#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:28:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179971 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/65/7026518.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_7026518
loop_
_publ_author_name
'Ishii, Akihiko'
'Yamaguchi, Yuki'
'Nakata, Norio'
_publ_section_title
;
 Thermal reaction of a (hydrido)(selenolato)platinum(II) complex having a
 dibenzobarrelenyl group leading to three cyclometalations.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6181
_journal_page_last               6183
_journal_paper_doi               10.1039/c0dt00483a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C52 H42 P2 Pt Se, C H2 Cl2'
_chemical_formula_sum            'C53 H44 Cl2 P2 Pt Se'
_chemical_formula_weight         1087.77
_chemical_name_common            (PPh3)2PtSeDbb_CH2Cl2
_chemical_name_systematic
;
selenaplatinacycle
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                84.159(2)
_cell_angle_beta                 80.716(2)
_cell_angle_gamma                78.702(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5381(8)
_cell_length_b                   12.8984(10)
_cell_length_c                   17.2005(14)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      0.523
_cell_measurement_theta_min      0.342
_cell_volume                     2256.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13165
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.141
_exptl_absorpt_correction_T_max  0.5227
_exptl_absorpt_correction_T_min  0.3419
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.925
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                7223
_reflns_number_total             8294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00483a.txt
_cod_data_source_block           naka147
_cod_depositor_comments
;
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_sg_symbol_H-M      P-1
_cod_database_code               7026518
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 0.223927(17) 0.275136(13) 0.233301(9) 0.01598(6) Uani 1 1 d .
Se1 Se 0.24210(5) 0.43785(4) 0.14887(3) 0.02846(13) Uani 1 1 d .
C1 C 0.1604(5) 0.4961(4) 0.2503(2) 0.0211(10) Uani 1 1 d .
C2 C 0.0960(5) 0.4014(3) 0.2902(3) 0.0236(11) Uani 1 1 d .
H1 H 0.0148 0.4092 0.2653 0.028 Uiso 1 1 calc R
C3 C 0.0440(5) 0.4197(3) 0.3769(3) 0.0235(10) Uani 1 1 d .
H2 H 0.0983 0.3699 0.4114 0.028 Uiso 1 1 calc R
H3 H -0.0471 0.4073 0.3896 0.028 Uiso 1 1 calc R
C4 C 0.2557(5) 0.5147(3) 0.3023(3) 0.0227(10) Uani 1 1 d .
C5 C 0.3897(5) 0.5036(4) 0.2848(3) 0.0308(12) Uani 1 1 d .
H4 H 0.4333 0.4815 0.2348 0.037 Uiso 1 1 calc R
C6 C 0.4605(6) 0.5251(4) 0.3409(4) 0.0434(15) Uani 1 1 d .
H5 H 0.5526 0.5196 0.3283 0.052 Uiso 1 1 calc R
C7 C 0.3996(6) 0.5542(4) 0.4145(4) 0.0452(16) Uani 1 1 d .
H6 H 0.4492 0.5700 0.4517 0.054 Uiso 1 1 calc R
C8 C 0.2655(6) 0.5603(4) 0.4342(3) 0.0354(13) Uani 1 1 d .
H7 H 0.2235 0.5778 0.4855 0.042 Uiso 1 1 calc R
C9 C 0.1928(5) 0.5406(3) 0.3782(3) 0.0240(11) Uani 1 1 d .
C10 C 0.0524(5) 0.5911(3) 0.2506(3) 0.0232(10) Uani 1 1 d .
C11 C 0.0052(5) 0.6515(4) 0.1860(3) 0.0320(12) Uani 1 1 d .
H8 H 0.0480 0.6395 0.1339 0.038 Uiso 1 1 calc R
C12 C -0.1054(5) 0.7297(4) 0.1991(3) 0.0370(13) Uani 1 1 d .
H9 H -0.1373 0.7718 0.1553 0.044 Uiso 1 1 calc R
C13 C -0.1703(6) 0.7478(4) 0.2745(4) 0.0406(14) Uani 1 1 d .
H10 H -0.2467 0.8009 0.2821 0.049 Uiso 1 1 calc R
C14 C -0.1225(5) 0.6874(4) 0.3392(3) 0.0348(12) Uani 1 1 d .
H11 H -0.1657 0.6997 0.3912 0.042 Uiso 1 1 calc R
C15 C -0.0121(5) 0.6098(4) 0.3273(3) 0.0254(11) Uani 1 1 d .
C16 C 0.0491(5) 0.5374(4) 0.3909(3) 0.0247(11) Uani 1 1 d .
H12 H 0.0063 0.5568 0.4450 0.030 Uiso 1 1 calc R
P1 P 0.35613(12) 0.16744(9) 0.14241(6) 0.0164(2) Uani 1 1 d .
