#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/66/2216607.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_2216607
loop_
_publ_author_name
'Yan-Si Jiang'
'Hua-Gang Yao'
'Long-Jiang Zou'
'Yong-Lin An'
_publ_section_title
Tetrakis(2,2'-bipyridine)-1κ⁴N,N';4κ⁴N,N'-hexa-μ-iodido-1:2κ⁴I:I;2:3κ⁴I:I;3:4κ⁴I:I-1,4-dicadmium(II)-2,3-disilver(I)
_journal_coeditor_code           KP2139
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2880
_journal_page_last               m2880
_journal_paper_doi               10.1107/S1600536807052841
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 Cd2 I6 (C10 H8 N2)4]'
_chemical_formula_moiety         'C40 H32 Ag2 Cd2 I6 N8'
_chemical_formula_sum            'C40 H32 Ag2 Cd2 I6 N8'
_chemical_formula_weight         1826.68
_chemical_name_systematic
;
Tetrakis(2,2-bipyridine)-1κ⁴N,N';4κ⁴N,N'-
hexa-μ-iodido-1:2κ⁴I:I;2:3κ⁴I:I;3:4κ⁴I:I-
1,4-dicadmium(II)-2,3-disilver(I)(Ag---Ag)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.374(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9170(6)
_cell_length_b                   21.5098(15)
_cell_length_c                   12.8527(9)
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.46
_cell_volume                     2458.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SMART
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14678
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.443
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.020
_refine_ls_extinction_coef       0.0073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+1.6703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                4890
_reflns_number_total             6188
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216607
_cod_database_fobs_code          2216607
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'
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
Cd Cd1 0.82840(5) 0.162316(19) 0.20025(3) 0.04285(13) Uani d . 1
I I1 0.68673(5) 0.04486(2) 0.25574(3) 0.06171(15) Uani d . 1
I I2 0.98594(5) 0.18259(2) 0.39736(3) 0.05907(15) Uani d . 1
I I3 0.80925(5) 0.01176(2) 0.60922(3) 0.05752(15) Uani d . 1
Ag Ag1 0.92118(7) 0.05126(3) 0.42222(4) 0.06661(17) Uani d . 1
N N1 0.8859(7) 0.2636(3) 0.1342(4) 0.0571(13) Uani d . 1
N N2 0.6309(6) 0.2308(3) 0.2223(4) 0.0583(14) Uani d . 1
N N3 1.0127(5) 0.1145(2) 0.1076(4) 0.0456(11) Uani d . 1
N N4 0.7331(6) 0.1421(2) 0.0239(4) 0.0494(11) Uani d . 1
C C1 0.7836(9) 0.3074(3) 0.1394(5) 0.0608(18) Uani d . 1
C C2 0.8089(12) 0.3669(4) 0.1002(7) 0.087(3) Uani d . 1
H H2A 0.7350 0.3973 0.1027 0.104 Uiso calc R 1
C C3 0.9371(15) 0.3803(5) 0.0595(9) 0.111(4) Uani d . 1
H H3A 0.9542 0.4203 0.0354 0.134 Uiso calc R 1
C C4 1.0433(14) 0.3358(5) 0.0530(8) 0.099(3) Uani d . 1
H H4A 1.1337 0.3442 0.0243 0.118 Uiso calc R 1
C C5 1.0125(10) 0.2774(4) 0.0907(6) 0.078(2) Uani d . 1
H H5A 1.0838 0.2462 0.0854 0.094 Uiso calc R 1
C C6 0.6409(8) 0.2892(3) 0.1866(5) 0.0616(18) Uani d . 1
