#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:13:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179832 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012826.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012826
loop_
_publ_author_name
'Wu, Hai-Tao'
'Li, Song-Lin'
'Mak, Thomas C. W.'
_publ_section_title
;
 Pyridiniodithioacetate and its first stable metal complex
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1666
_journal_page_last               1668
_journal_paper_doi               10.1039/b301639k
_journal_year                    2003
_chemical_formula_sum            'C14 H14 Cd Cl2 N2 S4'
_chemical_formula_weight         521.81
_chemical_name_systematic        ?
_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                 101.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.301(3)
_cell_length_b                   8.209(6)
_cell_length_c                   18.014(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1924.9(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scan'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6649
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+2.3502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                3584
_reflns_number_total             5347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301639k.txt
_cod_data_source_block           pytcd
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012826
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.71785(3) 0.21709(4) 0.786636(17) 0.03996(10) Uani 1 1 d . . .
S1 S 0.51370(12) 0.1534(3) 0.77945(8) 0.0817(6) Uani 1 1 d . . .
S2 S 0.59841(10) 0.22597(17) 0.64556(7) 0.0514(3) Uani 1 1 d . . .
S3 S 0.84057(10) 0.45793(15) 0.79264(6) 0.0453(3) Uani 1 1 d . . .
S4 S 0.86074(10) 0.35674(16) 0.63659(6) 0.0472(3) Uani 1 1 d . . .
Cl1 Cl 0.72742(12) 0.28451(15) 0.92851(6) 0.0566(3) Uani 1 1 d . . .
Cl2 Cl 0.79305(10) -0.05870(14) 0.79224(7) 0.0529(3) Uani 1 1 d . . .
N1 N 0.3783(3) 0.2277(5) 0.5629(2) 0.0387(8) Uani 1 1 d . . .
N2 N 0.9420(3) 0.7088(4) 0.63725(18) 0.0372(8) Uani 1 1 d . . .
C7 C 0.4998(3) 0.1813(5) 0.6868(2) 0.0392(9) Uani 1 1 d . . .
C6 C 0.3913(4) 0.1621(6) 0.6404(2) 0.0456(11) Uani 1 1 d . . .
H6B H 0.3736 0.0485 0.6376 0.080 Uiso 1 1 d R . .
H6A H 0.3446 0.2171 0.6660 0.080 Uiso 1 1 d R . .
C1 C 0.3581(4) 0.3863(6) 0.5510(3) 0.0476(11) Uani 1 1 d . . .
H1A H 0.3480 0.4533 0.5925 0.080 Uiso 1 1 d R . .
C2 C 0.3523(4) 0.4532(7) 0.4814(3) 0.0554(13) Uani 1 1 d . . .
H2A H 0.3367 0.5669 0.4735 0.080 Uiso 1 1 d R . .
C3 C 0.3680(4) 0.3568(7) 0.4218(3) 0.0536(12) Uani 1 1 d . . .
H3A H 0.3644 0.4031 0.3724 0.080 Uiso 1 1 d R . .
C4 C 0.3891(4) 0.1952(6) 0.4346(3) 0.0531(12) Uani 1 1 d . . .
H4A H 0.4002 0.1266 0.3938 0.080 Uiso 1 1 d R . .
C5 C 0.3939(4) 0.1307(6) 0.5053(3) 0.0471(11) Uani 1 1 d . . .
H5A H 0.4085 0.0171 0.5145 0.080 Uiso 1 1 d R . .
C14 C 0.8819(3) 0.4803(5) 0.7100(2) 0.0327(8) Uani 1 1 d . . .
C13 C 0.9504(4) 0.6298(6) 0.7122(2) 0.0425(10) Uani 1 1 d . . .
H13B H 0.9316 0.7081 0.7465 0.080 Uiso 1 1 d R . .
H13A H 1.0206 0.5990 0.7314 0.080 Uiso 1 1 d R . .
C8 C 0.9971(4) 0.6528(6) 0.5887(3) 0.0480(11) Uani 1 1 d . . .
