##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-05-23
_journal_date_accepted     2006-06-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     m1565
_journal_page_last     m1566
_journal_paper_category     EM
_journal_coeditor_code     IS2045
_publ_contact_author_name     'Prof. Wang, Da-Qi'
_publ_contact_author_address
;
      Department of Chemistry
      Liaocheng University
      Liaocheng, Shandong 252059
      P.R.China
;
_publ_contact_author_email     wangdqchem@yahoo.com.cn
_publ_contact_author_fax     '0086-635-8239081'
_publ_contact_author_phone     '0086-635-8239081'
_publ_section_title
;\
Bis[3,3'-dimethyl-3,3'-methylenebis(2,3-dihydro-1H-imidazole)]\
disilver(I)(Ag---Ag) dichloride hemihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Da-Qi Wang'
;
 Department of Chemistry
 Liaocheng University
 Liaocheng, Shandong 252059
 People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis[3,3'-dimethyl-3,3'-methylenebis(2,3-dihydro-1H-
imidazole)]disilver(I)(Ag---Ag) dichloride hemihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H24 Ag2 N8 2+, 2Cl -, 0.5H2 O'
_chemical_formula_sum     'C18 H25 Ag2 Cl2 N8 O0.50'
_chemical_formula_iupac     '[Ag2 (C9 H12 N4)2] Cl2, 0.5H2 O'
_chemical_formula_weight     648.10
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.436(3)
_cell_length_b     12.498(4)
_cell_length_c     25.382(8)
_cell_angle_alpha     90.00
_cell_angle_beta     95.702(6)
_cell_angle_gamma     90.00
_cell_volume     2347.3(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4595
_cell_measurement_theta_min     2.293
_cell_measurement_theta_max     27.966
_cell_measurement_temperature     298(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.834
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1284
_exptl_absorpt_coefficient_mu     1.921
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.5447
_exptl_absorpt_correction_T_max     0.8773
_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     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11631
_diffrn_reflns_av_R_equivalents     0.0561
_diffrn_reflns_av_sigmaI/netI     0.0559
_diffrn_reflns_theta_min     2.29
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -30
_diffrn_reflns_limit_l_max     29
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     4076
_reflns_number_gt     2895
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0654
_refine_ls_R_factor_gt     0.0443
_refine_ls_wR_factor_gt     0.1113
_refine_ls_wR_factor_ref     0.1218
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_restrained_S_all     1.036
_refine_ls_number_reflns     4076
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0632P)²+0.2797P] 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     1.590
_refine_diff_density_min     -0.668
_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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_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
    Ag Ag1 -0.00855(7) 0.57564(3) 0.589794(16) 0.04468(17) Uani d . 1 . .
    Ag Ag2 0.22652(6) 0.57933(3) 0.707936(15) 0.04179(16) Uani d . 1 . .
    Cl Cl1 0.5165(2) 0.58662(12) 0.90127(6) 0.0619(4) Uani d . 1 . .
    Cl Cl2 0.3973(2) 1.07330(10) 0.86482(5) 0.0479(4) Uani d . 1 . .
    N N1 -0.1372(6) 0.8003(4) 0.55445(15) 0.0415(11) Uani d . 1 . .
    N N2 0.1315(6) 0.8151(3) 0.59151(15) 0.0325(10) Uani d . 1 . .
    N N3 0.2937(6) 0.8172(3) 0.67768(16) 0.0344(10) Uani d . 1 . .
    N N4 0.2444(6) 0.8053(4) 0.75884(15) 0.0403(11) Uani d . 1 . .
    N N5 -0.1402(6) 0.3505(3) 0.55391(16) 0.0415(11) Uani d . 1 . .
    N N6 0.1203(6) 0.3343(3) 0.59455(15) 0.0358(10) Uani d . 1 . .
    N N7 0.2801(6) 0.3374(3) 0.68209(15) 0.0350(10) Uani d . 1 . .
    N N8 0.2303(6) 0.3570(3) 0.76234(16) 0.0395(11) Uani d . 1 . .
    O O1 0.3895(15) 0.9249(7) 0.5077(4) 0.075(3) Uani d P 0.50 . .
    H H19 0.4251 0.9817 0.5240 0.090 Uiso d PR 0.50 . .
    H H20 0.4628 0.9251 0.4838 0.090 Uiso d PR 0.50 . .
    C C1 0.0002(7) 0.7418(4) 0.57952(18) 0.0338(11) Uani d . 1 . .
    C C2 0.0787(9) 0.9179(4) 0.5743(2) 0.0487(15) Uani d . 1 . .
    H H2 0.1464 0.9805 0.5782 0.058 Uiso calc R 1 . .
    C C3 -0.0910(10) 0.9067(5) 0.5510(2) 0.0542(16) Uani d . 1 . .
    H H3 -0.1637 0.9609 0.5354 0.065 Uiso calc R 1 . .
    C C4 0.2450(7) 0.7464(4) 0.71461(17) 0.0341(11) Uani d . 1 . .
