#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:13:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178684 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079555.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_4079555
loop_
_publ_author_name
'Nguyen, Minh-Hai'
'Yip, John H. K.'
_publ_section_title
;
 Platinum-Conjugated Homo- and Heterobichromophoric Complexes of Tetracene
 and Pentacene
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7522
_journal_paper_doi               10.1021/om300815b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C75 H94 Cl2 P2 Pt Si2'
_chemical_formula_weight         1379.61
_chemical_name_common            T-Pt-T
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.170(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.177(5)
_cell_length_b                   11.0180(14)
_cell_length_c                   17.077(2)
_cell_measurement_reflns_used    804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.90
_cell_volume                     6994.2(15)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24101
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.806
_refine_diff_density_min         -2.378
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+2.2845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                6840
_reflns_number_total             8012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300815b_si_002.cif
_cod_data_source_block           a487a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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        6994.2(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4079555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_group
Pt1 Pt 0.5000 0.84384(2) 0.7500 0.01215(8) Uani 1 2 d S .
P1 P 0.46541(3) 0.84924(10) 0.84402(6) 0.0176(2) Uani 1 1 d . .
Si1 Si 0.28406(3) 1.06283(10) 0.14726(7) 0.0150(2) Uani 1 1 d . .
C1 C 0.45740(13) 0.8524(4) 0.6576(3) 0.0213(9) Uani 1 1 d . .
C2 C 0.43319(12) 0.8673(4) 0.6000(3) 0.0172(9) Uani 1 1 d . .
C3 C 0.40669(12) 0.8924(4) 0.5275(2) 0.0173(9) Uani 1 1 d . .
C4 C 0.39823(11) 0.8046(4) 0.4659(3) 0.0161(9) Uani 1 1 d . .
C5 C 0.41385(13) 0.6865(4) 0.4752(3) 0.0201(10) Uani 1 1 d . .
H5 H 0.4298 0.6656 0.5246 0.024 Uiso 1 1 calc R .
C6 C 0.40646(14) 0.6033(4) 0.4152(3) 0.0249(10) Uani 1 1 d . .
H6 H 0.4170 0.5249 0.4231 0.030 Uiso 1 1 calc R .
C7 C 0.38306(13) 0.6331(4) 0.3408(3) 0.0234(10) Uani 1 1 d . .
H7 H 0.3782 0.5748 0.2987 0.028 Uiso 1 1 calc R .
C8 C 0.36759(12) 0.7442(4) 0.3291(3) 0.0207(10) Uani 1 1 d . .
H8 H 0.3523 0.7630 0.2784 0.025 Uiso 1 1 calc R .
C9 C 0.37380(12) 0.8337(4) 0.3911(2) 0.0180(9) Uani 1 1 d . .
C10 C 0.35741(11) 0.9489(4) 0.3795(2) 0.0153(9) Uani 1 1 d . .
C11 C 0.36457(11) 1.0367(4) 0.4427(2) 0.0155(9) Uani 1 1 d . .
C12 C 0.34946(12) 1.1537(4) 0.4331(3) 0.0192(9) Uani 1 1 d . .
H12 H 0.3330 1.1734 0.3841 0.023 Uiso 1 1 calc R .
C13 C 0.35769(12) 1.2413(4) 0.4926(3) 0.0190(9) Uani 1 1 d . .
C14 C 0.34353(14) 1.3620(4) 0.4815(3) 0.0263(11) Uani 1 1 d . .
H14 H 0.3273 1.3830 0.4325 0.032 Uiso 1 1 calc R .
C15 C 0.35297(15) 1.4463(4) 0.5398(3) 0.0318(12) Uani 1 1 d . .
H15 H 0.3437 1.5263 0.5310 0.038 Uiso 1 1 calc R .
C16 C 0.37675(15) 1.4165(4) 0.6146(3) 0.0324(12) Uani 1 1 d . .
H16 H 0.3829 1.4769 0.6551 0.039 Uiso 1 1 calc R .
