#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009077.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_2009077
loop_
_publ_author_name
'Tian, Y.-P.'
'Yu, W.-T.'
'Jiang, M.-H.'
'Shanmuga Sundara Raj, S.'
'Yang, P.'
'Fun, H.-K.'
_publ_section_title
;
 Diiodobis(4-methoxybenzaldehyde thiosemicarbazone-<i>S</i>)cadmium(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1639
_journal_page_last               1641
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd I2(C9 H11 N3 O S)2]'
_chemical_formula_sum            'C18 H22 Cd I2 N6 O2 S2'
_chemical_formula_weight         784.74
_chemical_name_systematic
;
Diiodobis(4-methoxybenzaldehyde thiosemicarbazone)cadmium(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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.02680(10)
_cell_length_b                   15.0988(2)
_cell_length_c                   13.3565(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.96
_cell_volume                     2638.02(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL  and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w 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  0.026
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16220
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    3.352
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.037
_refine_diff_density_min         -1.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.037
_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/[\s^2^(Fo^2^)+(0.0302P)^2^+4.3508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                5370
_reflns_number_total             5978
_reflns_threshold_expression     'I > 2\s(I)'
_[local]_cod_data_source_file    sk1305.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2638.02(6)
_cod_database_code               2009077
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_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_type_symbol
Cd1 0.42157(2) 0.721008(19) 0.72666(2) 0.03963(8) Uani d . 1 Cd
I1 0.58860(2) 0.628970(18) 0.72132(2) 0.04802(9) Uani d . 1 I
I2 0.26804(3) 0.62151(2) 0.74370(3) 0.05813(10) Uani d . 1 I
S1 0.35362(7) 0.82196(7) 0.55920(8) 0.0415(2) Uani d . 1 S
S2 0.48263(7) 0.83943(6) 0.87550(7) 0.03730(19) Uani d . 1 S
O1 1.0931(2) 0.9790(2) 0.6718(3) 0.0678(10) Uani d . 1 O
O2 -0.0050(3) 1.2315(2) 1.1131(3) 0.0612(8) Uani d . 1 O
N1 0.6292(2) 0.8796(2) 0.5674(3) 0.0405(7) Uani d . 1 N
N2 0.5372(2) 0.8369(2) 0.5492(3) 0.0411(7) Uani d . 1 N
H2B 0.5257 0.7856 0.5191 0.049 Uiso calc R 1 H
N3 0.4867(3) 0.9565(2) 0.6208(3) 0.0539(9) Uani d . 1 N