    C C5 0.2895(9) 0.9108(4) 0.7511(2) 0.0483(15) Uani d . 1 . .
    H H5 0.2968 0.9652 0.7761 0.058 Uiso calc R 1 . .
    C C6 0.3207(9) 0.9191(4) 0.6998(2) 0.0463(15) Uani d . 1 . .
    H H6 0.3538 0.9806 0.6825 0.056 Uiso calc R 1 . .
    C C7 -0.3073(9) 0.7541(6) 0.5318(2) 0.0664(19) Uani d . 1 . .
    H H7A -0.3840 0.8098 0.5162 0.100 Uiso calc R 1 . .
    H H7B -0.3660 0.7192 0.5591 0.100 Uiso calc R 1 . .
    H H7C -0.2841 0.7029 0.5051 0.100 Uiso calc R 1 . .
    C C8 0.3031(7) 0.7929(4) 0.62232(18) 0.0369(12) Uani d . 1 . .
    H H8A 0.3339 0.7181 0.6185 0.044 Uiso calc R 1 . .
    H H8B 0.3975 0.8357 0.6089 0.044 Uiso calc R 1 . .
    C C9 0.2013(9) 0.7638(5) 0.8100(2) 0.0627(18) Uani d . 1 . .
    H H9A 0.2098 0.8206 0.8356 0.094 Uiso calc R 1 . .
    H H9B 0.2852 0.7082 0.8215 0.094 Uiso calc R 1 . .
    H H9C 0.0807 0.7355 0.8065 0.094 Uiso calc R 1 . .
    C C10 -0.0040(8) 0.4081(4) 0.57886(19) 0.0361(12) Uani d . 1 . .
    C C11 0.0581(10) 0.2360(4) 0.5803(2) 0.0548(18) Uani d . 1 . .
    H H11 0.1201 0.1724 0.5882 0.066 Uiso calc R 1 . .
    C C12 -0.0995(9) 0.2425(5) 0.5542(2) 0.0547(16) Uani d . 1 . .
    H H12 -0.1699 0.1870 0.5390 0.066 Uiso calc R 1 . .
    C C13 0.2357(7) 0.4118(4) 0.71632(19) 0.0359(12) Uani d . 1 . .
    C C14 0.2740(8) 0.2499(4) 0.7555(2) 0.0493(15) Uani d . 1 . .
    H H14 0.2861 0.1967 0.7812 0.059 Uiso calc R 1 . .
    C C15 0.2946(9) 0.2399(4) 0.7052(2) 0.0507(15) Uani d . 1 . .
    H H15 0.3159 0.1760 0.6881 0.061 Uiso calc R 1 . .
    C C16 -0.3083(9) 0.3977(6) 0.5273(3) 0.0667(19) Uani d . 1 . .
    H H16A -0.3858 0.3415 0.5126 0.100 Uiso calc R 1 . .
    H H16B -0.2786 0.4446 0.4995 0.100 Uiso calc R 1 . .
    H H16C -0.3692 0.4374 0.5526 0.100 Uiso calc R 1 . .
    C C17 0.2921(7) 0.3587(4) 0.62593(19) 0.0370(12) Uani d . 1 . .
    H H17A 0.3876 0.3155 0.6135 0.044 Uiso calc R 1 . .
    H H17B 0.3223 0.4334 0.6212 0.044 Uiso calc R 1 . .
    C C18 0.1868(10) 0.4029(5) 0.8124(2) 0.0612(18) Uani d . 1 . .
    H H18A 0.1928 0.3480 0.8390 0.092 Uiso calc R 1 . .
    H H18B 0.0671 0.4324 0.8080 0.092 Uiso calc R 1 . .
    H H18C 0.2720 0.4583 0.8231 0.092 Uiso calc R 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
    Ag1 C1 . 2.095(5) y
    Ag1 C10 . 2.113(5) y
    Ag1 Ag2 . 3.3179(11) y
    Ag2 C4 . 2.098(5) y
    Ag2 C13 . 2.105(5) y
    N1 C1 . 1.361(6) ?
    N1 C3 . 1.379(7) ?
    N1 C7 . 1.456(7) ?
    N2 C1 . 1.351(6) ?
    N2 C2 . 1.401(6) ?
    N2 C8 . 1.455(6) ?
    N3 C4 . 1.364(6) ?
    N3 C6 . 1.399(6) ?
    N3 C8 . 1.446(6) ?
    N4 C4 . 1.343(6) ?
    N4 C5 . 1.379(7) ?
    N4 C9 . 1.463(7) ?
    N5 C10 . 1.348(6) ?
    N5 C12 . 1.384(7) ?
    N5 C16 . 1.483(7) ?
    N6 C10 . 1.339(6) ?
    N6 C11 . 1.349(6) ?
    N6 C17 . 1.469(6) ?
    N7 C13 . 1.336(6) ?
    N7 C15 . 1.352(6) ?
    N7 C17 . 1.462(6) ?
    N8 C13 . 1.358(6) ?
