#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/56/2235675.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_2235675
loop_
_publ_author_name
'Reza, M. S.'
'Islam, M. A. A. A. A.'
'Tarafder, M. T. H.'
'Sheikh, M. C.'
'Zangrando, E.'
_publ_section_title
;
 Bis[benzyl
 3-(3-phenylprop-2-enylidene)dithiocarbazato-κ²N³,S]cadmium
;
_journal_coeditor_code           WM2651
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m976
_journal_page_last               m977
_journal_paper_doi               10.1107/S1600536812028127
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C17 H15 N2 S2)2]'
_chemical_formula_moiety         'C34 H30 Cd N4 S4'
_chemical_formula_sum            'C34 H30 Cd N4 S4'
_chemical_formula_weight         735.26
_chemical_name_systematic
;
Bis[benzyl 3-(3-phenylprop-2-enylidene)dithiocarbazato-
κ²N³,S]cadmium
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.2497(7)
_cell_length_b                   9.9940(2)
_cell_length_c                   8.9392(2)
_cell_measurement_reflns_used    29242
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.66
_cell_volume                     3238.49(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1995)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1995)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1995)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10761
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    8.047
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0417
_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)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                2439
_reflns_number_total             2964
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2651.cif
_cod_data_source_block           I
_cod_database_code               2235675
_cod_database_fobs_code          2235675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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_symmetry_multiplicity
Cd Cd 0.5000 0.44301(4) 0.7500 0.04150(16) Uani d S 1 2
N N1 0.52779(6) 0.2994(3) 0.9175(3) 0.0358(6) Uani d . 1 1
N N2 0.56616(6) 0.2968(3) 0.9179(3) 0.0367(6) Uani d . 1 1
S S1 0.56402(2) 0.50756(11) 0.71527(10) 0.0483(3) Uani d . 1 1
S S2 0.62987(2) 0.39583(11) 0.83639(11) 0.0540(3) Uani d . 1 1
C C1 0.51250(9) 0.2128(3) 1.0048(3) 0.0398(7) Uani d . 1 1
H H1 0.5276 0.1511 1.0578 0.048 Uiso calc R 1 1
C C2 0.47320(8) 0.2078(3) 1.0235(3) 0.0395(7) Uani d . 1 1
H H2 0.4587 0.2715 0.9710 0.047 Uiso calc R 1 1
C C3 0.45573(8) 0.1191(4) 1.1103(4) 0.0415(8) Uani d . 1 1
H H3 0.4705 0.0526 1.1570 0.050 Uiso calc R 1 1
C C4 0.41607(8) 0.1147(3) 1.1403(3) 0.0381(7) Uani d . 1 1
C C5 0.39164(8) 0.2100(4) 1.0849(4) 0.0436(8) Uani d . 1 1
