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#$Date: 2016-03-22 11:35:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178906 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113577.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_4113577
loop_
_publ_author_name
'Terence L. Schull'
'James G. Kushmerick'
'Charles H. Patterson'
'Clifford George'
'Martin H. Moore'
'Steven K. Pollack'
'Ranganathan Shashidhar'
_publ_section_title
;
 Ligand Effects on Charge Transport in Platinum(II) Acetylides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3202
_journal_page_last               3203
_journal_paper_doi               10.1021/ja029564o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C32 H44 O8 P2 Pt S2'
_chemical_formula_weight         877.82
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.34(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.430(1)
_cell_length_b                   29.662(1)
_cell_length_c                   9.374(1)
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.9
_cell_measurement_theta_min      2.98
_cell_volume                     1910.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9633
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         5.32
_exptl_absorpt_coefficient_mu    9.047
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0290
_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)+(0.0334P)²+0.2622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2553
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029564osi20030122_025920_4.cif
_cod_data_source_block           PtP(OEt)3
_cod_original_cell_volume        1910.9(2)
_cod_database_code               4113577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pt1 Pt 0.5000 0.5000 0.5000 0.05399(11) Uani 1 2 d S
P1 P 0.50146(16) 0.55366(3) 0.67339(12) 0.0588(3) Uani 1 1 d .
S1' S 0.06699(18) 0.73748(5) -0.17569(18) 0.0978(5) Uani 1 1 d .
O1C O 0.6420(5) 0.59323(11) 0.6752(4) 0.0876(10) Uani 1 1 d .
O1B O 0.3039(4) 0.57779(11) 0.6443(4) 0.0817(9) Uani 1 1 d .
O1A O 0.5568(4) 0.54100(10) 0.8488(3) 0.0760(8) Uani 1 1 d .
C1' C 0.2920(6) 0.61753(12) 0.1494(5) 0.0584(10) Uani 1 1 d .
C2 C 0.3595(6) 0.57990(14) 0.2527(5) 0.0609(10) Uani 1 1 d .
C1 C 0.4128(6) 0.54947(13) 0.3413(4) 0.0587(10) Uani 1 1 d .
C3' C 0.1617(6) 0.69304(14) 0.0973(6) 0.0740(12) Uani 1 1 d .
H3'A H 0.1188 0.7189 0.1305 0.089 Uiso 1 1 calc R
C2' C 0.2238(7) 0.65625(14) 0.1949(5) 0.0692(11) Uani 1 1 d .
H2'A H 0.2196 0.6576 0.2927 0.083 Uiso 1 1 calc R
C6' C 0.2932(6) 0.61652(14) 0.0006(5) 0.0671(11) Uani 1 1 d .
H6'A H 0.3379 0.5910 -0.0332 0.081 Uiso 1 1 calc R
C4' C 0.1637(6) 0.69123(14) -0.0482(5) 0.0679(11) Uani 1 1 d .
C5' C 0.2285(7) 0.65325(15) -0.0967(5) 0.0732(12) Uani 1 1 d .
H5'A H 0.2291 0.6521 -0.1957 0.088 Uiso 1 1 calc R
O1' O 0.4335(6) 0.74947(14) -0.1218(5) 0.1281(17) Uani 1 1 d .
C7' C 0.2750(7) 0.76381(16) -0.1855(6) 0.0779(12) Uani 1 1 d .
C8' C 0.2227(8) 0.80521(16) -0.2862(6) 0.0964(17) Uani 1 1 d .
H8'A H 0.3390 0.8186 -0.2888 0.145 Uiso 1 1 calc R
H8'B H 0.1577 0.8265 -0.2451 0.145 Uiso 1 1 calc R
H8'C H 0.1382 0.7969 -0.3889 0.145 Uiso 1 1 calc R
C2C C 0.6588(10) 0.63512(18) 0.7605(7) 0.108(2) Uani 1 1 d .
H2CA H 0.5829 0.6329 0.8246 0.130 Uiso 1 1 calc R
H2CB H 0.7936 0.6400 0.8274 0.130 Uiso 1 1 calc R
C3B C -0.0265(8) 0.5908(4) 0.4960(7) 0.137(3) Uani 1 1 d .
H3BA H -0.1500 0.5761 0.4466 0.206 Uiso 1 1 calc R
H3BB H 0.0069 0.6067 0.4203 0.206 Uiso 1 1 calc R
H3BC H -0.0342 0.6117 0.5717 0.206 Uiso 1 1 calc R
C2A C 0.7496(9) 0.5268(2) 0.9467(6) 0.115(2) Uani 1 1 d .
H2AA H 0.7549 0.4941 0.9506 0.137 Uiso 1 1 calc R
H2AB H 0.8422 0.5372 0.9037 0.137 Uiso 1 1 calc R
C2B C 0.1159(8) 0.5585(2) 0.5680(8) 0.1088(19) Uani 1 1 d .
H2BA H 0.1212 0.5371 0.4913 0.131 Uiso 1 1 calc R
H2BB H 0.0799 0.5420 0.6426 0.131 Uiso 1 1 calc R
C3A C 0.8022(9) 0.5443(2) 1.0994(6) 0.125(2) Uani 1 1 d .
