#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300886.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_4300886
loop_
_publ_author_name
'Tyler W. Green'
'Rachel Lieberman'
'Neal Mitchell'
'Jeanette A. Krause Bauer'
'William B. Connick'
_publ_contact_author_address
;     Department of Chemistry

      University of Cincinnati

      Cincinnati, OH 45221-0172 USA

;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
;

Intramolecular Metal...Sulfur Interactions of Platinum(II)

1,4,7-Trithiacyclononane Complexes with Bipyridyl Ligands: The

Relationship between Molecular and Electronic Structures

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1955
_journal_page_last               1965
_journal_paper_doi               10.1021/ic048610d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H24 F12 N2 P2 Pt S3'
_chemical_formula_weight         849.60
_chemical_name_systematic
; 

5,5'-dimethylbipyridine-(1,4,7-trithiacyclononane)platinum(II) 

bis(hexafluorophosphate) 

;
_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   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.035(1)
_cell_angle_beta                 98.061(1)
_cell_angle_gamma                91.283(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6397(4)
_cell_length_b                   10.8449(4)
_cell_length_c                   11.2621(4)
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.83
_cell_volume                     1286.32(8)
_computing_cell_refinement       'Bruker SAINT v6.36A'
_computing_data_collection       'Bruker SMART v5.628'
_computing_data_reduction        'Bruker SAINT v6.36A'
_computing_molecular_graphics
'Bruker SHELXTL v6.12 and Crystal Impact DIAMOND v2.1e (1997)'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART6000 CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17942
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.923
_exptl_absorpt_correction_T_max  0.5889
_exptl_absorpt_correction_T_min  0.3838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+0.8577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                6104
_reflns_number_total             6392
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic048610dsi20041005_061131_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300886
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.331726(8) 0.262683(8) 0.286342(7) 0.01494(3) Uani 1 1 d . . .
S1 S 0.29107(6) 0.20746(6) 0.09009(5) 0.01906(11) Uani 1 1 d . . .
S2 S 0.18192(6) 0.40863(6) 0.24942(5) 0.01879(11) Uani 1 1 d . . .
S3 S 0.12403(6) 0.10157(6) 0.31989(5) 0.02105(12) Uani 1 1 d . . .
N1 N 0.48096(19) 0.14715(19) 0.32984(17) 0.0175(4) Uani 1 1 d . . .
N2 N 0.39867(19) 0.32443(19) 0.45613(17) 0.0172(4) Uani 1 1 d . . .
C1 C 0.5137(2) 0.0555(2) 0.2608(2) 0.0205(5) Uani 1 1 d . . .
H1 H 0.4640 0.0413 0.1849 0.025 Uiso 1 1 calc R . .
C2 C 0.6164(2) -0.0193(2) 0.2947(2) 0.0214(5) Uani 1 1 d . . .
C3 C 0.6895(3) 0.0045(3) 0.4046(2) 0.0257(5) Uani 1 1 d . . .
H3 H 0.7624 -0.0429 0.4298 0.031 Uiso 1 1 calc R . .
C4 C 0.6558(3) 0.0980(3) 0.4777(2) 0.0253(5) Uani 1 1 d . . .
H4 H 0.7048 0.1139 0.5535 0.030 Uiso 1 1 calc R . .
C5 C 0.5505(2) 0.1681(2) 0.4395(2) 0.0186(4) Uani 1 1 d . . .
C6 C 0.5043(2) 0.2673(2) 0.5100(2) 0.0190(4) Uani 1 1 d . . .
