#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/68/1506846.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_1506846
loop_
_publ_author_name
'Haskins-Glusac, Ksenija'
'Ghiviriga, Ion'
'Abboud, Khalil A.'
'Schanze, Kirk S.'
_publ_section_title
;
 Photophysics and Photochemistry of Stilbene-Containing Platinum
 Acetylides
;
_journal_issue                   16
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              4969
_journal_paper_doi               10.1021/jp0496811
_journal_volume                  108
_journal_year                    2004
_chemical_formula_sum            'C56 H76 P2 Pt'
_chemical_formula_weight         1006.20
_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                101.670(1)
_cell_angle_beta                 109.882(1)
_cell_angle_gamma                95.533(1)
_cell_formula_units_Z            1
_cell_length_a                   10.0075(5)
_cell_length_b                   10.7197(6)
_cell_length_c                   12.8122(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1245.28(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8529
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Coloress
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0327
_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)+(0.0727P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5704
_reflns_number_total             5704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0496811si20040122_065418.cif
_cod_data_source_block           kse1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1245.3(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506846
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
Pt Pt 0.0000 -1.0000 0.0000 0.01753(7) Uani 1 2 d S
P P -0.17526(8) -0.90547(7) -0.11028(6) 0.01946(14) Uani 1 1 d .
C1 C 0.1372(3) -0.9090(3) -0.0550(3) 0.0234(5) Uani 1 1 d .
C2 C 0.2146(3) -0.8534(3) -0.0914(3) 0.0262(6) Uani 1 1 d .
C3 C 0.2996(3) -0.7885(3) -0.1416(3) 0.0243(6) Uani 1 1 d .
C4 C 0.2648(4) -0.8218(3) -0.2609(3) 0.0278(6) Uani 1 1 d .
H4A H 0.1855 -0.8892 -0.3080 0.033 Uiso 1 1 calc R
C5\ C 0.3441(4) -0.7581(3) -0.3112(3) 0.0279(6) Uani 1 1 d .
H5\A H 0.3178 -0.7829 -0.3920 0.034 Uiso 1 1 calc R
C6 C 0.4614(3) -0.6586(3) -0.2455(3) 0.0247(6) Uani 1 1 d .
C7 C 0.4983(4) -0.6253(3) -0.1262(3) 0.0276(6) Uani 1 1 d .
H7A H 0.5779 -0.5581 -0.0794 0.033 Uiso 1 1 calc R
C8 C 0.4193(4) -0.6898(3) -0.0755(3) 0.0264(6) Uani 1 1 d .
H8A H 0.4472 -0.6664 0.0056 0.032 Uiso 1 1 calc R
C9 C 0.5406(4) -0.5948(3) -0.3044(3) 0.0272(6) Uani 1 1 d .
H9A H 0.5139 -0.6318 -0.3842 0.033 Uiso 1 1 calc R
C10 C 0.6457(4) -0.4908(3) -0.2581(3) 0.0286(6) Uani 1 1 d .
H10A H 0.6710 -0.4502 -0.1792 0.034 Uiso 1 1 calc R
C11 C 0.7249(4) -0.4345(3) -0.3200(3) 0.0274(6) Uani 1 1 d .
C12 C 0.7137(4) -0.4952(4) -0.4317(3) 0.0367(8) Uani 1 1 d .
H12A H 0.6506 -0.5758 -0.4712 0.044 Uiso 1 1 calc R
C13 C 0.7937(5) -0.4383(5) -0.4842(4) 0.0440(9) Uani 1 1 d .
H13A H 0.7850 -0.4800 -0.5596 0.053 Uiso 1 1 calc R
C14 C 0.8875(4) -0.3195(4) -0.4275(4) 0.0390(8) Uani 1 1 d .
H14A H 0.9422 -0.2806 -0.4640 0.047 Uiso 1 1 calc R
C15 C 0.8996(4) -0.2595(4) -0.3178(4) 0.0340(7) Uani 1 1 d .
H15A H 0.9632 -0.1791 -0.2787 0.041 Uiso 1 1 calc R
C16 C 0.8196(4) -0.3158(3) -0.2646(3) 0.0294(6) Uani 1 1 d .
H16A H 0.8290 -0.2733 -0.1892 0.035 Uiso 1 1 calc R
C17 C -0.1838(4) -0.9335(3) -0.2582(3) 0.0249(6) Uani 1 1 d .
H17A H -0.0859 -0.9045 -0.2566 0.030 Uiso 1 1 calc R
H17B H -0.2100 -1.0279 -0.2933 0.030 Uiso 1 1 calc R
C18 C -0.2898(4) -0.8666(4) -0.3359(3) 0.0294(6) Uani 1 1 d .
