#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006183.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_2006183
loop_
_publ_author_name
'Baggio, S.'
'Pardo, M. I.'
'Baggio, R.'
'Garland, M. T.'
_publ_section_title
;
 (2,2'-Bipyridine-<i>N</i>,<i>N</i>')(\m-thiosulfato)cadmium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              727
_journal_page_last               729
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(Cd 2+), (S2 O3 2-), (C10 H8 N2)'
_chemical_formula_sum            'C10 H8 Cd N2 O3 S2'
_chemical_formula_weight         380.71
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.199(2)
_cell_length_b                   6.5430(10)
_cell_length_c                   18.145(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1170.8(4)
_computing_cell_refinement       'P3/P4-PC Software'
_computing_data_collection       ' P3/P4-PC Software (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
;
CIFTAB SHELXL93, PARST (Nardelli, 1983) and
CSD (Allen, Kennard & Taylor, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w/2\q
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2555
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.22
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type
;
\y-scan (XEMP in SHELXTL/PC; Sheldrick, 1991)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_density_meas      not_measured
_exptl_crystal_description       prisms
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'H atoms riding on host atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_obs          0.0220
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.8289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_obs         0.0506
_reflns_number_observed          1812
_reflns_number_total             2062
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    bk1303.cif
_[local]_cod_data_source_block   sb1
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C10 H8 Cd1 N2 O3 S2'
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (59 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1170.8(3)
_cod_database_code               2006183
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_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 0.02876(14) 0.02519(15) 0.02100(13) -0.00094(10) 0.00954(9) -0.00153(10)
S1 0.0305(4) 0.0206(4) 0.0244(4) 0.0004(3) 0.0120(3) 0.0011(3)
S2 0.0248(4) 0.0228(4) 0.0231(4) 0.0003(3) 0.0092(3) 0.0007(3)
O1 0.0336(12) 0.0208(11) 0.0326(12) -0.0007(10) 0.0068(10) -0.0029(10)
O2 0.0375(14) 0.0362(14) 0.052(2) 0.0037(11) 0.0293(12) 0.0022(12)
O3 0.0418(14) 0.0463(15) 0.0241(12) 0.0010(12) 0.0027(11) 0.0042(11)
N1 0.0293(14) 0.0291(15) 0.0246(13) -0.0011(12) 0.0079(11) -0.0027(12)
N2 0.0290(14) 0.0260(15) 0.0260(13) 0.0007(12) 0.0095(11) 0.0006(12)