C17 C 0.4060(5) 0.2375(4) 0.0473(3) 0.0205(10) Uani 1 1 d .
C18 C 0.4981(5) 0.3022(4) 0.0447(3) 0.0266(11) Uani 1 1 d .
H13 H 0.5342 0.3072 0.0911 0.032 Uiso 1 1 calc R
C19 C 0.5379(5) 0.3596(4) -0.0246(3) 0.0307(12) Uani 1 1 d .
H14 H 0.6015 0.4030 -0.0258 0.037 Uiso 1 1 calc R
C20 C 0.4851(6) 0.3532(4) -0.0915(3) 0.0385(14) Uani 1 1 d .
H15 H 0.5122 0.3923 -0.1390 0.046 Uiso 1 1 calc R
C21 C 0.3928(6) 0.2904(5) -0.0900(3) 0.0389(14) Uani 1 1 d .
H16 H 0.3571 0.2863 -0.1367 0.047 Uiso 1 1 calc R
C22 C 0.3513(5) 0.2330(4) -0.0208(3) 0.0280(11) Uani 1 1 d .
H17 H 0.2864 0.1909 -0.0199 0.034 Uiso 1 1 calc R
C23 C 0.2712(4) 0.0687(4) 0.1162(2) 0.0182(10) Uani 1 1 d .
C24 C 0.1420(5) 0.1045(4) 0.1049(3) 0.0233(10) Uani 1 1 d .
H18 H 0.1045 0.1770 0.1107 0.028 Uiso 1 1 calc R
C25 C 0.0665(5) 0.0375(4) 0.0856(3) 0.0274(11) Uani 1 1 d .
H19 H -0.0211 0.0640 0.0770 0.033 Uiso 1 1 calc R
C26 C 0.1200(5) -0.0686(4) 0.0788(3) 0.0281(12) Uani 1 1 d .
H20 H 0.0684 -0.1154 0.0660 0.034 Uiso 1 1 calc R
C27 C 0.2477(5) -0.1070(4) 0.0906(3) 0.0271(11) Uani 1 1 d .
H21 H 0.2841 -0.1799 0.0856 0.032 Uiso 1 1 calc R
C28 C 0.3236(5) -0.0383(4) 0.1098(2) 0.0215(10) Uani 1 1 d .
H22 H 0.4112 -0.0649 0.1186 0.026 Uiso 1 1 calc R
C29 C 0.5164(4) 0.1002(3) 0.1649(3) 0.0185(9) Uani 1 1 d .
C30 C 0.6055(5) 0.0401(4) 0.1104(3) 0.0220(10) Uani 1 1 d .
H23 H 0.5808 0.0295 0.0615 0.026 Uiso 1 1 calc R
C31 C 0.7285(5) -0.0040(4) 0.1266(3) 0.0268(11) Uani 1 1 d .
H24 H 0.7887 -0.0441 0.0887 0.032 Uiso 1 1 calc R
C32 C 0.7658(5) 0.0096(4) 0.1986(3) 0.0257(11) Uani 1 1 d .
H25 H 0.8502 -0.0228 0.2104 0.031 Uiso 1 1 calc R
C33 C 0.6793(5) 0.0703(4) 0.2526(3) 0.0263(11) Uani 1 1 d .
H26 H 0.7052 0.0808 0.3012 0.032 Uiso 1 1 calc R
C34 C 0.5551(5) 0.1160(4) 0.2366(3) 0.0209(10) Uani 1 1 d .
H27 H 0.4962 0.1579 0.2740 0.025 Uiso 1 1 calc R
P2 P 0.18547(11) 0.15303(9) 0.33330(6) 0.0160(2) Uani 1 1 d .
C35 C 0.0153(5) 0.1761(3) 0.3801(3) 0.0208(10) Uani 1 1 d .
C36 C -0.0815(5) 0.2164(4) 0.3325(3) 0.0239(11) Uani 1 1 d .
H28 H -0.0577 0.2287 0.2772 0.029 Uiso 1 1 calc R
C37 C -0.2115(5) 0.2384(4) 0.3655(3) 0.0295(12) Uani 1 1 d .
H29 H -0.2768 0.2665 0.3330 0.035 Uiso 1 1 calc R
C38 C -0.2465(5) 0.2196(4) 0.4462(3) 0.0360(13) Uani 1 1 d .
H30 H -0.3359 0.2346 0.4689 0.043 Uiso 1 1 calc R
C39 C -0.1530(5) 0.1795(4) 0.4933(3) 0.0326(12) Uani 1 1 d .
H31 H -0.1781 0.1669 0.5485 0.039 Uiso 1 1 calc R
C40 C -0.0224(5) 0.1569(4) 0.4615(3) 0.0255(11) Uani 1 1 d .