H3B 0.5437 0.9820 0.6282 0.065 Uiso calc R 1 H
H3C 0.4423 0.9832 0.6406 0.065 Uiso calc R 1 H
N4 0.2810(2) 0.9787(2) 0.9491(3) 0.0407(7) Uani d . 1 N
N5 0.3672(2) 0.9310(2) 0.9538(3) 0.0400(7) Uani d . 1 N
H5B 0.4186 0.9275 1.0132 0.048 Uiso calc R 1 H
N6 0.2894(2) 0.8949(2) 0.7773(3) 0.0448(8) Uani d . 1 N
H6B 0.2359 0.9234 0.7761 0.054 Uiso calc R 1 H
H6C 0.2902 0.8691 0.7202 0.054 Uiso calc R 1 H
C1 0.8012(3) 0.8727(3) 0.5773(3) 0.0407(8) Uani d . 1 C
C2 0.8135(3) 0.9648(3) 0.5800(4) 0.0480(10) Uani d . 1 C
H2A 0.7563 1.0012 0.5615 0.058 Uiso calc R 1 H
C3 0.9099(3) 1.0023(3) 0.6097(4) 0.0512(10) Uani d . 1 C
H3A 0.9175 1.0635 0.6105 0.061 Uiso calc R 1 H
C4 0.9947(3) 0.9478(3) 0.6382(4) 0.0462(9) Uani d . 1 C
C5 0.9831(3) 0.8562(3) 0.6324(4) 0.0526(11) Uani d . 1 C
H5A 1.0402 0.8197 0.6490 0.063 Uiso calc R 1 H
C6 0.8872(3) 0.8198(3) 0.6022(4) 0.0479(10) Uani d . 1 C
H6A 0.8799 0.7586 0.5982 0.057 Uiso calc R 1 H
C7 0.7008(3) 0.8339(3) 0.5563(3) 0.0436(9) Uani d . 1 C
H7A 0.6890 0.7752 0.5345 0.052 Uiso calc R 1 H
C8 0.4674(3) 0.8759(2) 0.5787(3) 0.0357(7) Uani d . 1 C
C9 1.1084(4) 1.0726(4) 0.6739(6) 0.0773(18) Uani d . 1 C
H9A 1.1803 1.0852 0.6989 0.116 Uiso calc R 1 H
H9B 1.0790 1.0994 0.7213 0.116 Uiso calc R 1 H
H9C 1.0760 1.0962 0.6028 0.116 Uiso calc R 1 H
C10 0.2115(3) 1.0789(3) 1.0455(3) 0.0392(8) Uani d . 1 C
C11 0.1091(3) 1.0708(3) 0.9809(3) 0.0446(9) Uani d . 1 C
H11A 0.0903 1.0314 0.9236 0.054 Uiso calc R 1 H
C12 0.0342(3) 1.1205(3) 1.0003(4) 0.0479(10) Uani d . 1 C
H12A -0.0340 1.1143 0.9563 0.057 Uiso calc R 1 H
C13 0.0620(3) 1.1796(3) 1.0859(4) 0.0452(9) Uani d . 1 C
C14 0.1645(3) 1.1906(3) 1.1497(4) 0.0505(10) Uani d . 1 C
H14A 0.1834 1.2321 1.2049 0.061 Uiso calc R 1 H
C15 0.2380(3) 1.1395(3) 1.1309(3) 0.0490(10) Uani d . 1 C
H15A 0.3061 1.1454 1.1755 0.059 Uiso calc R 1 H
C16 0.2925(3) 1.0252(3) 1.0328(3) 0.0407(8) Uani d . 1 C
H16A 0.3559 1.0247 1.0883 0.049 Uiso calc R 1 H
C17 0.3701(3) 0.8907(2) 0.8668(3) 0.0342(7) Uani d . 1 C
C18 -0.1102(4) 1.2158(4) 1.0635(6) 0.0812(18) Uani d . 1 C
H18A -0.1473 1.2570 1.0904 0.122 Uiso calc R 1 H
H18B -0.1254 1.1564 1.0788 0.122 Uiso calc R 1 H
H18C -0.1300 1.2232 0.9873 0.122 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
Cd1 0.03954(15) 0.03407(14) 0.04644(16) 0.00344(11) 0.01693(12) 0.00239(11)
I1 0.03901(14) 0.04346(15) 0.06101(17) 0.01086(11) 0.01734(12) 0.00414(12)
I2 0.0632(2) 0.05882(19) 0.05819(18) -0.02184(14) 0.02888(15) -0.00627(13)
S1 0.0314(4) 0.0493(5) 0.0406(5) -0.0001(4) 0.0092(4) 0.0064(4)
S2 0.0287(4) 0.0379(5) 0.0423(5) 0.0042(3) 0.0092(3) 0.0007(4)
