#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:19:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178503 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/50/4065099.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_4065099
loop_
_publ_author_name
'Nguyen, Minh-Hai'
'Yip, John H. K.'
_publ_section_title
;
 Pushing Pentacene-Based Fluorescence to the Near-Infrared Region by
 Platination
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6383
_journal_paper_doi               10.1021/om2005645
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C64 H86 Cl4 P4 Pt2 S2'
_chemical_formula_weight         1575.31
_chemical_name_common            2.2CH2Cl2
_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                95.889(4)
_cell_angle_beta                 95.537(4)
_cell_angle_gamma                100.011(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5325(19)
_cell_length_b                   12.255(3)
_cell_length_c                   15.834(4)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.60
_cell_volume                     1610.8(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    4.706
_exptl_absorpt_correction_T_max  0.7655
_exptl_absorpt_correction_T_min  0.3326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Thin
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.722
_refine_diff_density_min         -3.826
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0494
_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)+(0.0427P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                4905
_reflns_number_total             5664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2005645_si_001.cif
_cod_data_source_block           a394
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1610.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065099
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
Pt1 Pt 0.70774(4) 0.28437(3) 0.25388(2) 0.01668(11) Uani 1 1 d .
P1 P 0.4848(3) 0.28587(19) 0.15891(14) 0.0251(5) Uani 1 1 d .
P2 P 0.9277(3) 0.27131(18) 0.34810(14) 0.0236(5) Uani 1 1 d .
S1 S 0.6031(2) 0.39590(17) 0.35710(13) 0.0232(5) Uani 1 1 d .
C1 C 0.7985(10) 0.1970(7) 0.1661(5) 0.0225(18) Uani 1 1 d .
C2 C 0.8538(9) 0.1392(7) 0.1146(5) 0.0218(18) Uani 1 1 d .
C3 C 0.9238(9) 0.0699(7) 0.0559(5) 0.0217(18) Uani 1 1 d .
C4 C 0.9232(9) -0.0443(7) 0.0693(5) 0.0206(17) Uani 1 1 d .
C5 C 0.8485(9) -0.0928(7) 0.1352(5) 0.0231(18) Uani 1 1 d .
H5 H 0.7961 -0.0481 0.1716 0.028 Uiso 1 1 calc R
C6 C 0.8472(9) -0.2016(7) 0.1500(6) 0.0273(19) Uani 1 1 d .
C7 C 0.7677(9) -0.2516(7) 0.2156(5) 0.0260(19) Uani 1 1 d .
H7 H 0.7131 -0.2085 0.2520 0.031 Uiso 1 1 calc R
C8 C 0.7687(10) -0.3603(8) 0.2268(6) 0.032(2) Uani 1 1 d .
H8 H 0.7166 -0.3919 0.2714 0.038 Uiso 1 1 calc R
C9 C 0.8476(9) -0.4267(7) 0.1718(5) 0.0264(19) Uani 1 1 d .
H9 H 0.8466 -0.5027 0.1797 0.032 Uiso 1 1 calc R
C10 C 0.9236(10) -0.3832(7) 0.1089(5) 0.0242(19) Uani 1 1 d .
H10 H 0.9753 -0.4293 0.0732 0.029 Uiso 1 1 calc R
C11 C 0.9286(9) -0.2694(7) 0.0943(5) 0.0237(18) Uani 1 1 d .
C12 C 1.0027(9) -0.2239(7) 0.0294(5) 0.0215(18) Uani 1 1 d .
H12 H 1.0563 -0.2689 -0.0059 0.026 Uiso 1 1 calc R
C13 C 1.0021(9) -0.1124(7) 0.0132(5) 0.0210(17) Uani 1 1 d .
C14 C 0.5382(9) 0.3105(7) 0.4347(5) 0.0237(18) Uani 1 1 d .
C15 C 0.4880(9) 0.1967(7) 0.4189(6) 0.0268(19) Uani 1 1 d .
H15 H 0.4886 0.1599 0.3632 0.032 Uiso 1 1 calc R
C16 C 0.4367(10) 0.1344(7) 0.4828(6) 0.032(2) Uani 1 1 d .
H16 H 0.4007 0.0561 0.4698 0.038 Uiso 1 1 calc R
C17 C 0.4372(10) 0.1841(8) 0.5642(6) 0.033(2) Uani 1 1 d .
H17 H 0.4052 0.1406 0.6080 0.040 Uiso 1 1 calc R
C18 C 0.4853(10) 0.2995(8) 0.5818(6) 0.032(2) Uani 1 1 d .