H32 H 0.0417 0.1285 0.4947 0.031 Uiso 1 1 calc R
C41 C 0.2793(4) 0.1577(3) 0.4135(2) 0.0183(9) Uani 1 1 d .
C42 C 0.3321(4) 0.2479(4) 0.4166(3) 0.0217(10) Uani 1 1 d .
H33 H 0.3236 0.3031 0.3758 0.026 Uiso 1 1 calc R
C43 C 0.3966(5) 0.2575(4) 0.4786(3) 0.0274(11) Uani 1 1 d .
H34 H 0.4305 0.3200 0.4809 0.033 Uiso 1 1 calc R
C44 C 0.4119(5) 0.1764(4) 0.5371(3) 0.0300(12) Uani 1 1 d .
H35 H 0.4573 0.1831 0.5792 0.036 Uiso 1 1 calc R
C45 C 0.3622(5) 0.0865(4) 0.5350(3) 0.0282(11) Uani 1 1 d .
H36 H 0.3736 0.0308 0.5753 0.034 Uiso 1 1 calc R
C46 C 0.2945(5) 0.0771(4) 0.4733(3) 0.0241(10) Uani 1 1 d .
H37 H 0.2587 0.0152 0.4722 0.029 Uiso 1 1 calc R
C47 C 0.2166(5) 0.0109(3) 0.3163(2) 0.0178(9) Uani 1 1 d .
C48 C 0.3411(5) -0.0487(4) 0.3143(2) 0.0216(10) Uani 1 1 d .
H38 H 0.4107 -0.0170 0.3239 0.026 Uiso 1 1 calc R
C49 C 0.3650(5) -0.1551(4) 0.2982(3) 0.0234(10) Uani 1 1 d .
H39 H 0.4507 -0.1958 0.2971 0.028 Uiso 1 1 calc R
C50 C 0.2646(5) -0.2012(4) 0.2840(3) 0.0256(11) Uani 1 1 d .
H40 H 0.2810 -0.2738 0.2733 0.031 Uiso 1 1 calc R
C51 C 0.1405(5) -0.1423(4) 0.2854(3) 0.0257(11) Uani 1 1 d .
H41 H 0.0715 -0.1744 0.2754 0.031 Uiso 1 1 calc R
C52 C 0.1153(5) -0.0361(4) 0.3014(3) 0.0232(10) Uani 1 1 d .
H42 H 0.0295 0.0043 0.3022 0.028 Uiso 1 1 calc R
C53 C -0.1311(8) 0.4459(6) 0.0980(4) 0.068(2) Uani 1 1 d .
H43 H -0.0459 0.4547 0.1112 0.081 Uiso 1 1 calc R
H44 H -0.1653 0.5101 0.0655 0.081 Uiso 1 1 calc R
Cl1 Cl -0.2390(2) 0.4355(2) 0.18459(13) 0.1010(9) Uani 1 1 d .
Cl2 Cl -0.1074(3) 0.3360(2) 0.04331(15) 0.1206(11) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C2 Pt1 P2 94.31(13)
C2 Pt1 P1 164.96(13)
P2 Pt1 P1 99.87(4)
C2 Pt1 Se1 72.47(12)
P2 Pt1 Se1 166.18(3)
P1 Pt1 Se1 93.67(3)
C1 Se1 Pt1 78.89(13)
C10 C1 C4 108.2(3)
C10 C1 C2 106.2(4)
C4 C1 C2 107.6(4)
C10 C1 Se1 119.0(3)
C4 C1 Se1 114.8(3)
C2 C1 Se1 99.7(3)
C3 C2 C1 109.9(3)
C3 C2 Pt1 133.1(3)
C1 C2 Pt1 99.8(3)
C2 C3 C16 108.4(4)
C5 C4 C9 119.9(5)
C5 C4 C1 128.1(4)
C9 C4 C1 111.9(4)
C4 C5 C6 119.4(5)
C7 C6 C5 121.2(6)
C6 C7 C8 119.9(5)
C7 C8 C9 119.7(5)
C8 C9 C4 119.9(5)
C8 C9 C16 126.6(5)
C4 C9 C16 113.4(4)
C11 C10 C15 119.8(5)
C11 C10 C1 128.1(4)
C15 C10 C1 111.8(4)
C12 C11 C10 118.9(5)
C13 C12 C11 121.5(5)
C12 C13 C14 119.5(5)
C15 C14 C13 119.8(5)
C14 C15 C10 120.5(5)
C14 C15 C16 125.7(5)
C10 C15 C16 113.8(4)
C9 C16 C15 108.0(4)
C9 C16 C3 103.8(4)
C15 C16 C3 108.6(4)
C23 P1 C29 108.3(2)
C23 P1 C17 103.94(19)