C17 C 0.39064(14) 1.3042(4) 0.6286(3) 0.0251(11) Uani 1 1 d . .
H17 H 0.4064 1.2859 0.6788 0.030 Uiso 1 1 calc R .
C18 C 0.38169(12) 1.2113(4) 0.5676(3) 0.0188(9) Uani 1 1 d . .
C19 C 0.39665(12) 1.0957(4) 0.5788(3) 0.0187(9) Uani 1 1 d . .
H19 H 0.4121 1.0758 0.6291 0.022 Uiso 1 1 calc R .
C20 C 0.38939(12) 1.0075(4) 0.5176(2) 0.0159(9) Uani 1 1 d . .
C21 C 0.33398(12) 0.9812(4) 0.3045(2) 0.0165(9) Uani 1 1 d . .
C22 C 0.31439(12) 1.0125(4) 0.2423(2) 0.0184(9) Uani 1 1 d . .
C23 C 0.48073(13) 0.7446(4) 0.9281(3) 0.0248(10) Uani 1 1 d . .
H23A H 0.4810 0.6616 0.9061 0.030 Uiso 1 1 calc R .
H23B H 0.5058 0.7658 0.9547 0.030 Uiso 1 1 calc R .
C24 C 0.45869(15) 0.7423(5) 0.9917(3) 0.0332(12) Uani 1 1 d . .
H24A H 0.4595 0.8223 1.0171 0.050 Uiso 1 1 calc R .
H24B H 0.4686 0.6813 1.0326 0.050 Uiso 1 1 calc R .
H24C H 0.4337 0.7217 0.9665 0.050 Uiso 1 1 calc R .
C25 C 0.46655(14) 0.9996(4) 0.8895(3) 0.0268(11) Uani 1 1 d . .
H25A H 0.4503 1.0001 0.9272 0.032 Uiso 1 1 calc R .
H25B H 0.4913 1.0160 0.9210 0.032 Uiso 1 1 calc R .
C26 C 0.45545(16) 1.0998(5) 0.8286(3) 0.0379(13) Uani 1 1 d . .
H26A H 0.4711 1.0989 0.7903 0.057 Uiso 1 1 calc R .
H26B H 0.4576 1.1783 0.8563 0.057 Uiso 1 1 calc R .
H26C H 0.4304 1.0873 0.7996 0.057 Uiso 1 1 calc R .
C27 C 0.41750(13) 0.8174(4) 0.8075(3) 0.0235(10) Uani 1 1 d . .
H27A H 0.4052 0.8297 0.8520 0.028 Uiso 1 1 calc R .
H27B H 0.4072 0.8756 0.7642 0.028 Uiso 1 1 calc R .
C28 C 0.41036(14) 0.6890(4) 0.7754(3) 0.0296(12) Uani 1 1 d . .
H28A H 0.4202 0.6791 0.7275 0.044 Uiso 1 1 calc R .
H28B H 0.3844 0.6741 0.7613 0.044 Uiso 1 1 calc R .
H28C H 0.4219 0.6310 0.8168 0.044 Uiso 1 1 calc R .
C29 C 0.28967(12) 0.9492(4) 0.0682(2) 0.0185(9) Uani 1 1 d . .
H29 H 0.3156 0.9516 0.0659 0.022 Uiso 1 1 calc R .
C30 C 0.28196(15) 0.8190(4) 0.0918(3) 0.0270(11) Uani 1 1 d . .
H30A H 0.2568 0.8128 0.0959 0.040 Uiso 1 1 calc R .
H30B H 0.2979 0.7988 0.1437 0.040 Uiso 1 1 calc R .
H30C H 0.2862 0.7624 0.0507 0.040 Uiso 1 1 calc R .
C31 C 0.26796(14) 0.9798(4) -0.0164(3) 0.0267(11) Uani 1 1 d . .
H31A H 0.2742 0.9228 -0.0552 0.040 Uiso 1 1 calc R .
