#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/14/2221436.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_2221436
loop_
_publ_author_name
'Zhang, Yan'
'Zhou, Yan'
'Han, Lei'
_publ_section_title
catena-Poly[[bis(4-methylbenzenethiolato)cadium(II)]-μ-1,3-di-4-pyridylpropane]
_journal_coeditor_code           LH2791
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m447
_journal_paper_doi               10.1107/S1600536809010447
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C7 H7 S)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C27 H28 Cd N2 S2'
_chemical_formula_sum            'C27 H28 Cd N2 S2'
_chemical_formula_weight         557.03
_chemical_name_systematic
;
catena-Poly[[bis(4-methylbenzenethiolato)cadium(II)]-μ-1,3-di-4-
pyridylpropane]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.922(2)
_cell_length_b                   16.792(3)
_cell_length_c                   12.862(3)
_cell_measurement_reflns_used    1774
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.17
_cell_volume                     2574.5(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12609
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.8367
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.897
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0361
_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)+(0.0411P)²+2.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                2587
_reflns_number_total             2948
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2791.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221436
_cod_database_fobs_code          2221436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd Cd1 0.0000 0.295756(15) 0.2500 0.04791(11) Uani d S 1 . .
S S1 0.18408(7) 0.35512(5) 0.22501(8) 0.0677(2) Uani d . 1 . .
N N1 -0.0143(2) 0.20104(12) 0.11914(17) 0.0485(5) Uani d . 1 . .
C C1 0.0000 0.1037(2) -0.2500 0.0464(8) Uani d S 1 . .
H H1 0.065(2) 0.1374(16) -0.243(2) 0.050(8) Uiso d . 1 . .
C C2 -0.0111(3) 0.05267(16) -0.1528(2) 0.0579(7) Uani d . 1 . .
H H2A -0.0799 0.0219 -0.1579 0.070 Uiso calc R 1 . .
H H2B 0.0512 0.0156 -0.1485 0.070 Uiso calc R 1 . .
C C3 -0.0126(3) 0.10235(14) -0.05565(19) 0.0486(6) Uani d . 1 . .
C C4 -0.1082(3) 0.14257(19) -0.0269(2) 0.0615(7) Uani d . 1 . .
H H4A -0.1741 0.1373 -0.0662 0.074 Uiso calc R 1 . .
C C5 -0.1060(3) 0.19035(19) 0.0598(3) 0.0607(8) Uani d . 1 . .
H H5A -0.1716 0.2165 0.0779 0.073 Uiso calc R 1 . .
C C6 0.0779(3) 0.16210(17) 0.0914(2) 0.0545(7) Uani d . 1 . .
H H6A 0.1425 0.1682 0.1322 0.065 Uiso calc R 1 . .
C C7 0.0822(3) 0.11328(16) 0.0054(2) 0.0551(7) Uani d . 1 . .
H H7A 0.1488 0.0879 -0.0113 0.066 Uiso calc R 1 . .
C C8 0.1615(2) 0.45217(16) 0.2756(2) 0.0511(6) Uani d . 1 . .
C C9 0.1277(3) 0.46512(18) 0.3764(2) 0.0589(7) Uani d . 1 . .
H H9A 0.1152 0.4218 0.4197 0.071 Uiso calc R 1 . .
C C10 0.1120(3) 0.54131(18) 0.4140(3) 0.0621(7) Uani d . 1 . .
H H10A 0.0898 0.5482 0.4823 0.075 Uiso calc R 1 . .
C C11 0.1812(3) 0.51806(19) 0.2143(2) 0.0643(8) Uani d . 1 . .
H H11A 0.2056 0.5114 0.1467 0.077 Uiso calc R 1 . .
C C12 0.1646(3) 0.59429(19) 0.2530(3) 0.0686(9) Uani d . 1 . .
H H12A 0.1782 0.6379 0.2105 0.082 Uiso calc R 1 . .