    N8 C14 . 1.393(7) ?
    N8 C18 . 1.458(7) ?
    O1 H19 . 0.8510 ?
    O1 H20 . 0.8557 ?
    C2 C3 . 1.347(9) ?
    C2 H2 . 0.9300 ?
    C3 H3 . 0.9300 ?
    C5 C6 . 1.348(8) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C11 C12 . 1.290(9) ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
    C14 C15 . 1.306(8) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
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
    C1 Ag1 C10 . . 164.79(19) y
    C1 Ag1 Ag2 . . 94.51(13) y
    C10 Ag1 Ag2 . . 96.81(14) y
    C4 Ag2 C13 . . 168.65(18) y
    C4 Ag2 Ag1 . . 96.39(12) y
    C13 Ag2 Ag1 . . 94.95(13) y
    C1 N1 C3 . . 111.5(5) ?
    C1 N1 C7 . . 123.7(5) ?
    C3 N1 C7 . . 124.7(5) ?
    C1 N2 C2 . . 112.2(4) ?
    C1 N2 C8 . . 124.6(4) ?
    C2 N2 C8 . . 123.0(4) ?
    C4 N3 C6 . . 110.7(4) ?
    C4 N3 C8 . . 125.0(4) ?
    C6 N3 C8 . . 124.2(4) ?
    C4 N4 C5 . . 112.5(4) ?
    C4 N4 C9 . . 124.5(5) ?
    C5 N4 C9 . . 122.9(5) ?
    C10 N5 C12 . . 111.4(5) ?
    C10 N5 C16 . . 124.2(5) ?
    C12 N5 C16 . . 124.4(5) ?
    C10 N6 C11 . . 109.9(5) ?
    C10 N6 C17 . . 123.7(4) ?
    C11 N6 C17 . . 126.2(5) ?
    C13 N7 C15 . . 111.1(4) ?
    C13 N7 C17 . . 123.4(4) ?
    C15 N7 C17 . . 125.3(4) ?
    C13 N8 C14 . . 110.5(4) ?
    C13 N8 C18 . . 125.4(5) ?
    C14 N8 C18 . . 124.2(4) ?
    H19 O1 H20 . . 98.8 ?
    N2 C1 N1 . . 103.5(4) ?
    N2 C1 Ag1 . . 132.4(4) ?
    N1 C1 Ag1 . . 124.0(4) ?
    C3 C2 N2 . . 105.3(5) ?
    C3 C2 H2 . . 127.4 ?
    N2 C2 H2 . . 127.4 ?
    C2 C3 N1 . . 107.5(5) ?
    C2 C3 H3 . . 126.2 ?
    N1 C3 H3 . . 126.2 ?
    N4 C4 N3 . . 104.0(4) ?
    N4 C4 Ag2 . . 127.4(4) ?
    N3 C4 Ag2 . . 127.6(3) ?
    C6 C5 N4 . . 106.2(4) ?
    C6 C5 H5 . . 126.9 ?
    N4 C5 H5 . . 126.9 ?
    C5 C6 N3 . . 106.6(5) ?
    C5 C6 H6 . . 126.7 ?
    N3 C6 H6 . . 126.7 ?
    N1 C7 H7A . . 109.5 ?
    N1 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    N1 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N3 C8 N2 . . 111.0(4) ?
    N3 C8 H8A . . 109.4 ?
    N2 C8 H8A . . 109.4 ?
    N3 C8 H8B . . 109.4 ?
    N2 C8 H8B . . 109.4 ?
    H8A C8 H8B . . 108.0 ?
    N4 C9 H9A . . 109.5 ?
    N4 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    N4 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N6 C10 N5 . . 103.6(4) ?
    N6 C10 Ag1 . . 131.6(4) ?
    N5 C10 Ag1 . . 124.7(4) ?
    C12 C11 N6 . . 110.5(6) ?
    C12 C11 H11 . . 124.8 ?
    N6 C11 H11 . . 124.8 ?
    C11 C12 N5 . . 104.6(5) ?
    C11 C12 H12 . . 127.7 ?
    N5 C12 H12 . . 127.7 ?
    N7 C13 N8 . . 103.8(4) ?
    N7 C13 Ag2 . . 129.4(4) ?
    N8 C13 Ag2 . . 125.8(4) ?
    C15 C14 N8 . . 105.4(5) ?
    C15 C14 H14 . . 127.3 ?
    N8 C14 H14 . . 127.3 ?
    C14 C15 N7 . . 109.0(5) ?
    C14 C15 H15 . . 125.5 ?
    N7 C15 H15 . . 125.5 ?
    N5 C16 H16A . . 109.5 ?
    N5 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    N5 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    N7 C17 N6 . . 110.9(4) ?
    N7 C17 H17A . . 109.5 ?
    N6 C17 H17A . . 109.5 ?
    N7 C17 H17B . . 109.5 ?
    N6 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 108.0 ?
    N8 C18 H18A . . 109.5 ?
    N8 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    N8 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