C7 C 0.5607(2) 0.3024(2) 0.6238(2) 0.0233(5) Uani 1 1 d . . .
H7 H 0.6352 0.2633 0.6606 0.028 Uiso 1 1 calc R . .
C8 C 0.5068(3) 0.3958(3) 0.6835(2) 0.0250(5) Uani 1 1 d . . .
H8 H 0.5442 0.4200 0.7619 0.030 Uiso 1 1 calc R . .
C9 C 0.3988(2) 0.4537(2) 0.6293(2) 0.0219(5) Uani 1 1 d . . .
C10 C 0.3489(2) 0.4157(2) 0.5144(2) 0.0190(4) Uani 1 1 d . . .
H10 H 0.2763 0.4559 0.4750 0.023 Uiso 1 1 calc R . .
C11 C 0.2272(3) 0.3489(2) 0.0206(2) 0.0238(5) Uani 1 1 d . . .
H11A H 0.2973 0.4102 0.0186 0.029 Uiso 1 1 calc R . .
H11B H 0.1892 0.3311 -0.0632 0.029 Uiso 1 1 calc R . .
C12 C 0.1276(2) 0.4032(2) 0.0875(2) 0.0228(5) Uani 1 1 d . . .
H12A H 0.0484 0.3527 0.0717 0.027 Uiso 1 1 calc R . .
H12B H 0.1087 0.4877 0.0579 0.027 Uiso 1 1 calc R . .
C13 C 0.0448(2) 0.3473(2) 0.3125(2) 0.0223(5) Uani 1 1 d . . .
H13A H 0.0637 0.3542 0.4009 0.027 Uiso 1 1 calc R . .
H13B H -0.0277 0.4011 0.2864 0.027 Uiso 1 1 calc R . .
C14 C 0.0024(2) 0.2151(2) 0.2819(2) 0.0227(5) Uani 1 1 d . . .
H14A H -0.0278 0.2097 0.1948 0.027 Uiso 1 1 calc R . .
H14B H -0.0705 0.1941 0.3244 0.027 Uiso 1 1 calc R . .
C15 C 0.1325(3) 0.0263(2) 0.1771(2) 0.0240(5) Uani 1 1 d . . .
H15A H 0.2040 -0.0312 0.1889 0.029 Uiso 1 1 calc R . .
H15B H 0.0538 -0.0242 0.1562 0.029 Uiso 1 1 calc R . .
C16 C 0.1489(2) 0.1069(2) 0.0701(2) 0.0218(5) Uani 1 1 d . . .
H16A H 0.0733 0.1588 0.0522 0.026 Uiso 1 1 calc R . .
H16B H 0.1521 0.0530 -0.0003 0.026 Uiso 1 1 calc R . .
C17 C 0.6487(3) -0.1178(3) 0.2105(2) 0.0284(6) Uani 1 1 d . . .
H17A H 0.7115 -0.0848 0.1623 0.043 Uiso 1 1 calc R . .
H17B H 0.5717 -0.1441 0.1575 0.043 Uiso 1 1 calc R . .
H17C H 0.6839 -0.1885 0.2569 0.043 Uiso 1 1 calc R . .
C18 C 0.3346(3) 0.5527(3) 0.6914(2) 0.0291(6) Uani 1 1 d . . .
H18A H 0.2808 0.6008 0.6315 0.044 Uiso 1 1 calc R . .
H18B H 0.3992 0.6073 0.7362 0.044 Uiso 1 1 calc R . .
H18C H 0.2822 0.5145 0.7468 0.044 Uiso 1 1 calc R . .
P1 P 0.28667(7) -0.25066(7) 0.98922(6) 0.02914(15) Uani 1 1 d . . .
F11A F 0.3536(4) -0.1456(4) 1.0724(5) 0.0682(13) Uani 0.75 1 d P A 1
F12A F 0.2790(4) -0.3333(4) 1.1109(3) 0.0526(9) Uani 0.75 1 d P A 1
F11B F 0.3645(11) -0.1058(10) 1.0088(11) 0.050(3) Uani 0.25 1 d P A 2
F12B F 0.3092(11) -0.2646(13) 1.1184(8) 0.052(3) Uani 0.25 1 d P A 2
F13 F 0.15210(19) -0.1922(2) 1.0010(2) 0.0552(6) Uani 1 1 d . A .
F14 F 0.21179(19) -0.36556(18) 0.92087(19) 0.0435(5) Uani 1 1 d . A .
F15 F 0.2864(3) -0.1884(3) 0.8625(3) 0.0818(10) Uani 1 1 d . A .
F16 F 0.4204(2) -0.3089(2) 0.9768(2) 0.0585(6) Uani 1 1 d . A .
P2 P 1.00394(7) -0.28072(6) 0.33382(6) 0.02412(13) Uani 1 1 d . . .
F21 F 1.0131(3) -0.18443(19) 0.44140(18) 0.0556(6) Uani 1 1 d . . .
F22 F 1.07171(19) -0.38176(17) 0.42324(16) 0.0391(4) Uani 1 1 d . . .
F23 F 0.8689(2) -0.3283(2) 0.3641(3) 0.0687(8) Uani 1 1 d . . .
F24 F 1.13812(16) -0.23213(19) 0.30464(16) 0.0384(4) Uani 1 1 d . . .
F25 F 0.93576(16) -0.18143(17) 0.24225(17) 0.0369(4) Uani 1 1 d . . .
F26 F 0.9946(2) -0.37726(18) 0.22492(17) 0.0497(5) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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
N1 Pt N2 79.70(8) . . ?
N1 Pt S2 173.13(6) . . ?
N2 Pt S2 94.99(6) . . ?
N1 Pt S1 96.04(6) . . ?
N2 Pt S1 169.80(6) . . ?