C1 0.030(2) 0.040(2) 0.036(2) 0.000(2) 0.009(2) -0.005(2)
C2 0.035(2) 0.041(2) 0.039(2) 0.001(2) 0.002(2) 0.000(2)
C3 0.049(2) 0.035(2) 0.027(2) 0.007(2) 0.000(2) -0.002(2)
C4 0.044(2) 0.032(2) 0.023(2) 0.005(2) 0.0078(15) 0.0006(15)
C5 0.034(2) 0.0165(14) 0.0200(15) 0.0011(13) 0.0098(13) -0.0006(13)
C6 0.031(2) 0.0166(15) 0.025(2) 0.0026(13) 0.0094(13) 0.0025(13)
C7 0.043(2) 0.028(2) 0.031(2) 0.004(2) 0.019(2) 0.0012(15)
C8 0.037(2) 0.034(2) 0.050(2) 0.003(2) 0.023(2) 0.004(2)
C9 0.031(2) 0.039(2) 0.049(2) 0.004(2) 0.010(2) 0.002(2)
C10 0.030(2) 0.039(2) 0.031(2) 0.001(2) 0.0049(14) 0.001(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.67793(2) 0.18093(4) 0.806750(10) 0.02440(10) Uani d . 1 Cd
S1 0.88461(8) 0.00178(12) 0.77696(4) 0.0243(2) Uani d . 1 S
S2 0.93715(8) 0.22435(12) 0.70746(4) 0.0230(2) Uani d . 1 S
O1 0.9566(2) 0.4078(3) 0.75656(12) 0.0293(5) Uani d . 1 O
O2 1.0608(2) 0.1570(4) 0.68993(15) 0.0386(6) Uani d . 1 O
O3 0.8232(3) 0.2524(4) 0.64132(13) 0.0385(6) Uani d . 1 O
N1 0.7775(3) 0.2325(4) 0.93477(15) 0.0274(6) Uani d . 1 N
N2 0.5080(3) 0.2034(4) 0.87030(15) 0.0265(6) Uani d . 1 N
C1 0.9122(3) 0.2404(6) 0.9647(2) 0.0355(8) Uani d . 1 C
H1A 0.9698 0.2277 0.9306 0.080 Uiso d R 1 H
C2 0.9701(4) 0.2753(6) 1.0412(2) 0.0400(9) Uani d . 1 C
H2B 1.0667 0.2733 1.0617 0.080 Uiso d R 1 H
C3 0.8846(4) 0.3050(6) 1.0878(2) 0.0385(9) Uani d . 1 C
H3B 0.9203 0.3353 1.1409 0.080 Uiso d R 1 H
C4 0.7463(4) 0.2938(5) 1.0587(2) 0.0331(8) Uani d . 1 C
H4A 0.6861 0.3132 1.0910 0.080 Uiso d R 1 H
C5 0.6945(3) 0.2560(5) 0.9809(2) 0.0230(7) Uani d . 1 C
C6 0.5461(3) 0.2373(5) 0.9456(2) 0.0236(7) Uani d . 1 C
C7 0.4514(4) 0.2484(5) 0.9888(2) 0.0323(8) Uani d . 1 C
H7A 0.4800 0.2748 1.0426 0.080 Uiso d R 1 H
C8 0.3149(4) 0.2257(6) 0.9528(2) 0.0385(9) Uani d . 1 C
H8A 0.2481 0.2327 0.9816 0.080 Uiso d R 1 H
C9 0.2768(4) 0.1940(6) 0.8754(2) 0.0396(9) Uani d . 1 C
H9A 0.1827 0.1804 0.8492 0.080 Uiso d R 1 H
C10 0.3750(3) 0.1841(6) 0.8360(2) 0.0342(8) Uani d . 1 C
H10A 0.3479 0.1593 0.7821 0.080 Uiso d R 1 H
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'
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'
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 N2 . . 71.55(10) y
N1 Cd1 O1 . 2_646 130.59(9) y
N2 Cd1 O1 . 2_646 82.79(9) y
N1 Cd1 S1 . 2_656 116.96(7) y
N2 Cd1 S1 . 2_656 97.91(7) y
O1 Cd1 S1 2_646 2_656 107.69(6) y
N1 Cd1 S1 . . 95.94(7) y
N2 Cd1 S1 . . 152.27(7) y
O1 Cd1 S1 2_646 . 87.65(6) y
S1 Cd1 S1 2_656 . 109.80(2) y
S2 S1 Cd1 . 2_646 106.02(4) y
S2 S1 Cd1 . . 99.13(4) y
Cd1 S1 Cd1 2_646 . 113.60(3) y
O2 S2 O3 . . 114.5(2) y
O2 S2 O1 . . 112.92(14) y
O3 S2 O1 . . 110.57(15) y
O2 S2 S1 . . 107.07(11) y
O3 S2 S1 . . 108.26(11) y
O1 S2 S1 . . 102.62(10) y
S2 O1 Cd1 . 2_656 110.41(12) y
C5 N1 C1 . . 119.1(3) y
C5 N1 Cd1 . . 117.2(2) y
