#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224599.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_2224599
loop_
_publ_author_name
'Zhu, Hai-Bin'
_publ_section_title
catena-Poly[[diiodidocadmium(II)]-μ-4,4'-di-4-pyridyl-2,2'-disulfanediyldipyrimidine]
_journal_coeditor_code           CV2663
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_paper_doi               10.1107/S1600536809051162
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd I2 (C18 H12 N6 S2)]'
_chemical_formula_moiety         'C18 H12 Cd I2 N6 S2'
_chemical_formula_sum            'C18 H12 Cd I2 N6 S2'
_chemical_formula_weight         742.69
_chemical_name_systematic
;
catena-Poly[[diiodidocadmium(II)]-μ-4,4'-di-4-pyridyl-2,2'-
disulfanediyldipyrimidine]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.1330(10)
_cell_angle_beta                 109.8860(10)
_cell_angle_gamma                97.7260(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0145(7)
_cell_length_b                   10.7294(8)
_cell_length_c                   11.7217(9)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.26
_cell_volume                     1166.81(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.777
_exptl_absorpt_correction_T_max  28.9
_exptl_absorpt_correction_T_min  1.9
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0273
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                3073
_reflns_number_total             4037
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2663.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224599
_cod_database_fobs_code          2224599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I I2 1.04050(3) 0.30244(3) -0.04759(3) 0.06234(11) Uani d . 1 . .
I I1 0.58853(3) 0.01728(3) -0.20478(3) 0.07768(13) Uani d . 1 . .
Cd Cd1 0.80005(3) 0.17348(3) -0.02843(3) 0.05367(11) Uani d . 1 . .
S S1 0.66738(13) 0.72678(11) 0.58132(11) 0.0647(3) Uani d . 1 . .
S S2 0.83801(13) 0.63432(12) 0.62502(11) 0.0666(3) Uani d . 1 . .
N N1 0.6891(4) 0.3069(3) 0.0542(3) 0.0487(9) Uani d . 1 . .
N N2 0.6043(3) 0.5841(3) 0.3679(3) 0.0466(8) Uani d . 1 . .
N N3 0.4190(4) 0.6770(3) 0.4080(4) 0.0593(10) Uani d . 1 . .
C C6 0.5105(4) 0.5314(3) 0.2591(4) 0.0426(10) Uani d . 1 . .
C C4 0.7136(4) 0.4798(4) 0.2009(4) 0.0526(11) Uani d . 1 . .
H H4A 0.7736 0.5465 0.2565 0.063 Uiso calc R 1 . .
C C9 0.5529(4) 0.6526(4) 0.4357(4) 0.0508(11) Uani d . 1 . .
C C8 0.3282(5) 0.6238(4) 0.2986(5) 0.0618(13) Uani d . 1 . .
H H8A 0.2334 0.6379 0.2739 0.074 Uiso calc R 1 . .
C C3 0.7684(4) 0.4046(4) 0.1332(4) 0.0523(11) Uani d . 1 . .
H H3B 0.8655 0.4238 0.1437 0.063 Uiso calc R 1 . .
C C5 0.5695(4) 0.4544(3) 0.1849(4) 0.0423(10) Uani d . 1 . .
C C2 0.5492(5) 0.2843(4) 0.0378(4) 0.0632(13) Uani d . 1 . .
H H2B 0.4911 0.2178 -0.0191 0.076 Uiso calc R 1 . .
C C1 0.4868(5) 0.3542(4) 0.1005(4) 0.0606(13) Uani d . 1 . .
H H1A 0.3889 0.3343 0.0864 0.073 Uiso calc R 1 . .
C C7 0.3683(4) 0.5492(4) 0.2207(4) 0.0530(11) Uani d . 1 . .
H H7A 0.3026 0.5122 0.1454 0.064 Uiso calc R 1 . .
N N5 0.9147(3) 0.7871(3) 0.4735(3) 0.0474(8) Uani d . 1 . .
C C13 1.0157(4) 0.8354(4) 0.4271(4) 0.0493(11) Uani d . 1 . .
C C14 0.9704(4) 0.9207(4) 0.3321(4) 0.0459(10) Uani d . 1 . .
C C10 0.9551(5) 0.7070(4) 0.5546(4) 0.0571(12) Uani d . 1 . .
N N4 1.0789(5) 0.6629(4) 0.5948(4) 0.0815(13) Uani d . 1 . .
C C18 1.0671(4) 0.9895(4) 0.2893(4) 0.0548(12) Uani d . 1 . .
H H18A 1.1651 0.9878 0.3252 0.066 Uiso calc R 1 . .
C C15 0.8267(5) 0.9313(4) 0.2767(5) 0.0637(13) Uani d . 1 . .
H H15A 0.7576 0.8889 0.3036 0.076 Uiso calc R 1 . .
C C12 1.1494(5) 0.7979(5) 0.4649(5) 0.0737(14) Uani d . 1 . .
H H12A 1.2198 0.8306 0.4345 0.088 Uiso calc R 1 . .
C C11 1.1754(6) 0.7115(6) 0.5484(5) 0.0934(18) Uani d . 1 . .