C C13 0.1286(3) 0.60699(18) 0.3527(3) 0.0626(8) Uani d . 1 . .
C C14 0.1075(4) 0.6900(2) 0.3939(4) 0.0969(14) Uani d . 1 . .
H H14A 0.0836 0.6867 0.4646 0.145 Uiso calc R 1 . .
H H14B 0.0502 0.7152 0.3522 0.145 Uiso calc R 1 . .
H H14C 0.1754 0.7205 0.3909 0.145 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'
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 N1 . 2 93.43(11) y
N1 Cd1 S1 . . 103.83(7) y
N1 Cd1 S1 2 . 108.77(7) y
N1 Cd1 S1 . 2 108.77(7) ?
N1 Cd1 S1 2 2 103.83(7) ?
S1 Cd1 S1 . 2 131.71(4) y
C8 S1 Cd1 . . 100.62(9) ?
C6 N1 C5 . . 116.9(2) ?
C6 N1 Cd1 . . 118.72(19) ?
C5 N1 Cd1 . . 123.8(2) ?
C2 C1 C2 2_554 . 111.6(3) ?
C2 C1 H1 2_554 . 109.0(17) ?
C2 C1 H1 . . 109.5(16) ?
C3 C2 C1 . . 111.9(2) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C7 C3 C4 . . 117.1(2) ?
C7 C3 C2 . . 121.7(3) ?
C4 C3 C2 . . 121.1(3) ?
C5 C4 C3 . . 120.0(3) ?
C5 C4 H4A . . 120.0 ?
C3 C4 H4A . . 120.0 ?
N1 C5 C4 . . 123.1(3) ?
N1 C5 H5A . . 118.5 ?
C4 C5 H5A . . 118.5 ?
N1 C6 C7 . . 123.3(3) ?
N1 C6 H6A . . 118.3 ?
C7 C6 H6A . . 118.3 ?
C3 C7 C6 . . 119.6(3) ?
C3 C7 H7A . . 120.2 ?
C6 C7 H7A . . 120.2 ?
C11 C8 C9 . . 117.7(3) ?
C11 C8 S1 . . 119.9(2) ?
C9 C8 S1 . . 122.4(2) ?
C10 C9 C8 . . 121.1(3) ?
C10 C9 H9A . . 119.4 ?
C8 C9 H9A . . 119.4 ?
C13 C10 C9 . . 121.5(3) ?
C13 C10 H10A . . 119.3 ?
C9 C10 H10A . . 119.3 ?
C8 C11 C12 . . 120.5(3) ?
C8 C11 H11A . . 119.8 ?
C12 C11 H11A . . 119.8 ?
C13 C12 C11 . . 121.7(3) ?
C13 C12 H12A . . 119.1 ?
C11 C12 H12A . . 119.1 ?
C10 C13 C12 . . 117.5(3) ?
C10 C13 C14 . . 120.9(3) ?
C12 C13 C14 . . 121.7(3) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
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
Cd1 N1 . 2.320(2) y
Cd1 N1 2 2.320(2) ?
Cd1 S1 . 2.4370(9) y
Cd1 S1 2 2.4370(9) ?
S1 C8 . 1.777(3) ?
N1 C6 . 1.333(4) ?
N1 C5 . 1.334(4) ?
C1 C2 2_554 1.523(3) ?
C1 C2 . 1.523(3) ?
C1 H1 . 0.97(3) ?
C2 C3 . 1.503(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C7 . 1.377(4) ?
C3 C4 . 1.381(4) ?
C4 C5 . 1.373(4) ?
C4 H4A . 0.9300 ?
C5 H5A . 0.9300 ?
C6 C7 . 1.379(4) ?
C6 H6A . 0.9300 ?
C7 H7A . 0.9300 ?
C8 C11 . 1.381(4) ?
C8 C9 . 1.383(4) ?
C9 C10 . 1.381(4) ?
C9 H9A . 0.9300 ?
C10 C13 . 1.372(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.389(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.376(5) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.513(4) ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