C C7 0.5247(13) 0.3303(5) 0.1890(7) 0.095(3) Uani d . 1
H H7A 0.5325 0.3705 0.1634 0.113 Uiso calc R 1
C C8 0.3968(15) 0.3105(6) 0.2302(9) 0.108(4) Uani d . 1
H H8A 0.3153 0.3374 0.2310 0.129 Uiso calc R 1
C C9 0.3850(10) 0.2524(7) 0.2702(8) 0.106(4) Uani d . 1
H H9A 0.2980 0.2396 0.2996 0.128 Uiso calc R 1
C C10 0.5080(9) 0.2125(5) 0.2658(7) 0.080(2) Uani d . 1
H H10A 0.5037 0.1727 0.2937 0.096 Uiso calc R 1
C C11 0.5951(8) 0.1549(4) -0.0136(5) 0.0624(17) Uani d . 1
H H11A 0.5384 0.1823 0.0234 0.075 Uiso calc R 1
C C12 0.5298(9) 0.1296(4) -0.1058(6) 0.072(2) Uani d . 1
H H12A 0.4315 0.1392 -0.1297 0.086 Uiso calc R 1
C C13 0.6148(10) 0.0904(4) -0.1598(5) 0.073(2) Uani d . 1
H H13A 0.5751 0.0727 -0.2219 0.087 Uiso calc R 1
C C14 0.7597(9) 0.0772(4) -0.1222(5) 0.0649(18) Uani d . 1
H H14A 0.8182 0.0499 -0.1579 0.078 Uiso calc R 1
C C15 0.8172(7) 0.1048(3) -0.0312(4) 0.0465(13) Uani d . 1
C C16 1.1535(7) 0.1061(3) 0.1497(6) 0.0584(15) Uani d . 1
H H16A 1.1784 0.1189 0.2179 0.070 Uiso calc R 1
C C17 1.2614(9) 0.0791(4) 0.0943(7) 0.071(2) Uani d . 1
H H17A 1.3587 0.0741 0.1247 0.086 Uiso calc R 1
C C18 1.2264(9) 0.0599(4) -0.0041(7) 0.074(2) Uani d . 1
H H18A 1.2998 0.0416 -0.0417 0.089 Uiso calc R 1
C C19 1.0838(9) 0.0669(3) -0.0490(6) 0.068(2) Uani d . 1
H H19A 1.0582 0.0532 -0.1167 0.081 Uiso calc R 1
C C20 0.9763(7) 0.0957(3) 0.0103(4) 0.0483(13) 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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
N2 Cd1 N3 . . 155.03(18) y
N2 Cd1 N4 . . 90.75(18) y
N3 Cd1 N4 . . 69.61(17) y
N2 Cd1 N1 . . 69.7(2) y
N3 Cd1 N1 . . 92.37(19) y
N4 Cd1 N1 . . 84.32(17) y
N2 Cd1 I2 . . 96.99(13) ?
N3 Cd1 I2 . . 101.70(12) ?
N4 Cd1 I2 . . 171.04(13) y
N1 Cd1 I2 . . 94.10(13) ?
N2 Cd1 I1 . . 99.88(16) ?
N3 Cd1 I1 . . 94.44(12) ?
N4 Cd1 I1 . . 86.86(12) y
N1 Cd1 I1 . . 166.23(14) ?
I2 Cd1 I1 . . 96.217(17) y
Cd1 I2 Ag1 . . 81.934(18) ?
Ag1 I3 Ag1 . 3_756 70.08(2) y
Ag1 I1 Cd1 . . 80.672(18) ?
I3 Ag1 I3 . 3_756 109.92(2) ?
I3 Ag1 I1 . . 109.69(2) y
I3 Ag1 I1 3_756 . 116.74(2) ?
I3 Ag1 I2 . . 118.40(2) y
I3 Ag1 I2 3_756 . 105.86(2) ?
I1 Ag1 I2 . . 95.96(2) y
I3 Ag1 Ag1 . 3_756 55.135(19) ?
I3 Ag1 Ag1 3_756 3_756 54.790(19) ?
I1 Ag1 Ag1 . 3_756 133.27(3) ?
I2 Ag1 Ag1 . 3_756 130.68(3) ?
C20 N3 C16 . . 119.5(5) ?
C20 N3 Cd1 . . 118.8(4) ?
C16 N3 Cd1 . . 121.8(4) ?
C11 N4 C15 . . 118.6(6) ?
C11 N4 Cd1 . . 124.2(4) ?
C15 N4 Cd1 . . 115.9(4) ?
C10 N2 C6 . . 120.0(7) ?
C10 N2 Cd1 . . 121.3(6) ?
C6 N2 Cd1 . . 118.7(5) ?
C1 N1 C5 . . 118.3(7) ?
C1 N1 Cd1 . . 117.6(5) ?
C5 N1 Cd1 . . 124.1(5) ?
N4 C15 C14 . . 121.4(6) ?
N4 C15 C20 . . 116.5(5) ?
C14 C15 C20 . . 122.1(6) ?
N2 C6 C7 . . 121.9(9) ?
N2 C6 C1 . . 117.5(5) ?
C7 C6 C1 . . 120.5(9) ?
N3 C20 C19 . . 120.9(6) ?
N3 C20 C15 . . 117.0(5) ?
C19 C20 C15 . . 122.1(6) ?
N1 C1 C2 . . 120.3(8) ?
N1 C1 C6 . . 116.4(6) ?
C2 C1 C6 . . 123.2(7) ?
N3 C16 C17 . . 121.4(7) ?
C13 C14 C15 . . 119.3(7) ?
C18 C19 C20 . . 118.0(7) ?
N4 C11 C12 . . 123.3(8) ?