C29 P1 C17 99.5(2)
C23 P1 Pt1 111.16(15)
C29 P1 Pt1 118.46(14)
C17 P1 Pt1 114.05(15)
C18 C17 C22 118.9(4)
C18 C17 P1 117.8(3)
C22 C17 P1 123.2(4)
C19 C18 C17 121.0(5)
C20 C19 C18 119.6(5)
C19 C20 C21 120.4(5)
C20 C21 C22 120.6(5)
C21 C22 C17 119.5(5)
C24 C23 C28 118.5(4)
C24 C23 P1 116.0(3)
C28 C23 P1 125.5(4)
C25 C24 C23 121.7(5)
C24 C25 C26 119.2(5)
C27 C26 C25 120.4(4)
C26 C27 C28 119.9(5)
C23 C28 C27 120.2(5)
C30 C29 C34 119.0(4)
C30 C29 P1 121.7(3)
C34 C29 P1 119.2(3)
C31 C30 C29 120.6(4)
C30 C31 C32 120.3(4)
C33 C32 C31 119.6(5)
C32 C33 C34 120.6(4)
C33 C34 C29 119.8(4)
C35 P2 C41 104.4(2)
C35 P2 C47 102.7(2)
C41 P2 C47 103.2(2)
C35 P2 Pt1 112.11(15)
C41 P2 Pt1 111.89(15)
C47 P2 Pt1 120.89(14)
C36 C35 C40 118.8(5)
C36 C35 P2 118.1(4)
C40 C35 P2 123.1(4)
C37 C36 C35 120.4(5)
C36 C37 C38 119.8(5)
C39 C38 C37 120.3(5)
C38 C39 C40 120.8(5)
C39 C40 C35 119.9(5)
C46 C41 C42 118.8(4)
C46 C41 P2 122.6(3)
C42 C41 P2 118.5(3)
C43 C42 C41 120.5(4)
C44 C43 C42 120.0(4)
C45 C44 C43 120.6(4)
C44 C45 C46 119.6(5)
C41 C46 C45 120.4(4)
C48 C47 C52 119.4(4)
C48 C47 P2 120.6(3)
C52 C47 P2 119.9(4)
C47 C48 C49 120.3(4)
C50 C49 C48 120.1(5)
C51 C50 C49 120.0(4)
C50 C51 C52 120.5(4)
C51 C52 C47 119.7(5)
Cl1 C53 Cl2 112.6(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C2 2.113(4)
Pt1 P2 2.2532(11)
Pt1 P1 2.3012(11)
Pt1 Se1 2.4491(5)
Se1 C1 1.970(4)
C1 C10 1.499(7)
C1 C4 1.514(6)
C1 C2 1.559(6)
C2 C3 1.528(6)
C3 C16 1.574(6)
C4 C5 1.378(7)
C4 C9 1.407(6)
C5 C6 1.391(7)
C6 C7 1.376(9)
C7 C8 1.387(8)
C8 C9 1.393(6)
C9 C16 1.502(7)
C10 C11 1.393(7)
C10 C15 1.404(7)
C11 C12 1.388(8)
C12 C13 1.384(8)
C13 C14 1.396(8)
C14 C15 1.380(7)
C15 C16 1.507(7)
P1 C23 1.822(4)
P1 C29 1.824(5)
P1 C17 1.837(4)
C17 C18 1.391(6)
C17 C22 1.398(6)
C18 C19 1.388(7)
C19 C20 1.372(7)
C20 C21 1.378(8)
C21 C22 1.392(7)
C23 C24 1.388(6)
C23 C28 1.391(6)
C24 C25 1.379(6)
C25 C26 1.384(7)
C26 C27 1.380(7)
C27 C28 1.398(6)
C29 C30 1.393(6)
C29 C34 1.405(6)
C30 C31 1.370(7)
C31 C32 1.395(6)
C32 C33 1.379(7)
C33 C34 1.385(7)
P2 C35 1.824(5)
P2 C41 1.834(4)
P2 C47 1.842(4)
C35 C36 1.399(6)
C35 C40 1.401(6)
C36 C37 1.382(7)
C37 C38 1.387(7)
C38 C39 1.365(8)
C39 C40 1.383(7)
C41 C46 1.391(6)
C41 C42 1.393(6)
C42 C43 1.382(6)
C43 C44 1.380(7)
C44 C45 1.368(7)
C45 C46 1.399(6)
C47 C48 1.382(6)
C47 C52 1.395(6)
C48 C49 1.394(6)
C49 C50 1.376(7)
C50 C51 1.376(7)
C51 C52 1.391(6)
C53 Cl1 1.732(8)
C53 Cl2 1.737(7)
