#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004667.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_2004667
loop_
_publ_author_name
'Heath, G. A.'
'Hockless, D. C. R.'
'Prenzler, P. D.'
_publ_section_title
;Bis(N,N-cyclo-heptamethylenedithiocarbamato-S,S')platinum(II),
 a Platinum Dithiocarbamate Containing a Large Carbocyclic Ring
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              537
_journal_page_last               539
_journal_paper_doi               10.1107/S0108270195011383
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt (C8 H14 N1 S2)2]'
_chemical_formula_moiety         'C16 H28 N2 Pt S4 '
_chemical_formula_sum            'C16 H28 N2 Pt S4'
_chemical_formula_weight         571.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.089(3)
_cell_length_b                   13.7810(10)
_cell_length_c                   10.141(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213.0(10)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      18.8
_cell_volume                     990.4(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al, 1992)'
_diffrn_ambient_temperature      213.0(10)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1998
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0.61
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.478
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type
'empirical using azimuthal (\y) scan data (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       prism
_exptl_crystal_F_000             560.00
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       1.2E-7(5)
_refine_ls_extinction_method
'Zachariasen (1968) type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.820
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0470
_reflns_number_observed          1291
_reflns_number_total             1845
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1052.cif
_cod_data_source_block           ta1052
_cod_original_cell_volume        990.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H28 N2 Pt S4 '
_cod_database_code               2004667
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt(1) 0.0349(3) 0.0336(3) 0.0333(3) 0.0013(4) 0.0003(2) -0.0023(4)
S(1) 0.0320(10) 0.045(2) 0.050(2) 0.0020(10) 0.0040(10) 0.007(2)
S(2) 0.0320(10) 0.048(2) 0.052(2) -0.0020(10) 0.0060(10) 0.000(2)
N(1) 0.030(5) 0.042(6) 0.071(8) 0.003(5) -0.005(5) -0.001(5)
C(1) 0.042(7) 0.038(7) 0.041(7) 0.001(5) 0.002(5) -0.012(6)
C(2) 0.034(6) 0.054(8) 0.038(7) 0.008(6) 0.008(5) 0.008(6)
C(3) 0.031(6) 0.047(8) 0.058(8) -0.004(6) -0.002(6) 0.014(6)
C(4) 0.040(7) 0.044(7) 0.066(9) -0.004(6) 0.003(6) -0.006(7)
C(5) 0.063(9) 0.051(8) 0.050(8) -0.002(7) 0.011(7) -0.008(7)
C(6) 0.042(7) 0.062(9) 0.070(10) -0.001(7) 0.016(7) -0.008(8)
C(7) 0.026(6) 0.054(8) 0.068(9) 0.006(6) 0.007(6) 0.018(7)
C(8) 0.032(6) 0.055(9) 0.058(8) 0.003(6) -0.006(6) 0.002(7)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Pt(1) 0 0 .5 .0340(2) Uani
S(1) .0674(4) .1381(2) .3792(3) .0422(8) Uani
S(2) -0.2919(4) .0634(2) .4362(3) .0440(9) Uani
N(1) -0.2510(10) .2235(8) .2870(10) .048(3) Uani
C(1) -0.171(2) .1533(9) .3580(10) .040(3) Uani
C(2) -0.133(2) .3024(10) .2290(10) .042(4) Uani
C(3) -.073(2) .3771(10) .3330(10) .046(4) Uani
C(4) -0.224(2) .4343(10) .3990(10) .050(4) Uani
C(5) -0.361(2) .3730(10) .4850(10) .054(4) Uani
C(6) -0.555(2) .3510(10) .4150(10) .058(4) Uani
C(7) -0.552(2) .3160(10) .2720(10) .049(4) Uani
C(8) -0.458(2) .2206(10) .2480(10) .048(4) Uani
H(2a) -0.0234 .2744 .1926 .0504 Uiso
H(2b) -0.2045 .3341 .1612 .0504 Uiso
H(3a) -0.0043 .3434 .4006 .0548 Uiso
H(3b) .0077 .4223 .2921 .0548 Uiso
H(4a) -0.1650 .4814 .4547 .0603 Uiso
H(4b) -0.2979 .4661 .3327 .0603 Uiso
H(5a) -0.3010 .3129 .5065 .0653 Uiso
H(5b) -0.3836 .4075 .5644 .0653 Uiso
H(6a) -0.6162 .3023 .4645 .0694 Uiso
H(6b) -0.6273 .4089 .4160 .0694 Uiso
H(7a) -0.6797 .3107 .2416 .0593 Uiso
H(7b) -0.4894 .3638 .2224 .0593 Uiso
H(8a) -0.5178 .1719 .2987 .0577 Uiso
H(8b) -0.4704 .2052 .1572 .0577 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 1
0 2 0
0 0 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Pt(1) S(1) 180.0 yes
S(1) Pt(1) S(2) 74.80(10) yes
S(1) Pt(1) S(2) 105.20(10) no
S(1) Pt(1) S(2) 105.20(10) no
S(1) Pt(1) S(2) 74.80(10) no
S(2) Pt(1) S(2) 180.0 no
Pt(1) S(1) C(1) 87.2(4) yes
Pt(1) S(2) C(1) 87.0(4) yes
C(1) N(1) C(2) 120.5(10) yes
C(1) N(1) C(8) 121.0(10) yes
C(2) N(1) C(8) 117.7(10) yes
S(1) C(1) S(2) 111.0(7) yes
S(1) C(1) N(1) 124.4(10) yes
S(2) C(1) N(1) 124.5(9) yes
N(1) C(2) C(3) 111.5(10) yes
C(2) C(3) C(4) 118.0(10) no
C(3) C(4) C(5) 114.0(10) no
C(4) C(5) C(6) 113.0(10) no
C(5) C(6) C(7) 117.0(10) no
C(6) C(7) C(8) 116.0(10) no
N(1) C(8) C(7) 111.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) S(1) 2.320(3) yes
Pt(1) S(2) 2.324(3) yes
S(1) C(1) 1.710(10) yes
S(2) C(1) 1.710(10) yes
N(1) C(1) 1.33(2) yes
N(1) C(2) 1.50(2) yes
N(1) C(8) 1.51(2) yes
C(2) C(3) 1.53(2) yes
C(3) C(4) 1.50(2) no
C(4) C(5) 1.57(2) no
C(5) C(6) 1.57(2) no
C(6) C(7) 1.52(2) no
C(7) C(8) 1.50(2) no
