 1.386(7) n
    C2 H2 . 0.9500 n
    C3 C4 . 1.394(7) n
    C3 C6 . 1.509(7) n
    C4 C5 . 1.405(7) n
    C4 H4 . 0.9500 n
    C5 H5 . 0.9500 n
    C6 H6A . 0.9800 n
    C6 H6B . 0.9800 n
    C6 H6C . 0.9800 n
    N11 C11 . 1.332(6) n
    N11 C15 . 1.356(6) n
    C11 C12 . 1.391(6) n
    C11 H11 . 0.9500 n
    C12 C13 . 1.390(6) n
    C12 H12 . 0.9500 n
    C13 C14 . 1.389(6) n
    C13 C16 . 1.495(7) n
    C14 C15 . 1.385(6) n
    C14 H14 . 0.9500 n
    C15 H15 . 0.9500 n
    C16 H16A . 0.9800 n
    C16 H16B . 0.9800 n
    C16 H16C . 0.9800 n
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 Ag1 Br2 . 3_766 120.68(10) y
    N1 Ag1 Br1 . . 102.63(11) y
    Br2 Ag1 Br1 3_766 . 113.166(18) y
    N1 Ag1 Br2 . . 94.61(9) y
    Br2 Ag1 Br2 3_766 . 111.811(19) y
    Br1 Ag1 Br2 . . 112.45(2) y
    N1 Ag1 Ag1 . 3_766 120.83(10) y
    Br2 Ag1 Ag1 3_766 3_766 58.891(18) y
    Br1 Ag1 Ag1 . 3_766 133.65(2) y
    Br2 Ag1 Ag1 . 3_766 52.920(16) y
    N1 Ag1 Ag2 . . 108.33(10) y
    Br2 Ag1 Ag2 3_766 . 130.481(17) y
    Br1 Ag1 Ag2 . . 58.250(15) y
    Br2 Ag1 Ag2 . . 54.302(15) y
    Ag1 Ag1 Ag2 3_766 . 91.131(18) y
    N11 Ag2 Br1 . 3_666 124.10(10) y
    N11 Ag2 Br2 . . 104.56(10) y
    Br1 Ag2 Br2 3_666 . 108.030(18) y
    N11 Ag2 Br1 . . 98.36(9) y
    Br1 Ag2 Br1 3_666 . 109.397(19) y
    Br2 Ag2 Br1 . . 112.05(2) y
    N11 Ag2 Ag1 . . 107.76(10) y
    Br1 Ag2 Ag1 3_666 . 127.949(17) y
    Br2 Ag2 Ag1 . . 57.825(14) y
    Br1 Ag2 Ag1 . . 54.323(15) y
    N11 Ag2 Ag2 . 3_666 126.68(10) y
    Br1 Ag2 Ag2 3_666 3_666 57.575(17) y
    Br2 Ag2 Ag2 . 3_666 126.43(2) y
    Br1 Ag2 Ag2 . 3_666 51.822(16) y
    Ag1 Ag2 Ag2 . 3_666 89.461(18) y
    Ag2 Br1 Ag1 3_666 . 110.57(2) y
    Ag2 Br1 Ag2 3_666 . 70.603(19) y
    Ag1 Br1 Ag2 . . 67.427(16) y
    Ag1 Br2 Ag2 3_766 . 110.69(2) y
    Ag1 Br2 Ag1 3_766 . 68.189(19) y
    Ag2 Br2 Ag1 . . 67.873(17) y
    C5 N1 C1 . . 118.0(4) n
    C5 N1 Ag1 . . 121.6(3) n
    C1 N1 Ag1 . . 119.9(3) n
    N1 C1 C2 . . 122.5(4) n
    N1 C1 H1 . . 118.7 n
    C2 C1 H1 . . 118.7 n
    C3 C2 C1 . . 119.9(5) n
    C3 C2 H2 . . 120.0 n
    C1 C2 H2 . . 120.0 n
    C2 C3 C4 . . 117.5(4) n
    C2 C3 C6 . . 120.9(5) n
    C4 C3 C6 . . 121.6(5) n
    C3 C4 C5 . . 119.2(4) n
    C3 C4 H4 . . 120.4 n
    C5 C4 H4 . . 120.4 n
    N1 C5 C4 . . 122.8(5) n
    N1 C5 H5 . . 118.6 n
    C4 C5 H5 . . 118.6 n
    C3 C6 H6A . . 109.5 n
    C3 C6 H6B . . 109.5 n
    H6A C6 H6B . . 109.5 n
    C3 C6 H6C . . 109.5 n
    H6A C6 H6C . . 109.5 n
    H6B C6 H6C . . 109.5 n
    C11 N11 C15 . . 116.5(4) n
    C11 N11 Ag2 . . 120.0(3) n
    C15 N11 Ag2 . . 123.6(3) n
    N11 C11 C12 . . 123.6(4) n
    N11 C11 H11 . . 118.2 n
    C12 C11 H11 . . 118.2 n
    C13 C12 C11 . . 120.2(4) n
    C13 C12 H12 . . 119.9 n
    C11 C12 H12 . . 119.9 n
    C14 C13 C12 . . 116.3(4) n
    C14 C13 C16 . . 121.7(5) n
    C12 C13 C16 . . 122.0(4) n
    C15 C14 C13 . . 120.4(4) n
    C15 C14 H14 . . 119.8 n
    C13 C14 H14 . . 119.8 n
    N11 C15 C14 . . 123.0(4) n
    N11 C15 H15 . . 118.5 n
    C14 C15 H15 . . 118.5 n
    C13 C16 H16A . . 109.5 n
    C13 C16 H16B . . 109.5 n
    H16A C16 H16B . . 109.5 n
    C13 C16 H16C . . 109.5 n
    H16A C16 H16C . . 109.5 n
    H16B C16 H16C . . 109.5 n
data_global
_journal_date_recd_electronic     2004-10-04
_journal_date_accepted     2004-10-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue     11
_journal_page_first     m1608
_journal_page_last     m1610
_journal_paper_category     EM
_publ_contact_author
;
      Christian Näther
      Institut für Anorganische Chemie
      Christian-Albrechts-Universität Kiel
      Olshausenstr. 40
      D-24098 Kiel
      Germany
;
_publ_contact_author_email     cnaether@ac.uni-kiel.de
_publ_contact_author_fax     '(+)431-880-1520'
_publ_contact_author_phone     '(+)431-880-2092'
_publ_section_title
;
catena-Poly[[(4-methylpyridine-\kN)silver(I)]-μ₃bromo]
;
loop_
    _publ_author_name
    _publ_author_address
    'Näther, Christian'
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Olshausenstraße 40
D-24098 Kiel
Germany
;
    'Beck, Andreas'
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Olshausenstraße 40
D-24098 Kiel
Germany
;
