#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/76/2017647.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_2017647
loop_
_publ_author_name
'Wang, Yu-Bo'
'Pan, Tong-Hen'
'Liang, Qian'
'Liu, Dong-Sheng'
'Huang, Chang-Cang'
_publ_section_title
;
 Poly[bis(μ-4-benzoyl-1-isonicotinoylthiosemicarbazide-κ²N:S)dichloridocadmium(II)]
;
_journal_coeditor_code           FN3054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m127
_journal_page_last               m129
_journal_paper_doi               10.1107/S0108270110011455
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C14 H12 N4 O2 S)2]'
_chemical_formula_moiety         'C28 H24 Cd Cl2 N8 O4 S2'
_chemical_formula_sum            'C28 H24 Cd Cl2 N8 O4 S2'
_chemical_formula_weight         783.97
_chemical_name_systematic
;
Poly[bis(μ-4-benzoyl-1-isonicotinoylthiosemicarbazide-
κ²N:S)dichloridocadmium(II)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.272(5)
_cell_length_b                   8.8773(18)
_cell_length_c                   14.453(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3043.4(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12400
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0367
_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)+(0.0113P)²+5.5854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                3349
_reflns_number_total             3494
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fn3054.cif
_cod_data_source_block           I
_cod_original_cell_volume        3043.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017647
_cod_database_fobs_code          2017647
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 0.5000 0.5000 0.5000 0.02616(8) Uani d S 1 . .
Cl Cl1 0.41333(3) 0.34130(8) 0.38539(5) 0.03487(15) Uani d . 1 . .
S S1 0.45032(3) 0.63726(8) 0.60981(5) 0.02923(14) Uani d . 1 . .
O O1 0.25935(8) 0.6262(2) 0.44396(17) 0.0468(6) Uani d . 1 . .
N N1 0.34748(9) 0.5318(2) 0.48917(16) 0.0287(5) Uani d . 1 . .
H H1 0.3656 0.4642 0.4726 0.034 Uiso calc R 1 . .
N N2 0.35198(9) 0.7333(2) 0.59269(16) 0.0304(5) Uani d . 1 . .
H H10 0.3158 0.7314 0.5660 0.037 Uiso calc R 1 . .
N N3 0.38086(9) 0.8371(2) 0.66833(16) 0.0297(5) Uani d . 1 . .
H H3 0.3884 0.8183 0.7312 0.036 Uiso calc R 1 . .
N N4 0.46686(9) 1.3021(2) 0.87810(16) 0.0293(5) Uani d . 1 . .
O O2 0.38809(11) 0.9997(2) 0.55513(15) 0.0547(6) Uani d . 1 . .
C C1 0.21305(15) 0.1154(4) 0.2926(3) 0.0593(10) Uani d . 1 . .
H H4 0.1950 0.0264 0.2620 0.071 Uiso calc R 1 . .
C C2 0.26365(16) 0.1101(4) 0.3779(3) 0.0557(9) Uani d . 1 . .
H H2 0.2800 0.0176 0.4045 0.067 Uiso calc R 1 . .
C C3 0.29043(13) 0.2425(3) 0.4247(2) 0.0434(7) Uani d . 1 . .
H H9 0.3253 0.2391 0.4813 0.052 Uiso calc R 1 . .
C C4 0.26513(11) 0.3792(3) 0.3869(2) 0.0340(6) Uani d . 1 . .
C C5 0.21404(12) 0.3845(4) 0.3002(2) 0.0452(8) Uani d . 1 . .
H H5 0.1968 0.4765 0.2746 0.054 Uiso calc R 1 . .
C C6 0.18907(13) 0.2514(4) 0.2525(3) 0.0578(10) Uani d . 1 . .
H H6 0.1557 0.2542 0.1926 0.069 Uiso calc R 1 . .
C C7 0.28880(11) 0.5233(3) 0.4406(2) 0.0321(6) Uani d . 1 . .
C C8 0.37951(10) 0.6364(3) 0.56055(18) 0.0248(5) Uani d . 1 . .
C C9 0.39726(11) 0.9688(3) 0.6423(2) 0.0318(6) Uani d . 1 . .
C C10 0.42468(11) 1.0792(3) 0.72875(19) 0.0291(5) Uani d . 1 . .
C C11 0.44504(14) 1.0437(3) 0.8315(2) 0.0458(8) Uani d . 1 . .
H H11 0.4448 0.9446 0.8523 0.055 Uiso calc R 1 . .
C C12 0.46586(14) 1.1585(3) 0.9029(2) 0.0441(8) Uani d . 1 . .
H H12 0.4799 1.1336 0.9720 0.053 Uiso calc R 1 . .
C C13 0.42716(12) 1.2273(3) 0.7029(2) 0.0324(6) Uani d . 1 . .
H H13 0.4151 1.2548 0.6346 0.039 Uiso calc R 1 . .
C C14 0.44756(12) 1.3344(3) 0.7789(2) 0.0326(6) Uani d . 1 . .
H H14 0.4479 1.4344 0.7601 0.039 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'
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'
Cl Cl 0.1484 0.1585 '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
N4 Cd1 N4 2_646 6_575 180.00(9) ?
N4 Cd1 Cl1 2_646 . 90.76(6) y
N4 Cd1 Cl1 6_575 . 89.24(6) ?
N4 Cd1 Cl1 2_646 5_666 89.24(6) ?