H H5 0.4007 0.2808 1.0244 0.052 Uiso calc R 1 1
C C6 0.35458(8) 0.2033(4) 1.1162(4) 0.0476(9) Uani d . 1 1
H H6 0.3383 0.2695 1.0779 0.057 Uiso calc R 1 1
C C7 0.34086(9) 0.1000(4) 1.2038(4) 0.0511(9) Uani d . 1 1
H H7 0.3152 0.0949 1.2243 0.061 Uiso calc R 1 1
C C8 0.36437(11) 0.0055(5) 1.2607(4) 0.0516(10) Uani d . 1 1
H H8 0.3550 -0.0643 1.3220 0.062 Uiso calc R 1 1
C C9 0.40186(10) 0.0116(5) 1.2288(4) 0.0455(8) Uani d . 1 1
H H9 0.4180 -0.0550 1.2675 0.055 Uiso calc R 1 1
C C10 0.58178(8) 0.3856(3) 0.8347(3) 0.0391(7) Uani d . 1 1
C C11 0.64403(8) 0.2893(4) 0.9912(4) 0.0455(8) Uani d . 1 1
H H11A 0.6300 0.3118 1.0829 0.055 Uiso calc R 1 1
H H11B 0.6399 0.1939 0.9668 0.055 Uiso calc R 1 1
C C12 0.68464(8) 0.3169(3) 1.0126(3) 0.0413(8) Uani d . 1 1
C C13 0.69639(9) 0.4203(4) 1.1010(5) 0.0577(10) Uani d . 1 1
H H13 0.6787 0.4747 1.1506 0.069 Uiso calc R 1 1
C C14 0.73377(10) 0.4472(4) 1.1193(5) 0.0619(12) Uani d . 1 1
H H14 0.7415 0.5188 1.1818 0.074 Uiso calc R 1 1
C C15 0.75932(9) 0.3706(4) 1.0474(4) 0.0538(10) Uani d . 1 1
H H15 0.7849 0.3884 1.0598 0.065 Uiso calc R 1 1
C C16 0.74806(8) 0.2689(4) 0.9579(5) 0.0593(10) Uani d . 1 1
H H16 0.7659 0.2167 0.9065 0.071 Uiso calc R 1 1
C C17 0.71095(8) 0.2401(4) 0.9404(4) 0.0517(9) Uani d . 1 1
H H17 0.7035 0.1675 0.8787 0.062 Uiso calc R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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 Cd N1 4_656 . 103.00(12) yes
N1 Cd S1 4_656 . 119.99(6) yes
N1 Cd S1 . . 80.27(6) yes
N1 Cd S1 4_656 4_656 80.27(6) ?
N1 Cd S1 . 4_656 119.99(6) no
S1 Cd S1 . 4_656 149.19(5) yes
C1 N1 N2 . . 114.6(2) no
C1 N1 Cd . . 128.5(2) no
N2 N1 Cd . . 116.73(17) no
C10 N2 N1 . . 115.2(2) no
C10 S1 Cd . . 95.10(11) no
C10 S2 C11 . . 104.71(14) no
N1 C1 C2 . . 121.3(3) no
N1 C1 H1 . . 119.3 no
C2 C1 H1 . . 119.3 no
C3 C2 C1 . . 124.1(3) no
C3 C2 H2 . . 117.9 no
C1 C2 H2 . . 117.9 no
C2 C3 C4 . . 126.3(3) no
C2 C3 H3 . . 116.9 no
C4 C3 H3 . . 116.9 no
C5 C4 C9 . . 118.1(3) no
C5 C4 C3 . . 122.7(3) no
C9 C4 C3 . . 119.2(3) no
C6 C5 C4 . . 121.1(3) no
C6 C5 H5 . . 119.5 no
C4 C5 H5 . . 119.5 no
C5 C6 C7 . . 120.1(3) no
C5 C6 H6 . . 119.9 no
C7 C6 H6 . . 119.9 no
C8 C7 C6 . . 119.9(3) no
C8 C7 H7 . . 120.0 no
C6 C7 H7 . . 120.0 no
C7 C8 C9 . . 120.2(4) no
C7 C8 H8 . . 119.9 no
C9 C8 H8 . . 119.9 no
C8 C9 C4 . . 120.6(4) no
C8 C9 H9 . . 119.7 no
C4 C9 H9 . . 119.7 no
N2 C10 S1 . . 132.2(2) no
N2 C10 S2 . . 118.3(2) no
S1 C10 S2 . . 109.45(17) no
C12 C11 S2 . . 105.4(2) no
C12 C11 H11A . . 110.7 no
S2 C11 H11A . . 110.7 no
C12 C11 H11B . . 110.7 no
S2 C11 H11B . . 110.7 no
H11A C11 H11B . . 108.8 no
C13 C12 C17 . . 118.2(3) no
C13 C12 C11 . . 121.0(3) no