C1 N1 Cd1 . . 123.7(2) y
C6 N2 C10 . . 118.9(3) y
C6 N2 Cd1 . . 117.3(2) y
C10 N2 Cd1 . . 123.8(2) y
N1 C1 C2 . . 122.9(3) y
C3 C2 C1 . . 117.8(4) y
C2 C3 C4 . . 120.4(3) y
C3 C4 C5 . . 118.9(3) y
N1 C5 C4 . . 120.9(3) y
N1 C5 C6 . . 117.2(3) y
C4 C5 C6 . . 121.9(3) y
N2 C6 C7 . . 121.3(3) y
N2 C6 C5 . . 116.8(3) y
C7 C6 C5 . . 121.9(3) y
C8 C7 C6 . . 119.1(3) y
C9 C8 C7 . . 119.1(3) y
C10 C9 C8 . . 119.1(3) y
N2 C10 C9 . . 122.5(3) y
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 . 2.311(3) y
Cd1 N2 . 2.319(3) y
Cd1 O1 2_646 2.365(2) y
Cd1 S1 2_656 2.5744(9) y
Cd1 S1 . 2.5866(8) y
S1 S2 . 2.0840(11) y
S1 Cd1 2_646 2.5744(9) y
S2 O2 . 1.445(2) y
S2 O3 . 1.454(2) y
S2 O1 . 1.478(2) y
O1 Cd1 2_656 2.365(2) y
N1 C5 . 1.343(4) y
N1 C1 . 1.343(4) y
N2 C6 . 1.341(4) y
N2 C10 . 1.346(4) y
C1 C2 . 1.382(5) y
C2 C3 . 1.375(6) y
C3 C4 . 1.376(5) y
C4 C5 . 1.398(4) y
C5 C6 . 1.490(4) y
C6 C7 . 1.393(4) y
C7 C8 . 1.387(5) y
C8 C9 . 1.374(5) y
C9 C10 . 1.372(5) y
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_4
_geom_torsion
_geom_torsion_publ_flag
N1 Cd1 S1 S2 . . -112.44(8) n
N2 Cd1 S1 S2 . . -173.38(15) n
O1 Cd1 S1 S2 2_646 . 116.98(6) n
S1 Cd1 S1 S2 2_656 . 9.02(4) n
N1 Cd1 S1 Cd1 . 2_646 135.51(7) n
N2 Cd1 S1 Cd1 . 2_646 74.6(2) n
O1 Cd1 S1 Cd1 2_646 2_646 4.93(6) n
S1 Cd1 S1 Cd1 2_656 2_646 -103.03(4) n
Cd1 S1 S2 O2 2_646 . -66.89(12) n
Cd1 S1 S2 O2 . . 175.20(12) n
Cd1 S1 S2 O3 2_646 . 57.07(12) n
Cd1 S1 S2 O3 . . -60.83(12) n
Cd1 S1 S2 O1 2_646 . 174.01(9) n
Cd1 S1 S2 O1 . . 56.11(10) n
O2 S2 O1 Cd1 . 2_656 118.99(14) n
O3 S2 O1 Cd1 . 2_656 -10.8(2) n
S1 S2 O1 Cd1 . 2_656 -126.10(9) n
N2 Cd1 N1 C5 . . -2.1(2) n
O1 Cd1 N1 C5 2_646 . -64.7(3) n
S1 Cd1 N1 C5 2_656 . 87.5(2) n
S1 Cd1 N1 C5 . . -156.7(2) n
N2 Cd1 N1 C1 . . 178.1(3) n
O1 Cd1 N1 C1 2_646 . 115.5(3) n
S1 Cd1 N1 C1 2_656 . -92.3(3) n
S1 Cd1 N1 C1 . . 23.5(3) n
N1 Cd1 N2 C6 . . 1.2(2) n
O1 Cd1 N2 C6 2_646 . 138.4(2) n
S1 Cd1 N2 C6 2_656 . -114.6(2) n
S1 Cd1 N2 C6 . . 67.6(3) n
N1 Cd1 N2 C10 . . -178.7(3) n
O1 Cd1 N2 C10 2_646 . -41.5(3) n
S1 Cd1 N2 C10 2_656 . 65.4(3) n
S1 Cd1 N2 C10 . . -112.3(3) n
C5 N1 C1 C2 . . -1.1(6) n
Cd1 N1 C1 C2 . . 178.7(3) n
N1 C1 C2 C3 . . -0.7(6) n
C1 C2 C3 C4 . . 1.9(6) n
C2 C3 C4 C5 . . -1.3(6) n
C1 N1 C5 C4 . . 1.7(5) n
Cd1 N1 C5 C4 . . -178.1(2) n
C1 N1 C5 C6 . . -177.5(3) n
Cd1 N1 C5 C6 . . 2.7(4) n
C3 C4 C5 N1 . . -0.5(5) n
C3 C4 C5 C6 . . 178.7(3) n
C10 N2 C6 C7 . . 1.4(5) n
Cd1 N2 C6 C7 . . -178.5(2) n
C10 N2 C6 C5 . . 179.6(3) n
Cd1 N2 C6 C5 . . -0.3(4) n
N1 C5 C6 N2 . . -1.6(4) n
C4 C5 C6 N2 . . 179.3(3) n
N1 C5 C6 C7 . . 176.6(3) n
C4 C5 C6 C7 . . -2.6(5) n
N2 C6 C7 C8 . . -0.6(5) n
C5 C6 C7 C8 . . -178.7(3) n
C6 C7 C8 C9 . . -0.3(5) n
C7 C8 C9 C10 . . 0.5(6) n
C6 N2 C10 C9 . . -1.3(5) n
Cd1 N2 C10 C9 . . 178.7(3) n
C8 C9 C10 N2 . . 0.3(6) n