#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/60/2226018.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_2226018
loop_
_publ_author_name
'Kalateh, Khadijeh'
'Ahmadi, Roya'
'Amani, Vahid'
_publ_section_title
;
 (4,4'-Dimethyl-2,2'-bipyridine-κ²N,N')(dimethyl
 sulfoxide-κO)diiodidocadmium(II)
;
_journal_coeditor_code           XU2734
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m512
_journal_paper_doi               10.1107/S1600536810012572
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd I2 (C12 H12 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C14 H18 Cd1 I2 N2 O1 S1'
_chemical_formula_sum            'C14 H18 Cd I2 N2 O S'
_chemical_formula_weight         628.58
_chemical_name_systematic
;
(4,4'-Dimethyl-2,2'-bipyridine-κ²N,N')(dimethyl
sulfoxide-κO)diiodidocadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.620(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7290(10)
_cell_length_b                   15.5247(18)
_cell_length_c                   15.1354(17)
_cell_measurement_reflns_used    887
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      1.90
_cell_volume                     2001.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15568
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.280
_exptl_absorpt_correction_T_max  0.055
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.103
_refine_diff_density_min         -2.230
_refine_ls_extinction_coef       0.0171(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0903P)²+1.8883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                4625
_reflns_number_total             5360
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2734.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H18 Cd1 I2 N2 O1 S1'
_cod_database_code               2226018
_cod_database_fobs_code          2226018
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'
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 C1 0.9509(8) 0.7934(4) 0.8795(4) 0.0575(14) Uani d . 1 . .
H H1 0.9529 0.7743 0.8216 0.069 Uiso calc R 1 . .
C C2 1.0322(8) 0.7476(4) 0.9527(5) 0.0596(14) Uani d . 1 . .
H H2 1.0897 0.6991 0.9439 0.071 Uiso calc R 1 . .
C C3 1.0280(8) 0.7741(4) 1.0397(4) 0.0584(14) Uani d . 1 . .
C C4 1.1139(11) 0.7258(6) 1.1206(6) 0.082(2) Uani d . 1 . .
H H4C 1.1322 0.7630 1.1725 0.098 Uiso calc R 1 . .
H H4B 1.2126 0.7060 1.1101 0.098 Uiso calc R 1 . .
H H4A 1.0522 0.6773 1.1313 0.098 Uiso calc R 1 . .
C C5 0.9435(7) 0.8469(4) 1.0476(4) 0.0499(12) Uani d . 1 . .
H H5 0.9383 0.8666 1.1049 0.060 Uiso calc R 1 . .
C C6 0.8651(5) 0.8918(3) 0.9714(3) 0.0385(9) Uani d . 1 . .
C C7 0.7726(5) 0.9709(3) 0.9790(3) 0.0385(9) Uani d . 1 . .
C C8 0.7692(6) 1.0072(4) 1.0620(3) 0.0453(10) Uani d . 1 . .
H H8 0.8262 0.9825 1.1151 0.054 Uiso calc R 1 . .
C C9 0.6794(7) 1.0810(4) 1.0656(4) 0.0488(11) Uani d . 1 . .
C C10 0.6735(10) 1.1201(5) 1.1561(4) 0.0679(17) Uani d . 1 . .
H H10A 0.7188 1.1767 1.1603 0.081 Uiso calc R 1 . .
H H10B 0.7315 1.0846 1.2037 0.081 Uiso calc R 1 . .
H H10C 0.5663 1.1239 1.1617 0.081 Uiso calc R 1 . .
C C11 0.5989(8) 1.1146(4) 0.9857(4) 0.0568(13) Uani d . 1 . .
H H11 0.5372 1.1635 0.9857 0.068 Uiso calc R 1 . .
C C12 0.6086(8) 1.0764(4) 0.9054(4) 0.0545(13) Uani d . 1 . .
H H12 0.5546 1.1013 0.8517 0.065 Uiso calc R 1 . .
C C13 0.411(3) 1.1614(9) 0.6212(9) 0.189(11) Uani d . 1 . .
H H13A 0.3652 1.1675 0.6730 0.227 Uiso calc R 1 . .
H H13B 0.3365 1.1789 0.5677 0.227 Uiso calc R 1 . .
H H13C 0.5029 1.1971 0.6287 0.227 Uiso calc R 1 . .