H31B H 0.2736 1.0627 -0.0304 0.040 Uiso 1 1 calc R .
H31C H 0.2422 0.9735 -0.0179 0.040 Uiso 1 1 calc R .
C32 C 0.29965(13) 1.2176(4) 0.1222(3) 0.0194(9) Uani 1 1 d . .
H32 H 0.2817 1.2484 0.0743 0.023 Uiso 1 1 calc R .
C33 C 0.33602(13) 1.2089(4) 0.0988(3) 0.0243(10) Uani 1 1 d . .
H33A H 0.3444 1.2906 0.0897 0.036 Uiso 1 1 calc R .
H33B H 0.3333 1.1610 0.0494 0.036 Uiso 1 1 calc R .
H33C H 0.3536 1.1696 0.1422 0.036 Uiso 1 1 calc R .
C34 C 0.30127(15) 1.3092(4) 0.1902(3) 0.0290(11) Uani 1 1 d . .
H34A H 0.3161 1.2763 0.2402 0.044 Uiso 1 1 calc R .
H34B H 0.2769 1.3248 0.1972 0.044 Uiso 1 1 calc R .
H34C H 0.3119 1.3852 0.1767 0.044 Uiso 1 1 calc R .
C35 C 0.23669(12) 1.0654(4) 0.1623(2) 0.0187(9) Uani 1 1 d . .
H35 H 0.2272 0.9806 0.1533 0.022 Uiso 1 1 calc R .
C36 C 0.23363(14) 1.1024(5) 0.2478(3) 0.0290(11) Uani 1 1 d . .
H36A H 0.2423 1.1857 0.2588 0.044 Uiso 1 1 calc R .
H36B H 0.2482 1.0474 0.2873 0.044 Uiso 1 1 calc R .
H36C H 0.2084 1.0975 0.2515 0.044 Uiso 1 1 calc R .
C37 C 0.21184(13) 1.1463(5) 0.0999(3) 0.0328(12) Uani 1 1 d . .
H37A H 0.1870 1.1371 0.1052 0.049 Uiso 1 1 calc R .
H37B H 0.2135 1.1221 0.0457 0.049 Uiso 1 1 calc R .
H37C H 0.2192 1.2313 0.1091 0.049 Uiso 1 1 calc R .
C1S C 0.5152(3) 0.5059(10) 0.7857(8) 0.056(4) Uani 0.50 1 d P -1
H1SA H 0.5367 0.4965 0.8303 0.067 Uiso 0.50 1 calc PR -1
H1SB H 0.5102 0.5935 0.7763 0.067 Uiso 0.50 1 calc PR -1
Cl1 Cl 0.47759(5) 0.43058(15) 0.80810(13) 0.0696(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'
Si Si 0.0817 0.0704 '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'
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
_geom_angle_site_symmetry_3
C1 Pt1 C1 174.6(3) . 2_656
C1 Pt1 P1 93.27(13) . .
C1 Pt1 P1 86.59(13) 2_656 .
C1 Pt1 P1 86.59(13) . 2_656
C1 Pt1 P1 93.27(13) 2_656 2_656
P1 Pt1 P1 177.04(6) . 2_656
C25 P1 C27 104.2(2) . .
C25 P1 C23 105.4(2) . .
C27 P1 C23 105.2(2) . .
C25 P1 Pt1 111.00(17) . .
C27 P1 Pt1 116.49(16) . .
C23 P1 Pt1 113.57(16) . .
C22 Si1 C35 108.2(2) . .
C22 Si1 C32 107.6(2) . .
C35 Si1 C32 112.3(2) . .
C22 Si1 C29 106.17(19) . .
C35 Si1 C29 112.1(2) . .
C32 Si1 C29 110.1(2) . .
C2 C1 Pt1 173.9(4) . .
C1 C2 C3 174.1(5) . .
C4 C3 C20 120.0(4) . .
C4 C3 C2 120.5(4) . .
C20 C3 C2 119.5(4) . .