C17 C12 C11 . . 120.8(3) no
C12 C13 C14 . . 121.1(3) no
C12 C13 H13 . . 119.4 no
C14 C13 H13 . . 119.4 no
C15 C14 C13 . . 119.9(4) no
C15 C14 H14 . . 120.1 no
C13 C14 H14 . . 120.1 no
C16 C15 C14 . . 119.6(3) no
C16 C15 H15 . . 120.2 no
C14 C15 H15 . . 120.2 no
C15 C16 C17 . . 121.0(3) no
C15 C16 H16 . . 119.5 no
C17 C16 H16 . . 119.5 no
C12 C17 C16 . . 120.1(3) no
C12 C17 H17 . . 119.9 no
C16 C17 H17 . . 119.9 no
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
Cd N1 4_656 2.306(2) no
Cd N1 . 2.306(2) yes
Cd S1 . 2.4285(9) yes
Cd S1 4_656 2.4285(9) no
N1 C1 . 1.291(4) no
N1 N2 . 1.391(3) no
N2 C10 . 1.288(4) no
S1 C10 . 1.744(3) no
S2 C10 . 1.746(3) no
S2 C11 . 1.819(3) no
C1 C2 . 1.435(4) no
C1 H1 . 0.9500 no
C2 C3 . 1.337(4) no
C2 H2 . 0.9500 no
C3 C4 . 1.463(4) no
C3 H3 . 0.9500 no
C4 C5 . 1.392(4) no
C4 C9 . 1.398(5) no
C5 C6 . 1.374(4) no
C5 H5 . 0.9500 no
C6 C7 . 1.388(5) no
C6 H6 . 0.9500 no
C7 C8 . 1.370(6) no
C7 H7 . 0.9500 no
C8 C9 . 1.390(5) no
C8 H8 . 0.9500 no
C9 H9 . 0.9500 no
C11 C12 . 1.510(4) no
C11 H11A . 0.9900 no
C11 H11B . 0.9900 no
C12 C13 . 1.368(5) no
C12 C17 . 1.384(4) no
C13 C14 . 1.391(4) no
C13 H13 . 0.9500 no
C14 C15 . 1.362(5) no
C14 H14 . 0.9500 no
C15 C16 . 1.356(5) no
C15 H15 . 0.9500 no
C16 C17 . 1.385(4) no
C16 H16 . 0.9500 no
C17 H17 . 0.9500 no
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
C13 H13 S2 8_566 0.95 2.75 3.690(4) 170 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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
N1 Cd N1 C1 4_656 -62.5(2) no
S1 Cd N1 C1 . 178.8(3) no
S1 Cd N1 C1 4_656 23.7(3) no
N1 Cd N1 N2 4_656 111.98(19) no
S1 Cd N1 N2 . -6.76(17) no
S1 Cd N1 N2 4_656 -161.87(15) no
C1 N1 N2 C10 . -177.9(3) no
Cd N1 N2 C10 . 6.8(3) no
N1 Cd S1 C10 4_656 -95.26(13) no
N1 Cd S1 C10 . 4.21(13) no
S1 Cd S1 C10 4_656 138.83(11) no
N2 N1 C1 C2 . 176.4(2) no
Cd N1 C1 C2 . -9.0(4) no
N1 C1 C2 C3 . 178.8(3) no
C1 C2 C3 C4 . 176.1(3) no
C2 C3 C4 C5 . -3.2(5) no
C2 C3 C4 C9 . 177.2(3) no
C9 C4 C5 C6 . 0.1(5) no
C3 C4 C5 C6 . -179.5(3) no
C4 C5 C6 C7 . -0.3(5) no
C5 C6 C7 C8 . 0.8(5) no
C6 C7 C8 C9 . -1.1(6) no
C7 C8 C9 C4 . 0.8(6) no
C5 C4 C9 C8 . -0.3(5) no
C3 C4 C9 C8 . 179.3(3) no
N1 N2 C10 S1 . -2.2(4) no
N1 N2 C10 S2 . 176.47(19) no
Cd S1 C10 N2 . -3.1(3) no
Cd S1 C10 S2 . 178.22(14) no
C11 S2 C10 N2 . -10.3(3) no
C11 S2 C10 S1 . 168.62(18) no
C10 S2 C11 C12 . -169.8(2) no
S2 C11 C12 C13 . 86.4(3) no
S2 C11 C12 C17 . -92.0(3) no
C17 C12 C13 C14 . -0.6(6) no
C11 C12 C13 C14 . -179.1(3) no
C12 C13 C14 C15 . 0.7(6) no
C13 C14 C15 C16 . 0.2(6) no
C14 C15 C16 C17 . -1.1(6) no
C13 C12 C17 C16 . -0.2(5) no
C11 C12 C17 C16 . 178.2(3) no
C15 C16 C17 C12 . 1.1(6) no
