#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:51:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179266 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/86/4318643.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_4318643
loop_
_publ_author_name
'Francesco Bigoli'
'Paola Deplano'
'Maria Laura Mercuri'
'Maria Angela Pellinghelli'
'Luca Pilia'
'Gloria Pintus'
'Angela Serpe'
'Emanuele F. Trogu'
_publ_section_title
;
 Ion Pair Charge-Transfer Complexes between Anionic and Cationic
 Metal-Dithiolenes [M(II) = Pd, Pt]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5241
_journal_page_last               5248
_journal_paper_doi               10.1021/ic025788w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C20 H20 N8 Pt2 S8'
_chemical_formula_weight         1019.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                100.63(2)
_cell_angle_beta                 104.04(2)
_cell_angle_gamma                96.90(2)
_cell_formula_units_Z            1
_cell_length_a                   6.784(7)
_cell_length_b                   8.460(6)
_cell_length_c                   13.510(5)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      18
_cell_volume                     728.2(10)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemems AED local upgrade'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens AED diffractometer'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.541838
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2755
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         5.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    23.313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.978
_refine_diff_density_min         -3.839
_refine_diff_density_rms         0.383
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.816
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                1816
_reflns_number_total             2755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025788w_s1.cif
_cod_data_source_block           '[Pt(Me2pipdt)2][Pt(mnt)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1681P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1681P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318643
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.0000 0.0000 0.0373(3) Uani 1 d S . .
Pt2 Pt 0.0000 0.0000 0.0000 0.0392(3) Uani 1 d S . .
S1 S 0.5631(6) 0.2780(4) 0.0577(3) 0.0477(9) Uani 1 d . . .
S2 S 0.5709(6) -0.0226(4) 0.1689(3) 0.0454(8) Uani 1 d . . .
S3 S 0.0070(6) -0.2168(4) 0.0810(3) 0.0519(9) Uani 1 d . . .
S4 S 0.0958(6) 0.1789(5) 0.1601(3) 0.0511(9) Uani 1 d . . .
N1 N 0.591(2) 0.4521(13) 0.2434(9) 0.050(3) Uani 1 d . . .
N2 N 0.674(2) 0.2028(13) 0.3430(10) 0.053(3) Uani 1 d . . .
N3 N 0.119(3) -0.3082(19) 0.3432(11) 0.078(5) Uani 1 d . . .
N4 N 0.242(3) 0.193(2) 0.4403(12) 0.075(4) Uani 1 d . . .
C1 C 0.596(2) 0.3087(14) 0.1860(11) 0.046(3) Uani 1 d . . .
C2 C 0.620(2) 0.1725(16) 0.2408(9) 0.043(3) Uani 1 d . . .
C3 C 0.738(3) 0.3698(19) 0.4056(14) 0.074(6) Uani 1 d . . .
H3A H 0.8814 0.4085 0.4106 0.04(2) Uiso 1 calc R . .
H3B H 0.7244 0.3730 0.4757 0.04(2) Uiso 1 calc R . .
C4 C 0.604(3) 0.4780(17) 0.3543(12) 0.064(5) Uani 1 d . . .
H4A H 0.4663 0.4543 0.3632 0.04(2) Uiso 1 calc R . .
H4B H 0.6602 0.5915 0.3879 0.04(2) Uiso 1 calc R . .
C5 C 0.547(3) 0.5841(16) 0.1917(12) 0.066(5) Uani 1 d . . .
H5A H 0.4197 0.5494 0.1374 0.12(3) Uiso 1 calc R . .
H5B H 0.6567 0.6140 0.1618 0.12(3) Uiso 1 calc R . .
H5C H 0.5347 0.6766 0.2417 0.12(3) Uiso 1 calc R . .
C6 C 0.704(3) 0.067(2) 0.4023(12) 0.059(4) Uani 1 d . . .
H6A H 0.8128 0.0141 0.3859 0.12(3) Uiso 1 calc R . .
H6B H 0.5781 -0.0106 0.3822 0.12(3) Uiso 1 calc R . .
H6C H 0.7388 0.1131 0.4761 0.12(3) Uiso 1 calc R . .
C7 C 0.085(2) -0.1189(17) 0.2117(11) 0.047(3) Uani 1 d . . .
C8 C 0.100(3) -0.224(2) 0.2854(11) 0.065(5) Uani 1 d . . .
C9 C 0.121(2) 0.0465(17) 0.2453(10) 0.041(3) Uani 1 d . . .
C10 C 0.186(3) 0.119(3) 0.3550(15) 0.065(5) Uani 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 0.0181 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'
Pt Pt -4.5932 6.9264 '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
_geom_angle_publ_flag
S2 Pt1 S2 180.0 . 2_655 ?
S2 Pt1 S1 88.69(12) . . ?
S2 Pt1 S1 91.31(12) 2_655 . ?
S2 Pt1 S1 91.31(12) . 2_655 ?
S2 Pt1 S1 88.69(12) 2_655 2_655 ?
S1 Pt1 S1 180.0 . 2_655 ?
S4 Pt2 S4 180.0 . 2 ?
S4 Pt2 S3 90.14(14) . . ?
S4 Pt2 S3 89.86(14) 2 . ?
S4 Pt2 S3 89.86(14) . 2 ?
S4 Pt2 S3 90.14(14) 2 2 ?
S3 Pt2 S3 180.0 . 2 ?
C1 S1 Pt1 104.8(4) . . ?
C2 S2 Pt1 105.3(4) . . ?
C7 S3 Pt2 101.9(5) . . ?
C9 S4 Pt2 101.8(5) . . ?
C1 N1 C5 118.7(11) . . ?
C1 N1 C4 122.8(12) . . ?
C5 N1 C4 118.0(11) . . ?
C2 N2 C3 121.3(13) . . ?
C2 N2 C6 121.8(11) . . ?
C3 N2 C6 116.3(12) . . ?
N1 C1 C2 116.8(12) . . ?
N1 C1 S1 122.1(10) . . ?
C2 C1 S1 121.0(9) . . ?
N2 C2 C1 120.0(12) . . ?
N2 C2 S2 120.8(10) . . ?
C1 C2 S2 119.2(8) . . ?
N2 C3 C4 109.0(13) . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C3 110.8(14) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 120.9(13) . . ?
C9 C7 S3 123.2(11) . . ?
C8 C7 S3 115.8(11) . . ?
N3 C8 C7 178(2) . . ?
C7 C9 C10 120.0(14) . . ?
C7 C9 S4 122.9(11) . . ?
C10 C9 S4 117.0(12) . . ?
N4 C10 C9 172(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S2 2.264(4) . ?
Pt1 S2 2.264(4) 2_655 ?
Pt1 S1 2.290(4) . ?
Pt1 S1 2.290(4) 2_655 ?
Pt2 S4 2.294(4) . ?
Pt2 S4 2.295(4) 2 ?
Pt2 S3 2.303(4) . ?
Pt2 S3 2.303(4) 2 ?
S1 C1 1.660(14) . ?
S2 C2 1.702(14) . ?
S3 C7 1.727(15) . ?
S4 C9 1.742(14) . ?
N1 C1 1.322(16) . ?
N1 C5 1.446(16) . ?
N1 C4 1.453(18) . ?
N2 C2 1.306(16) . ?
N2 C3 1.461(19) . ?
N2 C6 1.519(18) . ?
N3 C8 1.146(19) . ?
N4 C10 1.15(2) . ?
C1 C2 1.485(17) . ?
C3 C4 1.51(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C9 1.36(2) . ?
C7 C8 1.446(19) . ?
C9 C10 1.43(2) . ?