H18 H 0.4834 0.3356 0.6376 0.038 Uiso 1 1 calc R
C19 C 0.5357(10) 0.3611(7) 0.5181(5) 0.0245(18) Uani 1 1 d .
H19 H 0.5694 0.4396 0.5309 0.029 Uiso 1 1 calc R
C20 C 0.3199(10) 0.1799(7) 0.1798(6) 0.034(2) Uani 1 1 d .
H20A H 0.3013 0.1937 0.2404 0.041 Uiso 1 1 calc R
H20B H 0.2214 0.1871 0.1440 0.041 Uiso 1 1 calc R
C21 C 0.3497(11) 0.0613(7) 0.1618(6) 0.036(2) Uani 1 1 d .
H21A H 0.3571 0.0442 0.1006 0.054 Uiso 1 1 calc R
H21B H 0.2611 0.0088 0.1785 0.054 Uiso 1 1 calc R
H21C H 0.4502 0.0545 0.1946 0.054 Uiso 1 1 calc R
C22 C 0.4140(10) 0.4181(7) 0.1667(6) 0.029(2) Uani 1 1 d .
H22A H 0.3964 0.4374 0.2268 0.034 Uiso 1 1 calc R
H22B H 0.5010 0.4764 0.1535 0.034 Uiso 1 1 calc R
C23 C 0.2611(10) 0.4247(7) 0.1099(6) 0.030(2) Uani 1 1 d .
H23A H 0.2776 0.4101 0.0497 0.045 Uiso 1 1 calc R
H23B H 0.2354 0.4993 0.1209 0.045 Uiso 1 1 calc R
H23C H 0.1724 0.3688 0.1227 0.045 Uiso 1 1 calc R
C24 C 0.4977(11) 0.2515(8) 0.0445(5) 0.031(2) Uani 1 1 d .
H24A H 0.5397 0.1813 0.0359 0.038 Uiso 1 1 calc R
H24B H 0.3886 0.2384 0.0133 0.038 Uiso 1 1 calc R
C25 C 0.6035(12) 0.3417(8) 0.0070(6) 0.039(2) Uani 1 1 d .
H25A H 0.5617 0.4112 0.0144 0.059 Uiso 1 1 calc R
H25B H 0.6048 0.3188 -0.0540 0.059 Uiso 1 1 calc R
H25C H 0.7127 0.3536 0.0364 0.059 Uiso 1 1 calc R
C26 C 0.9259(10) 0.3166(8) 0.4620(5) 0.0270(19) Uani 1 1 d .
H26A H 0.9073 0.3944 0.4683 0.032 Uiso 1 1 calc R
H26B H 0.8344 0.2694 0.4825 0.032 Uiso 1 1 calc R
C27 C 1.0776(10) 0.3116(9) 0.5192(6) 0.038(2) Uani 1 1 d .
H27A H 1.0896 0.2336 0.5199 0.057 Uiso 1 1 calc R
H27B H 1.0703 0.3446 0.5775 0.057 Uiso 1 1 calc R
H27C H 1.1705 0.3533 0.4973 0.057 Uiso 1 1 calc R
C28 C 0.9719(10) 0.1300(7) 0.3436(6) 0.0262(19) Uani 1 1 d .
H28A H 0.9917 0.1055 0.2846 0.031 Uiso 1 1 calc R
H28B H 1.0713 0.1316 0.3819 0.031 Uiso 1 1 calc R
C29 C 0.8388(11) 0.0461(8) 0.3692(6) 0.038(2) Uani 1 1 d .
H29A H 0.8184 0.0698 0.4275 0.056 Uiso 1 1 calc R
H29B H 0.8703 -0.0272 0.3669 0.056 Uiso 1 1 calc R
H29C H 0.7413 0.0413 0.3297 0.056 Uiso 1 1 calc R
C30 C 1.1115(10) 0.3533(7) 0.3210(6) 0.029(2) Uani 1 1 d .
H30A H 1.2040 0.3354 0.3560 0.034 Uiso 1 1 calc R
H30B H 1.1224 0.3313 0.2602 0.034 Uiso 1 1 calc R
C31 C 1.1174(11) 0.4792(7) 0.3351(6) 0.034(2) Uani 1 1 d .
H31A H 1.0174 0.4965 0.3087 0.051 Uiso 1 1 calc R
H31B H 1.2080 0.5175 0.3092 0.051 Uiso 1 1 calc R
H31C H 1.1308 0.5045 0.3966 0.051 Uiso 1 1 calc R
C1S C 0.1925(11) 0.7671(8) 0.2999(6) 0.034(2) Uani 1 1 d .
