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#$Date: 2019-06-20 15:15:14 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551698.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_1551698
loop_
_publ_author_name
'THIRUMARAN, S.'
'SRINIVASAN, N.'
'SHARMA, Vandana'
'GUPTA, Vivek K.'
_publ_section_title
;
 Crystal Structure of
 Bis(μ-4-methylpiperidine-1-carbodithioato-1:2κ3S,S′:S′;2:1κ3S,S′:S′)bis[(4-methylpiperidine-1-carbodithioato-k2S,S′)cadmium(II)]
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              21
_journal_paper_doi               10.2116/xraystruct.28.21
_journal_volume                  28
_journal_year                    2012
_chemical_formula_moiety         'C28 H48 Cd2 N4 S8'
_chemical_formula_sum            'C28 H48 Cd2 N4 S8'
_chemical_formula_weight         921.98
_chemical_name_systematic
;
Bis( -4-methylpiperidine-1-carbodithioato-1:2 3S,S':S';
2:1 3S,S':S')bis[(4-methylpiperidine-1-carbodithioato- 
2S,S')cadmium(II)] 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.632(2)
_cell_angle_beta                 97.216(2)
_cell_angle_gamma                106.241(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5286(6)
_cell_length_b                   11.4221(6)
_cell_length_c                   11.4561(6)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.8
_cell_volume                     954.08(10)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26388
_diffrn_reflns_theta_full        32.18
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0297
_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)+(0.0441P)²+0.1391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5115
_reflns_number_total             6638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            28_21_1.cif
_cod_data_source_block           thiru1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.6182(2) 0.45176(19) 0.74912(17) 0.0373(4) Uani 1 1 d .
C2 C 0.7206(5) 0.6732(3) 0.9412(2) 0.0760(9) Uani 1 1 d .
H2A H 0.6645 0.6218 0.9842 0.091 Uiso 1 1 calc R
H2B H 0.8415 0.6964 0.9718 0.091 Uiso 1 1 calc R
C3 C 0.6850(7) 0.7971(3) 0.9802(3) 0.1021(14) Uani 1 1 d .
H3A H 0.7461 0.8562 1.0713 0.122 Uiso 1 1 calc R
H3B H 0.5651 0.7749 0.9749 0.122 Uiso 1 1 calc R
C4 C 0.7294(6) 0.8751(3) 0.9015(3) 0.0997(13) Uani 1 1 d .
H4 H 0.8524 0.9008 0.9167 0.120 Uiso 1 1 calc R
C5 C 0.6617(7) 0.7806(3) 0.7593(3) 0.0985(13) Uani 1 1 d .
H5A H 0.5396 0.7552 0.7366 0.118 Uiso 1 1 calc R
H5B H 0.7055 0.8292 0.7102 0.118 Uiso 1 1 calc R
C6 C 0.7006(4) 0.6583(2) 0.7172(2) 0.0678(7) Uani 1 1 d .
H6A H 0.8192 0.6813 0.7179 0.081 Uiso 1 1 calc R
H6B H 0.6346 0.5976 0.6275 0.081 Uiso 1 1 calc R
C7 C 0.7026(13) 1.0029(5) 0.9450(5) 0.248(5) Uani 1 1 d .
H7A H 0.5834 0.9862 0.9297 0.372 Uiso 1 1 calc R
H7B H 0.7500 1.0505 0.8972 0.372 Uiso 1 1 calc R
H7C H 0.7567 1.0569 1.0369 0.372 Uiso 1 1 calc R
C8 C 0.1637(3) -0.0978(2) 0.4713(2) 0.0432(4) Uani 1 1 d .
C9 C -0.0530(3) -0.2626(3) 0.2645(2) 0.0638(7) Uani 1 1 d .
H9A H 0.0180 -0.2131 0.2264 0.077 Uiso 1 1 calc R
H9B H -0.1654 -0.2597 0.2442 0.077 Uiso 1 1 calc R
C10 C -0.0622(3) -0.4080(3) 0.2067(3) 0.0651(7) Uani 1 1 d .
H10A H 0.0515 -0.4098 0.2206 0.078 Uiso 1 1 calc R
H10B H -0.1128 -0.4504 0.1129 0.078 Uiso 1 1 calc R
C11 C -0.1654(3) -0.4880(3) 0.2677(3) 0.0699(7) Uani 1 1 d .
H11 H -0.2828 -0.4936 0.2444 0.084 Uiso 1 1 calc R
C12 C -0.0996(3) -0.4143(3) 0.4158(3) 0.0684(7) Uani 1 1 d .