H3AC H 0.9309 0.5343 1.1624 0.187 Uiso 1 1 calc R
H3AD H 0.7116 0.5337 1.1425 0.187 Uiso 1 1 calc R
H3AA H 0.7995 0.5766 1.0958 0.187 Uiso 1 1 calc R
C3C C 0.5918(13) 0.6720(2) 0.6583(9) 0.154(3) Uani 1 1 d .
H3CC H 0.6039 0.6992 0.7164 0.231 Uiso 1 1 calc R
H3CD H 0.4577 0.6673 0.5931 0.231 Uiso 1 1 calc R
H3CA H 0.6681 0.6744 0.5959 0.231 Uiso 1 1 calc R
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C1 Pt1 C1 180.00(15) . 3_666
C1 Pt1 P1 93.97(12) . 3_666
C1 Pt1 P1 86.03(12) 3_666 3_666
C1 Pt1 P1 86.03(12) . .
C1 Pt1 P1 93.97(12) 3_666 .
P1 Pt1 P1 180.0 3_666 .
O1B P1 O1C 103.72(19) . .
O1B P1 O1A 98.40(18) . .
O1C P1 O1A 104.95(18) . .
O1B P1 Pt1 116.60(12) . .
O1C P1 Pt1 110.76(13) . .
O1A P1 Pt1 120.41(12) . .
C7' S1' C4' 103.8(2) . .
C2C O1C P1 124.2(3) . .
C2B O1B P1 125.5(3) . .
C2A O1A P1 122.3(4) . .
C2' C1' C6' 117.8(4) . .
C2' C1' C2 120.7(4) . .
C6' C1' C2 121.5(4) . .
C1 C2 C1' 177.8(5) . .
C2 C1 Pt1 176.8(4) . .
C4' C3' C2' 120.0(4) . .
C3' C2' C1' 121.2(4) . .
C5' C6' C1' 120.5(4) . .
C5' C4' C3' 120.1(4) . .
C5' C4' S1' 120.9(4) . .
C3' C4' S1' 118.9(4) . .
C4' C5' C6' 120.4(4) . .
O1' C7' C8' 125.6(5) . .
O1' C7' S1' 122.7(4) . .
C8' C7' S1' 111.8(4) . .
C3C C2C O1C 110.7(5) . .
C3A C2A O1A 111.0(5) . .
C3B C2B O1B 112.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.014(4) .
Pt1 C1 2.014(4) 3_666
Pt1 P1 2.2719(10) 3_666
Pt1 P1 2.2719(10) .
P1 O1B 1.561(3) .
P1 O1C 1.567(3) .
P1 O1A 1.581(3) .
S1' C7' 1.765(5) .
S1' C4' 1.782(4) .
O1C C2C 1.457(5) .
O1B C2B 1.425(6) .
O1A C2A 1.440(6) .
C1' C2' 1.386(6) .
C1' C6' 1.399(5) .
C1' C2 1.437(5) .
C2 C1 1.188(5) .
C3' C4' 1.370(6) .
C3' C2' 1.386(6) .
C6' C5' 1.385(6) .
C4' C5' 1.369(6) .
O1' C7' 1.179(5) .
C7' C8' 1.507(6) .
C2C C3C 1.413(8) .
C3B C2B 1.396(10) .
C2A C3A 1.430(7) .
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
C1 Pt1 P1 O1B 59.8(2) .
C1 Pt1 P1 O1B -120.2(2) 3_666
P1 Pt1 P1 O1B 83(100) 3_666
C1 Pt1 P1 O1C -58.5(2) .
C1 Pt1 P1 O1C 121.5(2) 3_666
P1 Pt1 P1 O1C -35(100) 3_666
C1 Pt1 P1 O1A 178.66(19) .
C1 Pt1 P1 O1A -1.34(19) 3_666
P1 Pt1 P1 O1A -158(100) 3_666
O1B P1 O1C C2C 46.8(5) .
O1A P1 O1C C2C -56.0(5) .
Pt1 P1 O1C C2C 172.6(4) .
O1C P1 O1B C2B 150.8(5) .
O1A P1 O1B C2B -101.4(5) .
Pt1 P1 O1B C2B 28.8(5) .
O1B P1 O1A C2A -165.5(4) .
O1C P1 O1A C2A -58.8(4) .
Pt1 P1 O1A C2A 66.8(4) .
C2' C1' C2 C1 11(13) .
C6' C1' C2 C1 -169(12) .
C1' C2 C1 Pt1 -13(18) .
C1 Pt1 C1 C2 -105(100) 3_666
P1 Pt1 C1 C2 167(7) 3_666
P1 Pt1 C1 C2 -13(7) .
C4' C3' C2' C1' 1.2(7) .
C6' C1' C2' C3' -1.0(6) .
C2 C1' C2' C3' 178.8(4) .
C2' C1' C6' C5' 0.1(6) .
C2 C1' C6' C5' -179.6(4) .
C2' C3' C4' C5' -0.6(7) .
C2' C3' C4' S1' 175.6(3) .
C7' S1' C4' C5' -76.0(4) .
C7' S1' C4' C3' 107.8(4) .
C3' C4' C5' C6' -0.3(7) .
S1' C4' C5' C6' -176.4(3) .
C1' C6' C5' C4' 0.5(7) .
C4' S1' C7' O1' 2.8(6) .
C4' S1' C7' C8' -178.4(4) .
P1 O1C C2C C3C -113.8(6) .
P1 O1A C2A C3A 142.6(5) .
P1 O1B C2B C3B -152.2(5) .