O1 0.0299(14) 0.0544(19) 0.106(3) 0.0014(14) 0.0085(16) 0.0163(19)
O2 0.0492(18) 0.059(2) 0.079(2) 0.0077(15) 0.0279(16) -0.0105(17)
N1 0.0360(16) 0.0383(17) 0.0482(18) -0.0054(13) 0.0162(14) -0.0026(14)
N2 0.0391(17) 0.0347(16) 0.0524(18) -0.0053(13) 0.0200(14) -0.0083(14)
N3 0.056(2) 0.0388(18) 0.077(3) -0.0050(16) 0.037(2) -0.0117(18)
N4 0.0375(16) 0.0376(17) 0.0477(18) 0.0063(13) 0.0160(14) 0.0024(14)
N5 0.0337(15) 0.0415(17) 0.0427(16) 0.0076(13) 0.0112(13) 0.0011(14)
N6 0.0339(16) 0.0465(19) 0.0475(18) 0.0112(14) 0.0068(14) -0.0072(15)
C1 0.0391(19) 0.0363(19) 0.050(2) 0.0001(15) 0.0194(16) -0.0028(16)
C2 0.0338(19) 0.037(2) 0.070(3) 0.0040(16) 0.0150(18) 0.0002(19)
C3 0.036(2) 0.036(2) 0.077(3) 0.0022(16) 0.015(2) 0.003(2)
C4 0.0315(18) 0.048(2) 0.056(2) 0.0030(16) 0.0130(17) 0.0044(19)
C5 0.041(2) 0.041(2) 0.076(3) 0.0127(18) 0.022(2) 0.007(2)
C6 0.047(2) 0.0336(19) 0.069(3) 0.0046(17) 0.028(2) 0.0003(18)
C7 0.043(2) 0.037(2) 0.052(2) -0.0030(16) 0.0192(17) -0.0087(17)
C8 0.0377(18) 0.0351(18) 0.0333(17) 0.0007(14) 0.0117(14) 0.0033(14)
C9 0.041(2) 0.059(3) 0.114(5) -0.009(2) 0.007(3) 0.021(3)
C10 0.0401(19) 0.0349(19) 0.045(2) 0.0007(15) 0.0187(16) 0.0022(15)
C11 0.044(2) 0.0342(19) 0.054(2) -0.0056(16) 0.0149(18) -0.0070(17)
C12 0.038(2) 0.039(2) 0.064(3) -0.0041(16) 0.0150(18) -0.0009(18)
C13 0.046(2) 0.037(2) 0.058(2) 0.0018(17) 0.0253(19) -0.0004(18)
C14 0.050(2) 0.050(2) 0.049(2) 0.0036(19) 0.0156(19) -0.0107(19)
C15 0.040(2) 0.055(3) 0.048(2) 0.0023(18) 0.0113(17) -0.0063(19)
C16 0.0379(19) 0.0363(19) 0.048(2) -0.0021(16) 0.0161(16) 0.0005(16)
C17 0.0315(16) 0.0283(16) 0.0430(18) 0.0010(13) 0.0136(14) 0.0030(14)
C18 0.051(3) 0.081(4) 0.114(5) 0.005(3) 0.033(3) -0.022(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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
S2 Cd1 S1 100.02(3) y
S2 Cd1 I2 111.93(2) y
S1 Cd1 I2 110.14(2) y
S2 Cd1 I1 108.76(2) y
S1 Cd1 I1 109.09(3) y
I2 Cd1 I1 115.730(10) y
C8 S1 Cd1 96.60(10) y
C17 S2 Cd1 102.60(10) y
C4 O1 C9 118.1(4) ?
C13 O2 C18 119.0(4) ?
C7 N1 N2 116.9(3) ?
C8 N2 N1 119.0(3) ?
C16 N4 N5 114.3(3) ?
C17 N5 N4 120.0(3) ?
C6 C1 C2 118.5(4) ?
C6 C1 C7 120.9(4) ?
C2 C1 C7 120.4(4) ?
C3 C2 C1 120.8(4) ?
C4 C3 C2 119.3(4) ?
O1 C4 C3 123.4(4) ?
O1 C4 C5 116.2(4) ?
C3 C4 C5 120.4(4) ?
C6 C5 C4 119.7(4) ?
C5 C6 C1 121.2(4) ?
N1 C7 C1 120.7(4) ?
N2 C8 N3 118.4(4) ?
N2 C8 S1 119.4(3) ?
N3 C8 S1 122.2(3) ?
C11 C10 C15 118.2(4) ?
C11 C10 C16 123.7(4) ?
C15 C10 C16 118.0(4) ?
C10 C11 C12 121.3(4) ?
C11 C12 C13 119.6(4) ?
O2 C13 C12 124.7(4) ?
O2 C13 C14 115.2(4) ?
C12 C13 C14 120.1(4) ?
C15 C14 C13 119.7(4) ?
C14 C15 C10 121.1(4) ?