H H11A 1.2650 0.6856 0.5736 0.112 Uiso calc R 1 . .
C C17 1.0191(5) 1.0597(4) 0.1950(5) 0.0566(12) Uani d . 1 . .
H H17A 1.0864 1.1044 0.1676 0.068 Uiso calc R 1 . .
N N6 0.8813(4) 1.0678(3) 0.1399(3) 0.0537(9) Uani d . 1 . .
C C16 0.7870(5) 1.0040(4) 0.1829(5) 0.0697(14) Uani d . 1 . .
H H16A 0.6900 1.0097 0.1470 0.084 Uiso calc R 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 Cd1 N6 . 1_545 96.12(11) ?
N1 Cd1 I1 . . 106.24(9) ?
N6 Cd1 I1 1_545 . 108.88(8) ?
N1 Cd1 I2 . . 109.95(8) ?
N6 Cd1 I2 1_545 . 104.57(8) ?
I1 Cd1 I2 . . 126.810(15) ?
C9 S1 S2 . . 104.45(14) ?
C10 S2 S1 . . 106.08(18) ?
C3 N1 C2 . . 117.0(3) ?
C3 N1 Cd1 . . 119.2(2) ?
C2 N1 Cd1 . . 123.3(3) ?
C9 N2 C6 . . 116.3(3) ?
C9 N3 C8 . . 114.5(3) ?
N2 C6 C7 . . 121.2(3) ?
N2 C6 C5 . . 115.6(3) ?
C7 C6 C5 . . 123.3(4) ?
C5 C4 C3 . . 119.2(4) ?
C5 C4 H4A . . 120.4 ?
C3 C4 H4A . . 120.4 ?
N2 C9 N3 . . 127.8(4) ?
N2 C9 S1 . . 120.2(3) ?
N3 C9 S1 . . 112.0(3) ?
N3 C8 C7 . . 123.1(4) ?
N3 C8 H8A . . 118.4 ?
C7 C8 H8A . . 118.4 ?
N1 C3 C4 . . 123.3(4) ?
N1 C3 H3B . . 118.4 ?
C4 C3 H3B . . 118.4 ?
C4 C5 C1 . . 117.2(3) ?
C4 C5 C6 . . 119.8(4) ?
C1 C5 C6 . . 122.9(3) ?
N1 C2 C1 . . 123.2(4) ?
N1 C2 H2B . . 118.4 ?
C1 C2 H2B . . 118.4 ?
C2 C1 C5 . . 120.0(4) ?
C2 C1 H1A . . 120.0 ?
C5 C1 H1A . . 120.0 ?
C8 C7 C6 . . 117.1(4) ?
C8 C7 H7A . . 121.4 ?
C6 C7 H7A . . 121.4 ?
C10 N5 C13 . . 115.5(4) ?
N5 C13 C12 . . 119.8(4) ?
N5 C13 C14 . . 116.3(4) ?
C12 C13 C14 . . 123.7(4) ?
C18 C14 C15 . . 116.6(4) ?
C18 C14 C13 . . 122.1(4) ?
C15 C14 C13 . . 121.3(4) ?
N5 C10 N4 . . 129.3(4) ?
N5 C10 S2 . . 121.9(3) ?
N4 C10 S2 . . 108.7(4) ?
C11 N4 C10 . . 114.0(5) ?
C17 C18 C14 . . 120.1(4) ?
C17 C18 H18A . . 120.0 ?
C14 C18 H18A . . 120.0 ?
C16 C15 C14 . . 119.9(4) ?
C16 C15 H15A . . 120.1 ?
C14 C15 H15A . . 120.1 ?
C11 C12 C13 . . 118.2(4) ?
C11 C12 H12A . . 120.9 ?
C13 C12 H12A . . 120.9 ?
N4 C11 C12 . . 123.1(5) ?
N4 C11 H11A . . 118.5 ?
C12 C11 H11A . . 118.5 ?
N6 C17 C18 . . 123.5(4) ?
N6 C17 H17A . . 118.2 ?
C18 C17 H17A . . 118.2 ?
C17 N6 C16 . . 116.9(4) ?
C17 N6 Cd1 . 1_565 123.1(3) ?
C16 N6 Cd1 . 1_565 119.9(3) ?
N6 C16 C15 . . 123.0(4) ?
N6 C16 H16A . . 118.5 ?
C15 C16 H16A . . 118.5 ?
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
I2 Cd1 . 2.6962(4) ?
I1 Cd1 . 2.6938(5) ?
Cd1 N1 . 2.287(3) ?
Cd1 N6 1_545 2.290(4) ?
S1 C9 . 1.771(4) ?
S1 S2 . 2.0205(19) ?
S2 C10 . 1.774(4) ?
N1 C3 . 1.326(5) ?
N1 C2 . 1.334(5) ?
N2 C9 . 1.325(4) ?
N2 C6 . 1.338(5) ?
N3 C9 . 1.334(5) ?
N3 C8 . 1.336(5) ?
C6 C7 . 1.383(5) ?
C6 C5 . 1.480(5) ?
C4 C5 . 1.378(5) ?
C4 C3 . 1.388(5) ?