C17 C18 C19 . . 120.4(7) ?
C18 C17 C16 . . 119.8(8) ?
C13 C12 C11 . . 117.7(8) ?
N1 C5 C4 . . 123.2(10) ?
C12 C13 C14 . . 119.6(6) ?
N2 C10 C9 . . 120.7(10) ?
C8 C7 C6 . . 117.7(11) ?
C3 C2 C1 . . 120.5(9) ?
C8 C9 C10 . . 117.8(10) ?
C9 C8 C7 . . 121.8(10) ?
C2 C3 C4 . . 119.9(9) ?
C3 C4 C5 . . 117.6(11) ?
H2A C2 C1 . . 118.70 ?
H2A C2 C3 . . 120.25 ?
H3A C3 C2 . . 118.67 ?
H3A C3 C4 . . 118.70 ?
H4A C4 C3 . . 120.25 ?
H4A C4 C5 . . 120.22 ?
H5A C5 C4 . . 120.69 ?
H5A C5 N1 . . 120.71 ?
H7A C7 C6 . . 118.22 ?
H7A C7 C8 . . 118.28 ?
H8A C8 C7 . . 118.38 ?
H8A C8 C9 . . 118.39 ?
H9A C9 C8 . . 120.51 ?
H9A C9 C10 . . 120.52 ?
H10A C10 C9 . . 120.59 ?
H10A C10 N2 . . 120.64 ?
H11A C11 N4 . . 120.53 ?
H11A C11 C12 . . 120.57 ?
H12A C12 C11 . . 118.34 ?
H12A C12 C13 . . 118.41 ?
H13A C13 C12 . . 118.67 ?
H13A C13 C14 . . 118.70 ?
H14A C14 C13 . . 120.25 ?
H14A C14 C15 . . 120.22 ?
H16A C16 N3 . . 120.69 ?
H16A C16 C17 . . 120.71 ?
H17A C17 C16 . . 118.22 ?
H17A C17 C18 . . 118.28 ?
H18A C18 C17 . . 118.38 ?
H18A C18 C19 . . 118.39 ?
H19A C19 C18 . . 120.51 ?
H19A C19 C20 . . 120.52 ?
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
Cd1 N1 . 2.407(6) y
Cd1 N2 . 2.331(5) y
Cd1 N3 . 2.339(4) y
Cd1 N4 . 2.399(5) y
Cd1 I2 . 2.8352(6) y
Cd1 I1 . 2.9368(6) y
I2 Ag1 . 2.9058(8) y
I3 Ag1 . 2.8036(7) y
I3 Ag1 3_756 2.8155(7) ?
I1 Ag1 . 2.8784(7) y
Ag1 I3 3_756 2.8155(7) ?
Ag1 Ag1 3_756 3.2260(11) y
N3 C20 . 1.332(7) ?
N3 C16 . 1.341(8) ?
N4 C11 . 1.317(8) ?
N4 C15 . 1.337(8) ?
N2 C10 . 1.328(9) ?
N2 C6 . 1.341(9) ?
N1 C1 . 1.316(9) ?
N1 C5 . 1.332(9) ?
C15 C14 . 1.376(9) ?
C15 C20 . 1.489(9) ?
C6 C7 . 1.365(10) ?
C6 C1 . 1.503(11) ?
C20 C19 . 1.412(9) ?
C1 C2 . 1.400(11) ?
C16 C17 . 1.369(10) ?
C14 C13 . 1.374(11) ?
C19 C18 . 1.364(12) ?
C11 C12 . 1.391(10) ?
C18 C17 . 1.344(12) ?
C12 C13 . 1.359(12) ?
C5 C4 . 1.381(12) ?
C10 C9 . 1.397(12) ?
C7 C8 . 1.362(16) ?
C2 C3 . 1.325(15) ?
C9 C8 . 1.358(17) ?
C3 C4 . 1.353(17) ?
C1 H1A . 0.930 ?
C2 H2A . 0.930 ?
C3 H3A . 0.930 ?
C4 H4A . 0.930 ?
C5 H5A . 0.930 ?
C6 H6A . 0.930 ?
C7 H7A . 0.930 ?
C8 H8A . 0.930 ?
C9 H9A . 0.930 ?
C10 H10A . 0.930 ?
C11 H11A . 0.930 ?
C12 H12A . 0.930 ?
C13 H13A . 0.930 ?
C14 H14A . 0.930 ?
C15 H15A . 0.930 ?
C16 H16A . 0.930 ?
C17 H17A . 0.930 ?
C18 H18A . 0.930 ?
C19 H19A . 0.930 ?
C20 H20A . 0.930 ?
