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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/69/1516981.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_1516981
loop_
_publ_author_name
'Damian C. Onwudiwe'
'Christien A. Strydom'
'Eric C. Hosten'
_publ_section_title
;
 Effect of methyl substituent in pyridine on the spectral and thermal
 properties of pyridyl adducts of Zn(II) and Cd(II) dithiocarbamate
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              1
_journal_page_last               10
_journal_volume                  401
_journal_year                    2013
_chemical_formula_sum            'C22 H23 Cd N3 S4'
_chemical_formula_weight         570.07
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9468(5)
_cell_length_b                   8.9864(3)
_cell_length_c                   8.1711(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1244.38(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20860
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.7523
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.318
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0578
_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)+(0.0890P)²+2.3296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                2964
_reflns_number_total             3162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-401-1-10-1.cif
_cod_data_source_block           ca099
_cod_original_sg_symbol_H-M      Pmn21
_cod_database_code               1516981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, 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
Cd1 Cd 0.0000 0.36726(5) 0.67443(9) 0.02915(16) Uani 1 2 d S
S11 S 0.11865(10) 0.4313(2) 0.8720(2) 0.0439(4) Uani 1 1 d .
S12 S 0.12436(9) 0.21546(19) 0.5976(2) 0.0372(4) Uani 1 1 d .
N1 N 0.2441(3) 0.2708(6) 0.7957(7) 0.0350(12) Uani 1 1 d .
N2 N 0.0000 0.5833(10) 0.5249(10) 0.0366(17) Uani 1 2 d S
C11 C 0.2895(3) 0.1697(6) 0.7003(9) 0.0305(15) Uani 1 1 d .
C12 C 0.3201(5) 0.2143(9) 0.5539(10) 0.0459(16) Uani 1 1 d .
H12 H 0.3103 0.3118 0.5138 0.055 Uiso 1 1 calc R
C13 C 0.3667(5) 0.1131(11) 0.4622(11) 0.055(2) Uani 1 1 d .
H13 H 0.3867 0.1417 0.3582 0.066 Uiso 1 1 calc R
C14 C 0.3830(5) -0.0259(12) 0.5231(12) 0.060(2) Uani 1 1 d .
H14 H 0.4146 -0.0935 0.4624 0.072 Uiso 1 1 calc R
C15 C 0.3524(4) -0.0669(7) 0.6762(16) 0.0528(17) Uani 1 1 d .
H15 H 0.3635 -0.1627 0.7196 0.063 Uiso 1 1 calc R
C16 C 0.3073(4) 0.0290(8) 0.7622(10) 0.0424(15) Uani 1 1 d .
H16 H 0.2873 0.0003 0.8661 0.051 Uiso 1 1 calc R
C17 C 0.1692(3) 0.3057(7) 0.7562(8) 0.0306(12) Uani 1 1 d .
C18 C 0.2838(5) 0.3403(12) 0.9376(14) 0.066(3) Uani 1 1 d .
H18A H 0.3334 0.2881 0.9599 0.099 Uiso 1 1 calc R
H18B H 0.2494 0.3337 1.0338 0.099 Uiso 1 1 calc R
H18C H 0.2948 0.4450 0.9133 0.099 Uiso 1 1 calc R
C21 C 0.0000 0.600(2) 0.3625(16) 0.066(4) Uani 1 2 d S
C22 C 0.0000 0.735(3) 0.288(2) 0.082(6) Uani 1 2 d S
H22 H 0.0000 0.7422 0.1723 0.098 Uiso 1 2 calc SR
C23 C 0.0000 0.860(3) 0.383(3) 0.107(10) Uani 1 2 d S
H23 H 0.0000 0.9553 0.3319 0.128 Uiso 1 2 calc SR
C24 C 0.0000 0.8503(15) 0.554(3) 0.086(7) Uani 1 2 d S
H24 H 0.0000 0.9363 0.6219 0.104 Uiso 1 2 calc SR
C25 C 0.0000 0.7105(12) 0.6180(17) 0.050(3) Uani 1 2 d S
H25 H 0.0000 0.7002 0.7337 0.060 Uiso 1 2 calc SR
C26 C 0.0000 0.454(3) 0.2677(17) 0.091(7) Uani 1 2 d S
H26A H -0.0475 0.4471 0.1997 0.109 Uiso 0.50 1 d PR
H26B H 0.0000 0.3718 0.3466 0.109 Uiso 1 2 d SR
H26C H 0.0470 0.4479 0.1980 0.109 Uiso 0.50 1 d PR
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Cd1 S12 108.48(13) . .
N2 Cd1 S12 108.48(13) . 3
S12 Cd1 S12 109.06(7) . 3
N2 Cd1 S11 98.11(16) . 3
S12 Cd1 S11 151.99(7) . 3
S12 Cd1 S11 69.10(5) 3 3
N2 Cd1 S11 98.12(16) . .
S12 Cd1 S11 69.10(5) . .
S12 Cd1 S11 151.99(7) 3 .
S11 Cd1 S11 99.10(8) 3 .