H12A H -0.1740 -0.4611 0.4541 0.082 Uiso 1 1 calc R
H12B H 0.0118 -0.4171 0.4410 0.082 Uiso 1 1 calc R
C13 C -0.0881(3) -0.2681(3) 0.4702(3) 0.0655(7) Uani 1 1 d .
H13A H -0.2006 -0.2644 0.4538 0.079 Uiso 1 1 calc R
H13B H -0.0385 -0.2232 0.5642 0.079 Uiso 1 1 calc R
C14 C -0.1638(6) -0.6300(4) 0.2150(5) 0.1123(14) Uani 1 1 d .
H14A H -0.0502 -0.6268 0.2393 0.168 Uiso 1 1 calc R
H14B H -0.2049 -0.6734 0.1212 0.168 Uiso 1 1 calc R
H14C H -0.2353 -0.6806 0.2508 0.168 Uiso 1 1 calc R
N1 N 0.6665(3) 0.58619(17) 0.79867(15) 0.0479(4) Uani 1 1 d .
N2 N 0.0170(2) -0.19839(19) 0.40710(19) 0.0517(4) Uani 1 1 d .
S1 S 0.58402(7) 0.35533(5) 0.58421(5) 0.04742(12) Uani 1 1 d .
S2 S 0.58769(8) 0.37068(5) 0.84850(5) 0.05157(13) Uani 1 1 d .
S3 S 0.23919(9) -0.03107(7) 0.63755(6) 0.06313(17) Uani 1 1 d .
S4 S 0.28362(7) -0.02672(5) 0.38625(5) 0.04611(12) Uani 1 1 d .
Cd1 Cd 0.499513(19) 0.148365(14) 0.635051(14) 0.04758(6) Uani 1 1 d .
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'
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
N1 C1 S1 120.45(14) . .
N1 C1 S2 120.86(14) . .
S1 C1 S2 118.69(11) . .
C3 C2 N1 114.3(2) . .
C3 C2 H2A 108.7 . .
N1 C2 H2A 108.7 . .
C3 C2 H2B 108.7 . .
N1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C2 C3 C4 116.0(3) . .
C2 C3 H3A 108.3 . .
C4 C3 H3A 108.3 . .
C2 C3 H3B 108.3 . .
C4 C3 H3B 108.3 . .
H3A C3 H3B 107.4 . .
C7 C4 C5 117.0(4) . .
C7 C4 C3 116.0(4) . .
C5 C4 C3 109.4(3) . .
C7 C4 H4 104.2 . .
C5 C4 H4 104.2 . .
C3 C4 H4 104.2 . .
C6 C5 C4 115.8(3) . .
C6 C5 H5A 108.3 . .
C4 C5 H5A 108.3 . .
C6 C5 H5B 108.3 . .
C4 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
C5 C6 N1 114.0(2) . .
C5 C6 H6A 108.8 . .
N1 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
N1 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 S3 121.90(17) . .
N2 C8 S4 119.74(16) . .
S3 C8 S4 118.34(12) . .
N2 C9 C10 110.0(2) . .
N2 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
N2 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 111.6(2) . .
C9 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C14 C11 C10 110.8(3) . .
C14 C11 C12 111.5(3) . .
C10 C11 C12 109.9(2) . .
C14 C11 H11 108.2 . .
C10 C11 H11 108.2 . .
C12 C11 H11 108.2 . .
C13 C12 C11 112.5(2) . .
C13 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
N2 C13 C12 109.4(2) . .
N2 C13 H13A 109.8 . .
C12 C13 H13A 109.8 . .
N2 C13 H13B 109.8 . .
C12 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C1 N1 C6 121.97(17) . .
C1 N1 C2 121.77(17) . .
C6 N1 C2 115.26(18) . .
C8 N2 C9 124.7(2) . .
C8 N2 C13 123.2(2) . .
C9 N2 C13 111.89(19) . .
C1 S1 Cd1 85.83(7) . .
C1 S2 Cd1 85.53(6) . .
C8 S3 Cd1 90.94(7) . .
C8 S4 Cd1 100.10(7) . 2_656
C8 S4 Cd1 83.60(7) . .
Cd1 S4 Cd1 84.278(16) 2_656 .
S3 Cd1 S1 141.84(2) . .
S3 Cd1 S2 109.42(2) . .
S1 Cd1 S2 69.927(16) . .
S3 Cd1 S4 101.41(2) . 2_656
S1 Cd1 S4 113.692(19) . 2_656
S2 Cd1 S4 114.30(2) . 2_656
S3 Cd1 S4 67.091(18) . .