C C14 0.2811(10) 1.0103(11) 0.5584(6) 0.110(4) Uani d . 1 . .
H H14C 0.2942 0.9510 0.5437 0.132 Uiso calc R 1 . .
H H14B 0.2383 1.0418 0.5040 0.132 Uiso calc R 1 . .
H H14A 0.2108 1.0141 0.5989 0.132 Uiso calc R 1 . .
N N1 0.8687(5) 0.8647(3) 0.8888(3) 0.0471(9) Uani d . 1 . .
N N2 0.6925(5) 1.0048(3) 0.9006(3) 0.0439(9) Uani d . 1 . .
O O1 0.4994(6) 1.0216(4) 0.7072(3) 0.0664(12) Uani d . 1 . .
Cd Cd1 0.72703(5) 0.94561(3) 0.76515(2) 0.04529(16) Uani d . 1 . .
I I1 0.93442(5) 1.04931(3) 0.70096(3) 0.06676(19) Uani d . 1 . .
I I2 0.63195(7) 0.80423(3) 0.65550(3) 0.0758(2) Uani d . 1 . .
S S1 0.46338(19) 1.05399(12) 0.61041(10) 0.0574(4) 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'
O O 0.0106 0.0060 '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'
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 C1 C2 . . 122.4(6) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C1 C2 C3 . . 119.6(6) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C5 C3 C2 . . 117.0(6) ?
C5 C3 C4 . . 121.8(6) ?
C2 C3 C4 . . 121.1(6) ?
C3 C4 H4C . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4C C4 H4B . . 109.5 ?
C3 C4 H4A . . 109.5 ?
H4C C4 H4A . . 109.5 ?
H4B C4 H4A . . 109.5 ?
C3 C5 C6 . . 121.2(5) ?
C3 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
N1 C6 C5 . . 120.9(5) ?
N1 C6 C7 . . 117.4(4) ?
C5 C6 C7 . . 121.8(4) ?
N2 C7 C8 . . 122.1(5) ?
N2 C7 C6 . . 116.2(4) ?
C8 C7 C6 . . 121.7(4) ?
C7 C8 C9 . . 119.6(5) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C11 C9 C8 . . 117.7(5) ?
C11 C9 C10 . . 122.5(6) ?
C8 C9 C10 . . 119.8(5) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 C12 . . 120.0(6) ?
C9 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
N2 C12 C11 . . 123.1(5) ?
N2 C12 H12 . . 118.5 ?
C11 C12 H12 . . 118.5 ?
S1 C13 H13A . . 109.5 ?
S1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
S1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
S1 C14 H14C . . 109.5 ?
S1 C14 H14B . . 109.5 ?
H14C C14 H14B . . 109.5 ?
S1 C14 H14A . . 109.5 ?
H14C C14 H14A . . 109.5 ?
H14B C14 H14A . . 109.5 ?
C6 N1 C1 . . 118.9(5) ?
C6 N1 Cd1 . . 117.5(4) ?
C1 N1 Cd1 . . 123.6(4) ?
C12 N2 C7 . . 117.5(5) ?
C12 N2 Cd1 . . 123.5(3) ?
C7 N2 Cd1 . . 118.7(3) ?
S1 O1 Cd1 . . 121.0(3) ?
O1 Cd1 N2 . . 82.36(16) ?
O1 Cd1 N1 . . 145.92(16) ?
N2 Cd1 N1 . . 70.02(16) ?
O1 Cd1 I1 . . 98.31(14) ?
N2 Cd1 I1 . . 107.57(12) ?
N1 Cd1 I1 . . 108.61(12) ?
O1 Cd1 I2 . . 93.25(14) ?
N2 Cd1 I2 . . 139.68(12) ?
N1 Cd1 I2 . . 95.15(12) ?
I1 Cd1 I2 . . 112.72(2) ?
O1 S1 C13 . . 103.3(5) ?
O1 S1 C14 . . 106.4(5) ?
C13 S1 C14 . . 100.5(9) ?
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
C1 N1 . 1.342(8) ?
C1 C2 . 1.376(9) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.387(9) ?
C2 H2 . 0.9300 ?
C3 C5 . 1.368(8) ?
C3 C4 . 1.491(9) ?
C4 H4C . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4A . 0.9600 ?
C5 C6 . 1.393(7) ?
C5 H5 . 0.9300 ?
C6 N1 . 1.327(6) ?
C6 C7 . 1.487(7) ?