C17 S11 Cd1 84.2(2) . .
C17 S12 Cd1 85.9(2) . .
C17 N1 C11 121.8(6) . .
C17 N1 C18 121.2(6) . .
C11 N1 C18 117.0(6) . .
C21 N2 C25 117.0(12) . .
C21 N2 Cd1 128.8(11) . .
C25 N2 Cd1 114.2(7) . .
C12 C11 C16 120.2(7) . .
C12 C11 N1 119.9(6) . .
C16 C11 N1 119.8(7) . .
C11 C12 C13 119.1(7) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 120.3(8) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.1(8) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C16 C15 C14 120.4(8) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C11 120.8(8) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
N1 C17 S11 119.7(5) . .
N1 C17 S12 119.4(5) . .
S11 C17 S12 120.8(3) . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C21 C22 123.2(18) . .
N2 C21 C26 113.9(14) . .
C22 C21 C26 122.9(15) . .
C21 C22 C23 118.9(16) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.6 . .
C22 C23 C24 120.8(15) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 116.1(18) . .
C25 C24 H24 121.9 . .
C23 C24 H24 121.9 . .
C24 C25 N2 123.9(15) . .
C24 C25 H25 118.1 . .
N2 C25 H25 118.1 . .
C21 C26 H26A 110.0 . .
C21 C26 H26B 108.4 . .
H26A C26 H26B 109.0 . .
C21 C26 H26C 110.0 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.293(8) .
Cd1 S12 2.5877(16) .
Cd1 S12 2.5878(16) 3
Cd1 S11 2.6423(18) 3
Cd1 S11 2.6423(18) .
S11 C17 1.704(7) .
S12 C17 1.708(7) .
N1 C17 1.347(8) .
N1 C11 1.423(8) .
N1 C18 1.478(10) .
N2 C21 1.336(15) .
N2 C25 1.373(16) .
C11 C12 1.364(11) .
C11 C16 1.395(9) .
C12 C13 1.418(12) .
C12 H12 0.9500 .
C13 C14 1.373(15) .
C13 H13 0.9500 .
C14 C15 1.404(16) .
C14 H14 0.9500 .
C15 C16 1.349(12) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C21 C22 1.35(2) .
C21 C26 1.53(3) .
C22 C23 1.37(3) .
C22 H22 0.9500 .
C23 C24 1.40(3) .
C23 H23 0.9500 .
C24 C25 1.360(19) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9801 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 S11 0.95 2.85 3.664(8) 144.4 2_564
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
_geom_torsion_site_symmetry_1
N2 Cd1 S11 C17 -106.4(3) .
S12 Cd1 S11 C17 0.3(2) .
S12 Cd1 S11 C17 91.8(2) 3
S11 Cd1 S11 C17 153.9(2) 3
N2 Cd1 S12 C17 91.5(3) .
S12 Cd1 S12 C17 -150.5(2) 3
S11 Cd1 S12 C17 -69.4(3) 3
S11 Cd1 S12 C17 -0.3(2) .
S12 Cd1 N2 C21 59.17(8) .
S12 Cd1 N2 C21 -59.17(8) 3
S11 Cd1 N2 C21 -129.76(5) 3
S11 Cd1 N2 C21 129.76(5) .
S12 Cd1 N2 C25 -120.83(8) .
S12 Cd1 N2 C25 120.83(8) 3
S11 Cd1 N2 C25 50.24(5) 3
S11 Cd1 N2 C25 -50.24(5) .
C17 N1 C11 C12 75.5(8) .
C18 N1 C11 C12 -102.4(9) .
C17 N1 C11 C16 -109.0(8) .
C18 N1 C11 C16 73.1(9) .
C16 C11 C12 C13 3.1(11) .
N1 C11 C12 C13 178.6(7) .
C11 C12 C13 C14 -2.3(12) .
C12 C13 C14 C15 0.6(13) .
C13 C14 C15 C16 0.2(12) .
C14 C15 C16 C11 0.6(12) .
C12 C11 C16 C15 -2.3(11) .
N1 C11 C16 C15 -177.8(7) .
C11 N1 C17 S11 -178.3(5) .
C18 N1 C17 S11 -0.4(10) .
C11 N1 C17 S12 5.5(9) .
C18 N1 C17 S12 -176.6(7) .
Cd1 S11 C17 N1 -176.7(5) .
Cd1 S11 C17 S12 -0.5(4) .
Cd1 S12 C17 N1 176.7(5) .
Cd1 S12 C17 S11 0.5(4) .
C25 N2 C21 C22 0.000(8) .
Cd1 N2 C21 C22 180.000(7) .
C25 N2 C21 C26 180.000(4) .
Cd1 N2 C21 C26 0.000(6) .
N2 C21 C22 C23 0.000(10) .
C26 C21 C22 C23 180.000(11) .
C21 C22 C23 C24 0.000(11) .
C22 C23 C24 C25 0.000(12) .
C23 C24 C25 N2 0.000(8) .
C21 N2 C25 C24 0.000(8) .
Cd1 N2 C25 C24 180.000(7) .