S1 Cd1 S4 94.041(16) . .
S2 Cd1 S4 149.527(19) . .
S4 Cd1 S4 95.722(16) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(2) .
C1 S1 1.7169(18) .
C1 S2 1.7242(19) .
C2 C3 1.443(4) .
C2 N1 1.474(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.504(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C7 1.444(6) .
C4 C5 1.488(4) .
C4 H4 0.9800 .
C5 C6 1.441(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N1 1.470(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N2 1.319(3) .
C8 S3 1.710(2) .
C8 S4 1.746(2) .
C9 N2 1.467(3) .
C9 C10 1.507(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.516(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C14 1.503(4) .
C11 C12 1.517(4) .
C11 H11 0.9800 .
C12 C13 1.509(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N2 1.473(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
S1 Cd1 2.5805(5) .
S2 Cd1 2.5854(6) .
S3 Cd1 2.5781(6) .
S4 Cd1 2.5886(6) 2_656
S4 Cd1 2.7836(6) .
Cd1 S4 2.5886(6) 2_656
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
_geom_torsion_site_symmetry_4
N1 C2 C3 C4 -45.6(5) . .
C2 C3 C4 C7 -176.6(5) . .
C2 C3 C4 C5 48.3(6) . .
C7 C4 C5 C6 175.8(5) . .
C3 C4 C5 C6 -49.7(6) . .
C4 C5 C6 N1 48.5(5) . .
N2 C9 C10 C11 56.7(3) . .
C9 C10 C11 C14 -176.4(3) . .
C9 C10 C11 C12 -52.7(3) . .
C14 C11 C12 C13 175.9(3) . .
C10 C11 C12 C13 52.6(3) . .
C11 C12 C13 N2 -55.6(3) . .
S1 C1 N1 C6 -3.0(3) . .
S2 C1 N1 C6 177.3(2) . .
S1 C1 N1 C2 -171.0(2) . .
S2 C1 N1 C2 9.3(3) . .
C5 C6 N1 C1 148.2(3) . .
C5 C6 N1 C2 -43.1(4) . .
C3 C2 N1 C1 -149.4(3) . .
C3 C2 N1 C6 41.8(4) . .
S3 C8 N2 C9 -178.34(18) . .
S4 C8 N2 C9 3.2(3) . .
S3 C8 N2 C13 -4.5(3) . .
S4 C8 N2 C13 177.08(18) . .
C10 C9 N2 C8 114.0(3) . .
C10 C9 N2 C13 -60.4(3) . .
C12 C13 N2 C8 -115.1(3) . .
C12 C13 N2 C9 59.5(3) . .
N1 C1 S1 Cd1 -178.16(17) . .
S2 C1 S1 Cd1 1.51(11) . .
N1 C1 S2 Cd1 178.16(17) . .
S1 C1 S2 Cd1 -1.51(11) . .
N2 C8 S3 Cd1 -177.00(17) . .
S4 C8 S3 Cd1 1.49(12) . .
N2 C8 S4 Cd1 -99.87(17) . 2_656
S3 C8 S4 Cd1 81.61(12) . 2_656
N2 C8 S4 Cd1 177.13(17) . .
S3 C8 S4 Cd1 -1.39(11) . .
C8 S3 Cd1 S1 64.65(8) . .
C8 S3 Cd1 S2 146.58(7) . .
C8 S3 Cd1 S4 -92.33(7) . 2_656
C8 S3 Cd1 S4 -0.89(7) . .
C1 S1 Cd1 S3 95.25(7) . .
C1 S1 Cd1 S2 -0.94(7) . .
C1 S1 Cd1 S4 -109.49(7) . 2_656
C1 S1 Cd1 S4 152.45(7) . .
C1 S2 Cd1 S3 -138.43(7) . .
C1 S2 Cd1 S1 0.94(7) . .
C1 S2 Cd1 S4 108.66(7) . 2_656
C1 S2 Cd1 S4 -60.83(8) . .
C8 S4 Cd1 S3 0.88(7) . .
Cd1 S4 Cd1 S3 -99.99(2) 2_656 .
C8 S4 Cd1 S1 -144.80(7) . .
Cd1 S4 Cd1 S1 114.325(18) 2_656 .
C8 S4 Cd1 S2 -88.75(7) . .
Cd1 S4 Cd1 S2 170.38(3) 2_656 .
C8 S4 Cd1 S4 100.87(7) . 2_656
Cd1 S4 Cd1 S4 0.0 2_656 2_656
