#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/19/4321980.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_4321980
loop_
_publ_author_name
'Christopher E. Keefer'
'Robert D. Bereman'
'Suzanne T. Purrington'
'Brian W. Knight'
'Paul D. Boyle'
_publ_contact_author_address
;
Department of Chemistry
Box 8204
North Carolina State University
Raleigh, NC 27695-8204
;
_publ_contact_author_email       R_Bereman@ncsu.edu
_publ_contact_author_fax         1(919)5155079
_publ_contact_author_name        'Robert D. Bereman'
_publ_contact_author_phone       1(919)5151963
_publ_section_title
;
 The 195Pt NMR of L2Pt(1,2-dithiolene) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2294
_journal_page_last               2302
_journal_paper_doi               10.1021/ic980369d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'Pt C12 H16 S4 '
_chemical_formula_sum            'C12 H16 Pt S4'
_chemical_formula_weight         483.58
_chemical_name_common            (COD)Pt(dddt)
_chemical_name_systematic
;
(1,5-cyclooctadiene)(5,6-dihydro-1,4-dithiin-2,3-dithiolate)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.870(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.2420(10)
_cell_length_b                   10.7510(10)
_cell_length_c                   13.289(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      20.00
_cell_volume                     1426.5(3)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-6    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .072
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2938
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        .3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.48
_exptl_absorpt_correction_T_max  .9960
_exptl_absorpt_correction_T_min  .3570
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             914.31
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .21
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.57
_refine_ls_extinction_coef       0.0199(16)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2306
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         .015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+ .0005F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .048
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          2310
_reflns_number_total             2512
_reflns_observed_criterion       'Inet >  .5\s(Inet)'
_cod_data_source_file            ic980369d_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ .0005F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(\s^2^(F)+
.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'Pt C12 H16 S4 '
_cod_database_code               4321980
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,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
_atom_site_aniso_type_symbol
Pt .0282(2) .0278(2) .0241(2) .00090(15) .00604(14) .00267(14) Pt
S1 .0303(12) .0355(11) .0298(12) .0027(10) .0032(10) .0105(9) S
S2 .0431(14) .0442(13) .0276(12) -.0038(11) .0012(10) .0127(10) S
S3 .0474(17) .0489(14) .0406(15) -.0033(13) -.0141(12) .0066(12) S
S4 .0421(15) .0726(18) .0381(14) -.0181(14) .0045(12) .0087(13) S
C1 .028(5) .039(5) .034(5) -.002(4) .005(4) -.004(4) C
C2 .030(5) .032(4) .030(5) .004(4) .004(4) .003(4) C
C3 .125(12) .056(7) .037(6) -.033(8) -.015(7) -.007(5) C
C4 .146(14) .086(10) .049(7) -.077(10) -.016(8) .010(7) C
C5 .035(5) .040(5) .042(6) -.002(4) .001(4) .007(4) C
C6 .049(6) .051(6) .030(5) -.001(5) .002(5) .003(4) C
C7 .21(2) .059(8) .049(8) -.037(11) -.009(10) -.011(6) C
C8 .099(11) .050(7) .075(9) -.032(7) .018(8) -.005(6) C
C9 .035(6) .052(6) .058(6) -.017(5) .013(5) .015(5) C
C10 .043(6) .067(7) .044(6) -.006(6) .021(5) .011(5) C
C11 .085(11) .118(14) .091(11) .036(9) .059(9) .041(9) C
C12 .040(7) .116(11) .081(10) .021(8) .015(7) .030(9) C
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Pt .37917(3) .94642(3) .21622(2) .02668(20) Uij ? . Pt
S1 .5157(2) 1.0861(2) .16252(17) .0324(11) Uij ? . S
S2 .5369(3) .9200(2) .36321(18) .0393(12) Uij ? . S
S3 .8158(3) 1.0051(3) .4448(2) .0494(15) Uij ? . S
S4 .7901(3) 1.1771(3) .23508(20) .0516(15) Uij ? . S
C1 .6633(9) 1.0823(8) .2606(7) .034(5) Uij ? . C
C2 .6712(9) 1.0112(8) .3456(7) .031(4) Uij ? . C
C3 .8578(16) 1.1688(11) .4502(9) .078(9) Uij ? . C
C4 .8797(17) 1.2284(14) .3614(10) .099(10) Uij ? . C
C5 .2011(10) 1.0167(9) .1089(8) .040(5) Uij ? . C
C6 .2564(11) .9213(9) .0591(7) .044(6) Uij ? . C
C7 .209(2) .7906(13) .0507(11) .111(13) Uij ? . C
C8 .2118(15) .7174(11) .1402(10) .075(9) Uij ? . C
C9 .2755(10) .7731(10) .2416(8) .048(6) Uij ? . C
C10 .2249(11) .8711(11) .2898(8) .050(6) Uij ? . C
C11 .0959(16) .9362(15) .2478(13) .092(11) Uij ? . C
C12 .0839(13) 1.0087(16) .1565(12) .079(9) Uij ? . C
H3a .932 1.184 .507 .0826 Uiso ? . H
H3b .783 1.213 .465 .0826 Uiso ? . H
H4a .869 1.317 .367 .1036 Uiso ? . H
H4b .973 1.215 .364 .1036 Uiso ? . H
H5 .222 1.100 .092 .0490 Uiso ? . H
H6 .311 .946 .013 .0531 Uiso ? . H
H7a .262 .746 .012 .1155 Uiso ? . H
H7b .120 .790 .008 .1155 Uiso ? . H
H8a .120 .704 .141 .0848 Uiso ? . H
H8b .250 .638 .132 .0848 Uiso ? . H
H9 .342 .720 .284 .0583 Uiso ? . H
H10 .256 .881 .363 .0613 Uiso ? . H
H11a .060 .983 .297 .1082 Uiso ? . H
H11b .031 .872 .224 .1082 Uiso ? . H
H12a .009 .983 .103 .0888 Uiso ? . H
H12b .064 1.092 .175 .0888 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt ? -2.352 8.388 'International Tables Vol. IV Table 2.2B'
C ? .002 .002 'International Tables Vol. IV Table 2.2B'
H ? .000 .000 'International Tables Vol. IV Table 2.2B'
S ? .110 .124 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
8 0 0
0 8 0
0 0 6
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 PT S2 89.02(8) ? ? ? ?