N4 Cd1 Cl1 6_575 5_666 90.76(6) ?
Cl1 Cd1 Cl1 . 5_666 180.0 ?
N4 Cd1 S1 2_646 . 90.77(6) y
N4 Cd1 S1 6_575 . 89.23(6) ?
Cl1 Cd1 S1 . . 96.09(2) y
Cl1 Cd1 S1 5_666 . 83.91(2) ?
N4 Cd1 S1 2_646 5_666 89.23(6) ?
N4 Cd1 S1 6_575 5_666 90.77(6) ?
Cl1 Cd1 S1 . 5_666 83.91(2) ?
Cl1 Cd1 S1 5_666 5_666 96.09(3) ?
S1 Cd1 S1 . 5_666 180.000(18) ?
C8 S1 Cd1 . . 117.96(9) ?
C8 N1 C7 . . 127.0(2) ?
C8 N1 H1 . . 116.5 ?
C7 N1 H1 . . 116.5 ?
C8 N2 N3 . . 120.8(2) ?
C8 N2 H10 . . 119.6 ?
N3 N2 H10 . . 119.6 ?
C9 N3 N2 . . 119.3(2) ?
C9 N3 H3 . . 120.4 ?
N2 N3 H3 . . 120.4 ?
C12 N4 C14 . . 117.1(2) ?
C12 N4 Cd1 . 2_666 123.66(18) ?
C14 N4 Cd1 . 2_666 119.24(17) ?
C6 C1 C2 . . 120.2(3) ?
C6 C1 H4 . . 119.9 ?
C2 C1 H4 . . 119.9 ?
C1 C2 C3 . . 120.1(3) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C4 C3 C2 . . 119.7(3) ?
C4 C3 H9 . . 120.1 ?
C2 C3 H9 . . 120.1 ?
C3 C4 C5 . . 120.1(3) ?
C3 C4 C7 . . 121.9(3) ?
C5 C4 C7 . . 117.8(3) ?
C6 C5 C4 . . 119.2(3) ?
C6 C5 H5 . . 120.4 ?
C4 C5 H5 . . 120.4 ?
C1 C6 C5 . . 120.6(3) ?
C1 C6 H6 . . 119.7 ?
C5 C6 H6 . . 119.7 ?
O1 C7 N1 . . 121.8(2) ?
O1 C7 C4 . . 122.6(2) ?
N1 C7 C4 . . 115.6(2) ?
N2 C8 N1 . . 116.8(2) ?
N2 C8 S1 . . 121.17(19) ?
N1 C8 S1 . . 122.00(19) ?
O2 C9 N3 . . 122.7(2) ?
O2 C9 C10 . . 121.9(2) ?
N3 C9 C10 . . 115.3(2) ?
C13 C10 C11 . . 117.9(2) ?
C13 C10 C9 . . 117.3(2) ?
C11 C10 C9 . . 124.7(2) ?
C10 C11 C12 . . 118.7(3) ?
C10 C11 H11 . . 120.7 ?
C12 C11 H11 . . 120.7 ?
N4 C12 C11 . . 123.6(3) ?
N4 C12 H12 . . 118.2 ?
C11 C12 H12 . . 118.2 ?
C14 C13 C10 . . 119.4(2) ?
C14 C13 H13 . . 120.3 ?
C10 C13 H13 . . 120.3 ?
N4 C14 C13 . . 123.3(2) ?
N4 C14 H14 . . 118.4 ?
C13 C14 H14 . . 118.4 ?
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 N4 2_646 2.373(2) y
Cd1 N4 6_575 2.373(2) ?
Cd1 Cl1 . 2.5828(10) y
Cd1 Cl1 5_666 2.5828(10) ?
Cd1 S1 . 2.7364(8) y
Cd1 S1 5_666 2.7364(8) ?
S1 C8 . 1.682(3) ?
O1 C7 . 1.211(3) ?
N1 C8 . 1.374(3) ?
N1 C7 . 1.395(3) ?
N1 H1 . 0.8600 ?
N2 C8 . 1.330(3) ?
N2 N3 . 1.381(3) ?
N2 H10 . 0.8600 ?
N3 C9 . 1.354(3) ?
N3 H3 . 0.8600 ?
N4 C12 . 1.327(3) ?
N4 C14 . 1.330(3) ?
N4 Cd1 2_666 2.373(2) ?
O2 C9 . 1.209(3) ?
C1 C6 . 1.370(5) ?
C1 C2 . 1.371(5) ?
C1 H4 . 0.9300 ?
C2 C3 . 1.387(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.378(4) ?
C3 H9 . 0.9300 ?
C4 C5 . 1.388(4) ?
C4 C7 . 1.487(4) ?
C5 C6 . 1.384(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C9 C10 . 1.505(3) ?
C10 C13 . 1.376(4) ?
C10 C11 . 1.381(4) ?
C11 C12 . 1.385(4) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.376(4) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
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
N1 H1 Cl1 . 0.86 2.39 3.214(2) 161 yes
N3 H3 Cl1 6_566 0.86 2.48 3.283(3) 156 yes
N2 H10 O1 . 0.86 1.98 2.637(3) 132 yes
N2 H10 O1 7_566 0.86 2.30 3.010(3) 141 yes
C6 H6 Cg1 7_566 0.93 2.74 3.327(4) 122 yes