H1S1 H 0.0852 0.7274 0.2733 0.041 Uiso 1 1 calc R
H1S2 H 0.2266 0.7266 0.3474 0.041 Uiso 1 1 calc R
Cl1 Cl 0.1793(3) 0.9035(2) 0.34122(18) 0.0487(6) Uani 1 1 d .
Cl2 Cl 0.3295(3) 0.7656(2) 0.22309(16) 0.0443(6) 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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Pt1 P1 90.8(2) .
C1 Pt1 P2 87.4(2) .
P1 Pt1 P2 176.58(8) .
C1 Pt1 S1 177.7(3) .
P1 Pt1 S1 88.97(8) .
P2 Pt1 S1 92.89(7) .
C22 P1 C20 106.7(4) .
C22 P1 C24 104.7(4) .
C20 P1 C24 103.2(4) .
C22 P1 Pt1 114.1(3) .
C20 P1 Pt1 109.2(3) .
C24 P1 Pt1 118.0(3) .
C30 P2 C28 103.1(4) .
C30 P2 C26 104.3(4) .
C28 P2 C26 105.2(4) .
C30 P2 Pt1 111.5(3) .
C28 P2 Pt1 113.2(3) .
C26 P2 Pt1 118.2(3) .
C14 S1 Pt1 107.3(3) .
C2 C1 Pt1 176.8(7) .
C1 C2 C3 177.9(8) .
C13 C3 C2 121.7(7) 2_755
C13 C3 C4 119.2(7) 2_755
C2 C3 C4 119.1(7) .
C5 C4 C3 122.3(7) .
C5 C4 C13 118.5(7) .
C3 C4 C13 119.2(7) .
C6 C5 C4 123.6(8) .
C5 C6 C7 123.5(8) .
C5 C6 C11 117.8(8) .
C7 C6 C11 118.6(7) .
C8 C7 C6 121.1(8) .
C7 C8 C9 120.2(8) .
C10 C9 C8 120.8(8) .
C9 C10 C11 121.8(8) .
C12 C11 C10 122.8(8) .
C12 C11 C6 119.7(7) .
C10 C11 C6 117.5(7) .
C11 C12 C13 122.6(7) .
C3 C13 C12 120.6(7) 2_755
C3 C13 C4 121.6(7) 2_755
C12 C13 C4 117.8(7) .
C15 C14 C19 117.3(8) .
C15 C14 S1 124.3(7) .
C19 C14 S1 118.4(6) .
C14 C15 C16 121.3(8) .
C17 C16 C15 121.0(9) .
C16 C17 C18 119.0(9) .
C19 C18 C17 119.8(9) .
C18 C19 C14 121.5(8) .
C21 C20 P1 113.4(7) .
C23 C22 P1 117.7(6) .
C25 C24 P1 113.4(6) .
C27 C26 P2 115.3(6) .
C29 C28 P2 113.2(6) .
C31 C30 P2 113.7(6) .
Cl1 C1S Cl2 112.2(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.966(8) .
Pt1 P1 2.312(2) .
Pt1 P2 2.321(2) .
Pt1 S1 2.363(2) .
P1 C22 1.822(9) .
P1 C20 1.822(9) .
P1 C24 1.835(9) .
P2 C30 1.823(8) .
P2 C28 1.831(8) .
P2 C26 1.835(8) .
S1 C14 1.762(8) .
C1 C2 1.210(11) .
C2 C3 1.437(11) .
C3 C13 1.415(11) 2_755
C3 C4 1.437(11) .
C4 C5 1.405(11) .
C4 C13 1.448(11) .
C5 C6 1.375(11) .
C6 C7 1.426(12) .
C6 C11 1.456(12) .
C7 C8 1.363(12) .
C8 C9 1.426(12) .
C9 C10 1.345(12) .
C10 C11 1.431(11) .
C11 C12 1.373(11) .
C12 C13 1.417(11) .
C13 C3 1.415(11) 2_755
C14 C15 1.376(12) .
C14 C19 1.404(12) .
C15 C16 1.388(12) .
C16 C17 1.366(13) .
C17 C18 1.393(13) .
C18 C19 1.379(12) .
C20 C21 1.522(12) .
C22 C23 1.531(11) .
C24 C25 1.510(13) .
C26 C27 1.520(11) .
C28 C29 1.510(12) .
C30 C31 1.527(11) .
C1S Cl1 1.757(9) .
C1S Cl2 1.767(10) .