C7 N2 . 1.346(6) ?
C7 C8 . 1.384(7) ?
C8 C9 . 1.396(8) ?
C8 H8 . 0.9300 ?
C9 C11 . 1.363(9) ?
C9 C10 . 1.508(8) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.373(8) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.342(8) ?
C12 H12 . 0.9300 ?
C13 S1 . 1.746(13) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 S1 . 1.751(9) ?
C14 H14C . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14A . 0.9600 ?
Cd1 N1 . 2.366(5) y
Cd1 N2 . 2.326(4) y
O1 S1 . 1.515(5) ?
Cd1 O1 . 2.313(5) y
Cd1 I1 . 2.7535(6) y
Cd1 I2 . 2.7674(6) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12 O1 . 0.93 2.47 3.063(8) 122 yes
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
N1 C1 C2 C3 . . . . 1.3(11) ?
C1 C2 C3 C5 . . . . -1.2(11) ?
C1 C2 C3 C4 . . . . 179.6(8) ?
C2 C3 C5 C6 . . . . 0.2(10) ?
C4 C3 C5 C6 . . . . 179.4(7) ?
C3 C5 C6 N1 . . . . 0.8(9) ?
C3 C5 C6 C7 . . . . 179.9(6) ?
N1 C6 C7 N2 . . . . 4.0(7) ?
C5 C6 C7 N2 . . . . -175.1(5) ?
N1 C6 C7 C8 . . . . -176.1(5) ?
C5 C6 C7 C8 . . . . 4.8(8) ?
N2 C7 C8 C9 . . . . 0.4(8) ?
C6 C7 C8 C9 . . . . -179.4(5) ?
C7 C8 C9 C11 . . . . -0.4(9) ?
C7 C8 C9 C10 . . . . 179.2(6) ?
C8 C9 C11 C12 . . . . -0.5(10) ?
C10 C9 C11 C12 . . . . 180.0(7) ?
C9 C11 C12 N2 . . . . 1.5(11) ?
C5 C6 N1 C1 . . . . -0.8(8) ?
C7 C6 N1 C1 . . . . -179.9(5) ?
C5 C6 N1 Cd1 . . . . 179.0(4) ?
C7 C6 N1 Cd1 . . . . -0.2(6) ?
C2 C1 N1 C6 . . . . -0.3(10) ?
C2 C1 N1 Cd1 . . . . -180.0(5) ?
C11 C12 N2 C7 . . . . -1.4(10) ?
C11 C12 N2 Cd1 . . . . -174.8(5) ?
C8 C7 N2 C12 . . . . 0.5(8) ?
C6 C7 N2 C12 . . . . -179.7(5) ?
C8 C7 N2 Cd1 . . . . 174.2(4) ?
C6 C7 N2 Cd1 . . . . -6.0(6) ?
S1 O1 Cd1 N2 . . . . 152.1(4) ?
S1 O1 Cd1 N1 . . . . -172.4(3) ?
S1 O1 Cd1 I1 . . . . 45.3(4) ?
S1 O1 Cd1 I2 . . . . -68.2(4) ?
C12 N2 Cd1 O1 . . . . -22.7(5) ?
C7 N2 Cd1 O1 . . . . 164.0(4) ?
C12 N2 Cd1 N1 . . . . 177.6(5) ?
C7 N2 Cd1 N1 . . . . 4.3(4) ?
C12 N2 Cd1 I1 . . . . 73.7(5) ?
C7 N2 Cd1 I1 . . . . -99.6(4) ?
C12 N2 Cd1 I2 . . . . -108.7(5) ?
C7 N2 Cd1 I2 . . . . 78.0(4) ?
C6 N1 Cd1 O1 . . . . -39.9(6) ?
C1 N1 Cd1 O1 . . . . 139.8(5) ?
C6 N1 Cd1 N2 . . . . -2.0(4) ?
C1 N1 Cd1 N2 . . . . 177.7(5) ?
C6 N1 Cd1 I1 . . . . 100.5(4) ?
C1 N1 Cd1 I1 . . . . -79.8(5) ?
C6 N1 Cd1 I2 . . . . -143.5(4) ?
C1 N1 Cd1 I2 . . . . 36.2(5) ?
Cd1 O1 S1 C13 . . . . -131.6(9) ?
Cd1 O1 S1 C14 . . . . 123.1(6) ?