C4 H4A . 0.9300 ?
C8 C7 . 1.376(5) ?
C8 H8A . 0.9300 ?
C3 H3B . 0.9300 ?
C5 C1 . 1.381(5) ?
C2 C1 . 1.367(5) ?
C2 H2B . 0.9300 ?
C1 H1A . 0.9300 ?
C7 H7A . 0.9300 ?
N5 C10 . 1.314(5) ?
N5 C13 . 1.360(5) ?
C13 C12 . 1.383(6) ?
C13 C14 . 1.470(6) ?
C14 C18 . 1.383(5) ?
C14 C15 . 1.386(6) ?
C10 N4 . 1.330(6) ?
N4 C11 . 1.325(6) ?
C18 C17 . 1.359(6) ?
C18 H18A . 0.9300 ?
C15 C16 . 1.362(6) ?
C15 H15A . 0.9300 ?
C12 C11 . 1.370(7) ?
C12 H12A . 0.9300 ?
C11 H11A . 0.9300 ?
C17 N6 . 1.326(5) ?
C17 H17A . 0.9300 ?
N6 C16 . 1.343(5) ?
N6 Cd1 1_565 2.290(4) ?
C16 H16A . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 S1 S2 C10 . . . . 84.1(2) ?
N6 Cd1 N1 C3 1_545 . . . 76.8(3) ?
I1 Cd1 N1 C3 . . . . -171.5(3) ?
I2 Cd1 N1 C3 . . . . -31.2(3) ?
N6 Cd1 N1 C2 1_545 . . . -95.6(4) ?
I1 Cd1 N1 C2 . . . . 16.2(4) ?
I2 Cd1 N1 C2 . . . . 156.5(3) ?
C9 N2 C6 C7 . . . . 0.4(5) ?
C9 N2 C6 C5 . . . . -179.5(3) ?
C6 N2 C9 N3 . . . . -1.0(6) ?
C6 N2 C9 S1 . . . . -180.0(3) ?
C8 N3 C9 N2 . . . . 0.6(6) ?
C8 N3 C9 S1 . . . . 179.6(3) ?
S2 S1 C9 N2 . . . . -18.5(3) ?
S2 S1 C9 N3 . . . . 162.4(3) ?
C9 N3 C8 C7 . . . . 0.4(6) ?
C2 N1 C3 C4 . . . . 2.3(6) ?
Cd1 N1 C3 C4 . . . . -170.5(3) ?
C5 C4 C3 N1 . . . . -1.2(6) ?
C3 C4 C5 C1 . . . . -0.3(6) ?
C3 C4 C5 C6 . . . . 178.2(4) ?
N2 C6 C5 C4 . . . . -26.6(5) ?
C7 C6 C5 C4 . . . . 153.5(4) ?
N2 C6 C5 C1 . . . . 151.8(4) ?
C7 C6 C5 C1 . . . . -28.1(6) ?
C3 N1 C2 C1 . . . . -2.0(7) ?
Cd1 N1 C2 C1 . . . . 170.5(4) ?
N1 C2 C1 C5 . . . . 0.6(7) ?
C4 C5 C1 C2 . . . . 0.6(6) ?
C6 C5 C1 C2 . . . . -177.9(4) ?
N3 C8 C7 C6 . . . . -1.0(6) ?
N2 C6 C7 C8 . . . . 0.5(6) ?
C5 C6 C7 C8 . . . . -179.6(4) ?
C10 N5 C13 C12 . . . . 0.9(6) ?
C10 N5 C13 C14 . . . . 177.3(3) ?
N5 C13 C14 C18 . . . . 171.0(3) ?
C12 C13 C14 C18 . . . . -12.8(6) ?
N5 C13 C14 C15 . . . . -12.1(5) ?
C12 C13 C14 C15 . . . . 164.2(4) ?
C13 N5 C10 N4 . . . . -2.6(7) ?
C13 N5 C10 S2 . . . . -180.0(3) ?
S1 S2 C10 N5 . . . . -11.3(4) ?
S1 S2 C10 N4 . . . . 170.8(3) ?
N5 C10 N4 C11 . . . . 2.6(8) ?
S2 C10 N4 C11 . . . . -179.7(4) ?
C15 C14 C18 C17 . . . . -2.1(6) ?
C13 C14 C18 C17 . . . . 175.0(4) ?
C18 C14 C15 C16 . . . . 1.9(6) ?
C13 C14 C15 C16 . . . . -175.2(4) ?
N5 C13 C12 C11 . . . . 0.5(7) ?
C14 C13 C12 C11 . . . . -175.7(4) ?
C10 N4 C11 C12 . . . . -0.9(8) ?
C13 C12 C11 N4 . . . . -0.4(9) ?
C14 C18 C17 N6 . . . . 0.6(6) ?
C18 C17 N6 C16 . . . . 1.2(6) ?
C18 C17 N6 Cd1 . . . 1_565 -175.0(3) ?
C17 N6 C16 C15 . . . . -1.4(7) ?
Cd1 N6 C16 C15 1_565 . . . 174.9(4) ?
C14 C15 C16 N6 . . . . -0.1(7) ?