S1 PT C5 92.8(3) ? ? ? ?
S1 PT C6 92.6(3) ? ? ? ?
S1 PT C9 163.0(3) ? ? ? ?
S1 PT C10 160.1(3) ? ? ? ?
S2 PT C5 160.1(3) ? ? ? ?
S2 PT C6 162.3(3) ? ? ? ?
S2 PT C9 92.1(3) ? ? ? ?
S2 PT C10 90.9(3) ? ? ? ?
C5 PT C6 37.4(4) ? ? ? ?
C5 PT C9 91.8(4) ? ? ? ?
C5 PT C10 80.7(4) ? ? ? ?
C6 PT C9 81.3(4) ? ? ? ?
C6 PT C10 93.5(4) ? ? ? ?
C9 PT C10 36.9(4) ? ? ? ?
PT S1 C1 103.8(3) ? ? ? ?
PT S2 C2 104.3(3) ? ? ? ?
C2 S3 C3 98.5(5) ? ? ? ?
C1 S4 C4 104.1(6) ? ? ? ?
S1 C1 S4 113.3(5) ? ? ? ?
S1 C1 C2 120.8(7) ? ? ? ?
S4 C1 C2 125.8(8) ? ? ? ?
S2 C2 S3 115.9(5) ? ? ? ?
S2 C2 C1 121.8(7) ? ? ? ?
S3 C2 C1 122.2(7) ? ? ? ?
S3 C3 C4 119.5(9) ? ? ? ?
S4 C4 C3 119.8(9) ? ? ? ?
PT C5 C6 71.9(6) ? ? ? ?
PT C5 C12 109.9(8) ? ? ? ?
C6 C5 C12 127.5(11) ? ? ? ?
PT C6 C5 70.7(6) ? ? ? ?
PT C6 C7 107.2(7) ? ? ? ?
C5 C6 C7 124.7(12) ? ? ? ?
C6 C7 C8 121.1(11) ? ? ? ?
C7 C8 C9 117.3(10) ? ? ? ?
PT C9 C8 109.3(7) ? ? ? ?
PT C9 C10 70.9(6) ? ? ? ?
C8 C9 C10 126.1(10) ? ? ? ?
PT C10 C9 72.2(5) ? ? ? ?
PT C10 C11 109.1(7) ? ? ? ?
C9 C10 C11 125.0(12) ? ? ? ?
C10 C11 C12 118.6(10) ? ? ? ?
C5 C12 C11 118.1(11) ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT S1 2.272(2) ? ? ?
PT S2 2.258(2) ? ? ?
PT C5 2.184(10) ? ? ?
PT C6 2.201(10) ? ? ?
PT C9 2.208(9) ? ? ?
PT C10 2.190(9) ? ? ?
S1 C1 1.763(10) ? ? ?
S2 C2 1.747(9) ? ? ?
S3 C2 1.751(10) ? ? ?
S3 C3 1.809(12) ? ? ?
S4 C1 1.742(10) ? ? ?
S4 C4 1.811(12) ? ? ?
C1 C2 1.352(13) ? ? ?
C3 C4 1.404(18) ? ? ?
C5 C6 1.406(15) ? ? ?
C5 C12 1.479(16) ? ? ?
C6 C7 1.482(17) ? ? ?
C7 C8 1.421(20) ? ? ?
C8 C9 1.486(17) ? ? ?
C9 C10 1.392(16) ? ? ?
C10 C11 1.489(19) ? ? ?
C11 C12 1.42(2) ? ? ?