N4 C16 C10 123.4(4) ?
N6 C17 N5 119.0(3) ?
N6 C17 S2 123.3(3) ?
N5 C17 S2 117.6(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 S2 2.5795(10) y
Cd1 S1 2.5875(10) y
Cd1 I2 2.7020(4) y
Cd1 I1 2.7470(4) y
S1 C8 1.725(4) y
S2 C17 1.724(4) y
O1 C4 1.372(5) y
O1 C9 1.429(6) y
O2 C13 1.368(5) y
O2 C18 1.403(6) y
N1 C7 1.271(5) y
N1 N2 1.384(4) y
N2 C8 1.319(5) y
N3 C8 1.327(5) y
N4 C16 1.280(5) y
N4 N5 1.389(4) y
N5 C17 1.326(5) y
N6 C17 1.318(5) y
C1 C6 1.383(5) ?
C1 C2 1.400(6) ?
C1 C7 1.454(5) ?
C2 C3 1.386(6) ?
C3 C4 1.381(6) ?
C4 C5 1.392(6) ?
C5 C6 1.372(6) ?
C10 C11 1.388(5) ?
C10 C15 1.404(6) ?
C10 C16 1.454(5) ?
C11 C12 1.389(6) ?
C12 C13 1.391(6) ?
C13 C14 1.392(6) ?
C14 C15 1.381(6) ?
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
N6 H6C S1 1_555 0.86 2.70 3.522(4) 160 yes
N2 H2B S2 4_575 0.86 2.60 3.431(3) 162 yes
N3 H3C I1 2_656 0.86 3.00 3.735(4) 144 yes
N5 H5B I1 4_576 0.86 3.06 3.901(4) 167 yes
N6 H6B O1 1_455 0.86 2.15 2.895(5) 144 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
S2 Cd1 S1 C8 59.59(13)
I2 Cd1 S1 C8 177.55(13)
I1 Cd1 S1 C8 -54.41(13)
S1 Cd1 S2 C17 65.16(13)
I2 Cd1 S2 C17 -51.45(13)
I1 Cd1 S2 C17 179.42(13)
C7 N1 N2 C8 167.5(4)
C16 N4 N5 C17 -170.1(4)
C6 C1 C2 C3 -1.8(7)
C7 C1 C2 C3 174.0(4)
C1 C2 C3 C4 -0.7(7)
C9 O1 C4 C3 -2.2(8)
C9 O1 C4 C5 177.0(5)
C2 C3 C4 O1 -178.0(5)
C2 C3 C4 C5 2.9(7)
O1 C4 C5 C6 178.3(4)
C3 C4 C5 C6 -2.5(7)
C4 C5 C6 C1 -0.2(7)
C2 C1 C6 C5 2.3(7)
C7 C1 C6 C5 -173.5(4)
N2 N1 C7 C1 -177.9(4)
C6 C1 C7 N1 157.4(4)
C2 C1 C7 N1 -18.3(6)
N1 N2 C8 N3 2.8(5)
N1 N2 C8 S1 -178.5(3)
Cd1 S1 C8 N2 80.5(3)
Cd1 S1 C8 N3 -100.8(3)
C15 C10 C11 C12 -0.6(6)
C16 C10 C11 C12 176.5(4)
C10 C11 C12 C13 0.0(6)
C18 O2 C13 C12 10.4(7)
C18 O2 C13 C14 -170.8(5)
C11 C12 C13 O2 -179.5(4)
C11 C12 C13 C14 1.8(7)
O2 C13 C14 C15 178.1(4)
C12 C13 C14 C15 -3.1(7)
C13 C14 C15 C10 2.5(7)
C11 C10 C15 C14 -0.7(7)
C16 C10 C15 C14 -177.9(4)
N5 N4 C16 C10 -178.8(3)
C11 C10 C16 N4 14.6(6)
C15 C10 C16 N4 -168.3(4)
N4 N5 C17 N6 -1.8(5)
N4 N5 C17 S2 175.4(3)
Cd1 S2 C17 N6 -27.6(3)
Cd1 S2 C17 N5 155.4(3)