C3 C4 C5 121.6(4) . .
C3 C4 C9 120.1(4) . .
C5 C4 C9 118.3(4) . .
C6 C5 C4 121.5(4) . .
C5 C6 C7 120.1(4) . .
C8 C7 C6 120.5(4) . .
C7 C8 C9 121.5(4) . .
C10 C9 C8 121.6(4) . .
C10 C9 C4 120.3(4) . .
C8 C9 C4 118.0(4) . .
C9 C10 C11 120.1(4) . .
C9 C10 C21 121.1(4) . .
C11 C10 C21 118.8(4) . .
C12 C11 C10 122.0(4) . .
C12 C11 C20 118.5(4) . .
C10 C11 C20 119.5(4) . .
C13 C12 C11 122.3(4) . .
C12 C13 C14 122.4(4) . .
C12 C13 C18 119.1(4) . .
C14 C13 C18 118.5(4) . .
C15 C14 C13 120.9(4) . .
C14 C15 C16 120.7(4) . .
C17 C16 C15 121.0(4) . .
C16 C17 C18 120.3(4) . .
C19 C18 C13 119.6(4) . .
C19 C18 C17 121.8(4) . .
C13 C18 C17 118.6(4) . .
C18 C19 C20 121.6(4) . .
C19 C20 C3 121.3(4) . .
C19 C20 C11 118.8(4) . .
C3 C20 C11 119.9(4) . .
C22 C21 C10 177.7(4) . .
C21 C22 Si1 179.2(4) . .
C24 C23 P1 116.2(3) . .
C26 C25 P1 113.3(3) . .
C28 C27 P1 112.7(3) . .
C31 C29 C30 111.0(4) . .
C31 C29 Si1 113.8(3) . .
C30 C29 Si1 111.8(3) . .
C34 C32 C33 110.9(4) . .
C34 C32 Si1 112.6(3) . .
C33 C32 Si1 110.7(3) . .
C37 C35 C36 109.5(4) . .
C37 C35 Si1 111.9(3) . .
C36 C35 Si1 114.5(3) . .
Cl1 C1S Cl1 105.1(5) . 2_656
C1S Cl1 C1S 47.7(8) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.994(5) .
Pt1 C1 1.994(5) 2_656
Pt1 P1 2.3003(12) .
Pt1 P1 2.3003(12) 2_656
P1 C25 1.826(4) .
P1 C27 1.827(5) .
P1 C23 1.831(4) .
Si1 C22 1.851(4) .
Si1 C35 1.884(5) .
Si1 C32 1.887(4) .
Si1 C29 1.889(4) .
C1 C2 1.197(6) .
C2 C3 1.436(6) .
C3 C4 1.413(6) .
C3 C20 1.422(6) .
C4 C5 1.425(6) .
C4 C9 1.435(6) .
C5 C6 1.356(6) .
C6 C7 1.415(6) .
C7 C8 1.354(6) .
C8 C9 1.427(6) .
C9 C10 1.409(6) .
C10 C11 1.429(6) .
C10 C21 1.430(6) .
C11 C12 1.407(6) .
C11 C20 1.443(6) .
C12 C13 1.384(6) .
C13 C14 1.432(6) .
C13 C18 1.433(6) .
C14 C15 1.348(7) .
C15 C16 1.426(7) .
C16 C17 1.346(7) .
C17 C18 1.445(6) .
C18 C19 1.390(6) .
C19 C20 1.409(6) .
C21 C22 1.202(6) .
C23 C24 1.518(6) .
C25 C26 1.510(7) .
C27 C28 1.519(6) .
C29 C31 1.530(6) .
C29 C30 1.536(6) .
C32 C34 1.528(6) .
C32 C33 1.533(6) .
C35 C37 1.540(6) .
C35 C36 1.546(6) .
C1S Cl1 1.775(11) .
C1S Cl1 1.879(11) 2_656
Cl1 C1S 1.879(11) 2_656