S2 Pt S1 88.47(2) . . ?
N1 Pt S3 100.50(6) . . ?
N2 Pt S3 103.88(6) . . ?
S2 Pt S3 84.95(2) . . ?
S1 Pt S3 85.96(2) . . ?
C11 S1 C16 100.72(12) . . ?
C11 S1 Pt 101.91(8) . . ?
C16 S1 Pt 108.07(8) . . ?
C13 S2 C12 102.82(12) . . ?
C13 S2 Pt 105.10(9) . . ?
C12 S2 Pt 106.25(9) . . ?
C14 S3 C15 103.06(12) . . ?
C14 S3 Pt 95.46(9) . . ?
C15 S3 Pt 90.88(9) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Pt 125.79(16) . . ?
C5 N1 Pt 115.03(16) . . ?
C10 N2 C6 119.4(2) . . ?
C10 N2 Pt 125.63(17) . . ?
C6 N2 Pt 114.93(16) . . ?
N1 C1 C2 123.2(2) . . ?
C1 C2 C3 117.6(2) . . ?
C1 C2 C17 119.9(2) . . ?
C3 C2 C17 122.5(2) . . ?
C2 C3 C4 119.7(2) . . ?
C5 C4 C3 119.8(2) . . ?
N1 C5 C4 120.4(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 124.6(2) . . ?
N2 C6 C7 120.6(2) . . ?
N2 C6 C5 115.2(2) . . ?
C7 C6 C5 124.1(2) . . ?
C6 C7 C8 119.2(2) . . ?
C9 C8 C7 120.4(2) . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 C18 120.1(2) . . ?
C8 C9 C18 122.5(2) . . ?
N2 C10 C9 123.0(2) . . ?
C12 C11 S1 112.02(17) . . ?
C11 C12 S2 111.12(17) . . ?
C14 C13 S2 117.75(18) . . ?
C13 C14 S3 114.72(17) . . ?
C16 C15 S3 118.07(18) . . ?
C15 C16 S1 114.76(17) . . ?
F12B P1 F15 158.9(6) . . ?
F11A P1 F15 100.2(2) . . ?
F12B P1 F16 91.1(5) . . ?
F11A P1 F16 90.85(18) . . ?
F15 P1 F16 89.27(16) . . ?
F12B P1 F14 113.6(6) . . ?
F11A P1 F14 172.0(2) . . ?
F15 P1 F14 87.49(14) . . ?
F16 P1 F14 91.64(12) . . ?
F12B P1 F13 89.2(5) . . ?
F11A P1 F13 89.36(17) . . ?
F15 P1 F13 90.48(16) . . ?
F16 P1 F13 179.71(12) . . ?
F14 P1 F13 88.19(11) . . ?
F11A P1 F12A 87.9(2) . . ?
F15 P1 F12A 171.9(2) . . ?
F16 P1 F12A 89.77(18) . . ?
F14 P1 F12A 84.48(17) . . ?
F13 P1 F12A 90.45(18) . . ?
F12B P1 F11B 87.8(7) . . ?
F15 P1 F11B 71.1(4) . . ?
F16 P1 F11B 88.2(4) . . ?
F14 P1 F11B 158.6(4) . . ?
F13 P1 F11B 91.9(4) . . ?
F24 P2 F21 89.57(12) . . ?
F24 P2 F23 179.35(15) . . ?
F21 P2 F23 89.80(15) . . ?
F24 P2 F22 90.48(11) . . ?
F21 P2 F22 90.09(11) . . ?
F23 P2 F22 89.67(12) . . ?
F24 P2 F26 90.32(12) . . ?
F21 P2 F26 179.73(12) . . ?
F23 P2 F26 90.30(15) . . ?
F22 P2 F26 90.15(10) . . ?
F24 P2 F25 89.59(10) . . ?
F21 P2 F25 91.00(12) . . ?
F23 P2 F25 90.27(11) . . ?
F22 P2 F25 178.91(11) . . ?
F26 P2 F25 88.76(10) . . ?
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
Pt N1 2.050(2) . ?
Pt N2 2.0512(19) . ?
Pt S2 2.2686(6) . ?
Pt S1 2.2692(6) . ?
Pt S3 2.8532(6) . ?
S1 C11 1.824(3) . ?
S1 C16 1.833(3) . ?
S2 C13 1.823(3) . ?
S2 C12 1.835(2) . ?
S3 C14 1.814(3) . ?
S3 C15 1.817(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.364(3) . ?
N2 C10 1.346(3) . ?
N2 C6 1.362(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.387(4) . ?
C2 C17 1.505(3) . ?
C3 C4 1.391(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.470(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.393(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.386(3) . ?
C9 C18 1.508(4) . ?
C11 C12 1.512(4) . ?
C13 C14 1.518(4) . ?
C15 C16 1.517(4) . ?
P1 F12B 1.449(10) . ?
P1 F11A 1.568(4) . ?
P1 F15 1.579(3) . ?
P1 F16 1.593(2) . ?
P1 F14 1.601(2) . ?
P1 F13 1.601(2) . ?
P1 F12A 1.649(4) . ?
P1 F11B 1.758(11) . ?
P2 F24 1.5880(18) . ?
P2 F21 1.590(2) . ?
P2 F23 1.597(2) . ?
P2 F22 1.6026(18) . ?
P2 F26 1.603(2) . ?
P2 F25 1.6049(18) . ?