H18A H -0.3858 -0.8863 -0.3308 0.035 Uiso 1 1 calc R
H18B H -0.2565 -0.7717 -0.3078 0.035 Uiso 1 1 calc R
C19 C -0.3050(4) -0.9083(4) -0.4610(3) 0.0357(8) Uani 1 1 d .
H19C H -0.3405 -1.0029 -0.4893 0.043 Uiso 1 1 calc R
H19A H -0.3787 -0.8653 -0.5067 0.043 Uiso 1 1 calc R
C20 C -0.1654(6) -0.8766(6) -0.4807(4) 0.0531(12) Uani 1 1 d .
H20A H -0.1832 -0.9059 -0.5626 0.080 Uiso 1 1 calc R
H20B H -0.0924 -0.9206 -0.4374 0.080 Uiso 1 1 calc R
H20D H -0.1306 -0.7828 -0.4548 0.080 Uiso 1 1 calc R
C21 C -0.1385(3) -0.7299(3) -0.0585(3) 0.0246(6) Uani 1 1 d .
H21A H -0.0387 -0.6976 -0.0511 0.030 Uiso 1 1 calc R
H21B H -0.2048 -0.6939 -0.1171 0.030 Uiso 1 1 calc R
C22 C -0.1541(3) -0.6773(3) 0.0565(3) 0.0237(6) Uani 1 1 d .
H22A H -0.2574 -0.6934 0.0463 0.028 Uiso 1 1 calc R
H22B H -0.1017 -0.7239 0.1126 0.028 Uiso 1 1 calc R
C23 C -0.0946(4) -0.5330(3) 0.1029(3) 0.0279(6) Uani 1 1 d .
H23A H -0.1472 -0.4876 0.0458 0.033 Uiso 1 1 calc R
H23B H 0.0082 -0.5180 0.1115 0.033 Uiso 1 1 calc R
C24 C -0.1055(4) -0.4732(3) 0.2176(3) 0.0342(7) Uani 1 1 d .
H24A H -0.0651 -0.3805 0.2412 0.051 Uiso 1 1 calc R
H24B H -0.0514 -0.5156 0.2755 0.051 Uiso 1 1 calc R
H24C H -0.2071 -0.4852 0.2097 0.051 Uiso 1 1 calc R
C25 C -0.3603(3) -0.9544(3) -0.1207(3) 0.0228(5) Uani 1 1 d .
H25A H -0.3602 -0.9483 -0.0425 0.027 Uiso 1 1 calc R
H25B H -0.4196 -0.8929 -0.1533 0.027 Uiso 1 1 calc R
C26 C -0.4303(4) -1.0911(3) -0.1940(3) 0.0261(6) Uani 1 1 d .
H26A H -0.4425 -1.0948 -0.2746 0.031 Uiso 1 1 calc R
H26B H -0.3657 -1.1519 -0.1675 0.031 Uiso 1 1 calc R
C27 C -0.5768(4) -1.1342(4) -0.1886(4) 0.0345(7) Uani 1 1 d .
H27A H -0.6398 -1.0708 -0.2112 0.041 Uiso 1 1 calc R
H27B H -0.5639 -1.1347 -0.1086 0.041 Uiso 1 1 calc R
C28 C -0.6514(4) -1.2688(4) -0.2668(4) 0.0399(8) Uani 1 1 d .
H28A H -0.7449 -1.2919 -0.2603 0.060 Uiso 1 1 calc R
H28B H -0.5907 -1.3324 -0.2438 0.060 Uiso 1 1 calc R
H28C H -0.6665 -1.2684 -0.3464 0.060 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 0.0033 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'
P P 0.1023 0.0942 '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
C1 Pt C1 180.00(15) . 2_535
C1 Pt P 86.66(9) . .
C1 Pt P 93.34(9) 2_535 .
C1 Pt P 93.34(9) . 2_535
C1 Pt P 86.66(9) 2_535 2_535
P Pt P 180.0 . 2_535
C21 P C25 104.78(15) . .
C21 P C17 104.06(15) . .
C25 P C17 105.57(15) . .
C21 P Pt 112.09(11) . .
C25 P Pt 116.82(10) . .
C17 P Pt 112.42(10) . .
C2 C1 Pt 177.3(3) . .
C1 C2 C3 176.3(4) . .
C8 C3 C4 117.2(3) . .
C8 C3 C2 122.3(3) . .
C4 C3 C2 120.5(3) . .
C5\ C4 C3 121.3(3) . .
C4 C5\ C6 121.4(3) . .
C5\ C6 C7 117.9(3) . .
C5\ C6 C9 118.6(3) . .
C7 C6 C9 123.5(3) . .
C8 C7 C6 120.7(3) . .