H8A H 1.0448 0.5650 0.6034 0.080 Uiso 1 1 d R . .
C9 C 0.9859(5) 0.7217(8) 0.5177(3) 0.0685(17) Uani 1 1 d . . .
H9A H 1.0249 0.6816 0.4822 0.080 Uiso 1 1 d R . .
C10 C 0.9165(6) 0.8477(9) 0.4975(3) 0.076(2) Uani 1 1 d . . .
H10A H 0.9058 0.8945 0.4477 0.080 Uiso 1 1 d R . .
C11 C 0.8650(5) 0.9065(7) 0.5494(3) 0.0677(17) Uani 1 1 d . . .
H11A H 0.8194 0.9974 0.5366 0.080 Uiso 1 1 d R . .
C12 C 0.8768(4) 0.8347(6) 0.6191(3) 0.0503(11) Uani 1 1 d . . .
H12A H 0.8398 0.8755 0.6557 0.080 Uiso 1 1 d R . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cd1 S3 117.29(6) . . ?
Cl2 Cd1 Cl1 102.60(4) . . ?
S3 Cd1 Cl1 83.77(4) . . ?
Cl2 Cd1 S2 102.58(5) . . ?
S3 Cd1 S2 105.41(4) . . ?
Cl1 Cd1 S2 145.10(5) . . ?
Cl2 Cd1 S1 102.48(6) . . ?
S3 Cd1 S1 140.19(6) . . ?
Cl1 Cd1 S1 86.26(5) . . ?
S2 Cd1 S1 64.94(4) . . ?
C7 S1 Cd1 85.73(17) . . ?
C7 S2 Cd1 86.54(16) . . ?
C14 S3 Cd1 111.49(15) . . ?
C1 N1 C5 120.4(4) . . ?
C1 N1 C6 119.2(4) . . ?
C5 N1 C6 120.2(4) . . ?
C8 N2 C12 121.3(4) . . ?
C8 N2 C13 119.9(4) . . ?
C12 N2 C13 118.8(4) . . ?
C6 C7 S1 115.9(3) . . ?
C6 C7 S2 121.3(3) . . ?
S1 C7 S2 122.8(3) . . ?
N1 C6 C7 113.4(4) . . ?
N1 C1 C2 120.9(4) . . ?
C1 C2 C3 119.8(5) . . ?
C4 C3 C2 118.9(5) . . ?
C3 C4 C5 120.0(5) . . ?
N1 C5 C4 120.0(5) . . ?
C13 C14 S4 121.3(3) . . ?
C13 C14 S3 111.4(3) . . ?
S4 C14 S3 127.2(3) . . ?
N2 C13 C14 113.3(3) . . ?
N2 C8 C9 119.8(5) . . ?
C8 C9 C10 119.3(6) . . ?
C11 C10 C9 119.3(5) . . ?
C10 C11 C12 120.1(6) . . ?
N2 C12 C11 120.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.4688(19) . ?
Cd1 S3 2.5519(17) . ?
Cd1 Cl1 2.5925(12) . ?
Cd1 S2 2.7070(13) . ?
Cd1 S1 2.7421(18) . ?
S1 C7 1.657(4) . ?
S2 C7 1.675(5) . ?
S3 C14 1.699(4) . ?
S4 C14 1.645(4) . ?
N1 C1 1.338(6) . ?
N1 C5 1.356(6) . ?
N1 C6 1.474(5) . ?
N2 C8 1.333(6) . ?
N2 C12 1.345(6) . ?
N2 C13 1.482(5) . ?
C7 C6 1.520(6) . ?
C1 C2 1.355(6) . ?
C2 C3 1.383(7) . ?
C3 C4 1.366(7) . ?
C4 C5 1.369(7) . ?
C14 C13 1.523(6) . ?
C8 C9 1.379(7) . ?
C9 C10 1.384(10) . ?
C10 C11 1.356(9) . ?
C11 C12 1.367(7) . ?