C7 C8 C3 121.5(3) . .
C10 C9 C6 127.2(3) . .
C9 C10 C11 124.9(3) . .
C16 C11 C12 118.0(3) . .
C16 C11 C10 118.6(3) . .
C12 C11 C10 123.4(3) . .
C13 C12 C11 120.4(4) . .
C12 C13 C14 120.7(4) . .
C15 C14 C13 119.3(4) . .
C14 C15 C16 120.4(4) . .
C15 C16 C11 121.2(4) . .
C18 C17 P 116.2(2) . .
C19 C18 C17 113.0(3) . .
C20 C19 C18 113.9(3) . .
C22 C21 P 115.5(2) . .
C23 C22 C21 111.3(3) . .
C22 C23 C24 114.6(3) . .
C26 C25 P 114.0(2) . .
C27 C26 C25 112.4(3) . .
C26 C27 C28 112.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C1 2.002(3) .
Pt C1 2.002(3) 2_535
Pt P 2.3099(7) .
Pt P 2.3099(7) 2_535
P C21 1.821(3) .
P C25 1.827(3) .
P C17 1.829(3) .
C1 C2 1.201(5) .
C2 C3 1.436(4) .
C3 C8 1.406(5) .
C3 C4 1.406(5) .
C4 C5\ 1.390(5) .
C5\ C6 1.396(5) .
C6 C7 1.404(5) .
C6 C9 1.476(4) .
C7 C8 1.396(5) .
C9 C10 1.335(5) .
C10 C11 1.466(5) .
C11 C16 1.402(5) .
C11 C12 1.408(5) .
C12 C13 1.380(6) .
C13 C14 1.401(6) .
C14 C15 1.380(6) .
C15 C16 1.383(5) .
C17 C18 1.533(4) .
C18 C19 1.524(5) .
C19 C20 1.522(6) .
C21 C22 1.534(4) .
C22 C23 1.520(4) .
C23 C24 1.525(5) .
C25 C26 1.523(4) .
C26 C27 1.522(5) .
C27 C28 1.531(5) .
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 Pt P C21 -64.97(15) .
C1 Pt P C21 115.03(15) 2_535
P Pt P C21 94(100) 2_535
C1 Pt P C25 174.11(15) .
C1 Pt P C25 -5.89(15) 2_535
P Pt P C25 -26(100) 2_535
C1 Pt P C17 51.84(15) .
C1 Pt P C17 -128.16(15) 2_535
P Pt P C17 -149(100) 2_535
C1 Pt C1 C2 -86(100) 2_535
P Pt C1 C2 -13(7) .
P Pt C1 C2 167(7) 2_535
Pt C1 C2 C3 -23(12) .
C1 C2 C3 C8 153(6) .
C1 C2 C3 C4 -27(6) .
C8 C3 C4 C5\ -1.1(5) .
C2 C3 C4 C5\ 178.7(3) .
C3 C4 C5\ C6 0.0(5) .
C4 C5\ C6 C7 0.7(5) .
C4 C5\ C6 C9 -179.8(3) .
C5\ C6 C7 C8 -0.2(5) .
C9 C6 C7 C8 -179.7(3) .
C6 C7 C8 C3 -0.9(5) .
C4 C3 C8 C7 1.6(5) .
C2 C3 C8 C7 -178.2(3) .
C5\ C6 C9 C10 173.1(4) .
C7 C6 C9 C10 -7.4(5) .
C6 C9 C10 C11 177.3(3) .
C9 C10 C11 C16 171.9(3) .
C9 C10 C11 C12 -9.7(6) .
C16 C11 C12 C13 -0.2(6) .
C10 C11 C12 C13 -178.6(4) .
C11 C12 C13 C14 0.1(7) .
C12 C13 C14 C15 0.1(7) .
C13 C14 C15 C16 -0.2(6) .
C14 C15 C16 C11 0.1(6) .
C12 C11 C16 C15 0.1(5) .
C10 C11 C16 C15 178.6(3) .
C21 P C17 C18 -54.4(3) .
C25 P C17 C18 55.6(3) .
Pt P C17 C18 -175.9(2) .
P C17 C18 C19 -172.5(3) .
C17 C18 C19 C20 -61.6(5) .
C25 P C21 C22 58.1(3) .
C17 P C21 C22 168.8(2) .
Pt P C21 C22 -69.5(2) .
P C21 C22 C23 169.4(2) .
C21 C22 C23 C24 -179.8(3) .
C21 P C25 C26 163.1(2) .
C17 P C25 C26 53.6(3) .
Pt P C25 C26 -72.2(2) .
P C25 C26 C27 173.0(3) .
C25 C26 C27 C28 177.1(3) .
