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#$Date: 2016-03-21 13:17:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178697 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/08/4080896.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_4080896
loop_
_publ_author_name
'Lüning, Anna'
'Schur, Julia'
'Hamel, Laura'
'Ott, Ingo'
'Klein, Axel'
_publ_section_title
;
 Strong Cytotoxicity of Organometallic Platinum Complexes with Alkynyl
 Ligands
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3662
_journal_paper_doi               10.1021/om400293u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C26 H26 Pt'
_chemical_formula_weight         533.56
_chemical_name_common            '[(COD)Pt(CC(4Me)Ph)2]'
_chemical_name_systematic
Bis((4-methylphenyl)ethynyl)(1,5-cyclooctadien)platinum(II)
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 90.055(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3303(11)
_cell_length_b                   7.9232(12)
_cell_length_c                   11.9632(13)
_cell_measurement_temperature    293(2)
_cell_volume                     979.2(2)
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_collection       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'w 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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12624
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    7.172
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0242
_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)+(0.0390P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                1957
_reflns_number_total             2144
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om400293u_si_002.cif
_cod_data_source_block           XXX
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4080896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.12904(2) 0.2500 0.01824(11) Uani 1 2 d S
C2 C 0.4266(4) -0.0774(5) 0.3630(3) 0.0229(8) Uani 1 1 d .
H2 H 0.3922 -0.0369 0.4345 0.028 Uiso 1 1 calc R
C7 C 0.2420(4) 0.5302(5) 0.4203(4) 0.0223(8) Uani 1 1 d .
C9 C 0.8185(4) 0.3022(5) 0.4190(4) 0.0272(9) Uani 1 1 d .
H9 H 0.7986 0.2606 0.3484 0.033 Uiso 1 1 calc R
C4 C 0.6617(4) -0.1657(6) 0.3306(4) 0.0276(9) Uani 1 1 d .
H4A H 0.7066 -0.1030 0.3886 0.033 Uiso 1 1 calc R
H4B H 0.7112 -0.2672 0.3158 0.033 Uiso 1 1 calc R
C3 C 0.5273(4) -0.2165(5) 0.3744(4) 0.0260(9) Uani 1 1 d .
H3A H 0.4977 -0.3151 0.3337 0.031 Uiso 1 1 calc R
H3B H 0.5348 -0.2476 0.4526 0.031 Uiso 1 1 calc R
C10 C 0.9363(4) 0.2570(5) 0.4691(4) 0.0260(9) Uani 1 1 d .
C13 C 1.0354(5) 0.1530(6) 0.4062(5) 0.0347(11) Uani 1 1 d .
H13A H 1.0018 0.1244 0.3338 0.052 Uiso 1 1 calc R
H13B H 1.0535 0.0516 0.4472 0.052 Uiso 1 1 calc R
H13C H 1.1136 0.2172 0.3978 0.052 Uiso 1 1 calc R
C1 C 0.3421(4) -0.0599(5) 0.2742(4) 0.0233(8) Uani 1 1 d .
H1 H 0.2584 -0.0102 0.2945 0.028 Uiso 1 1 calc R
C5 C 0.3945(4) 0.3084(5) 0.3218(3) 0.0215(8) Uani 1 1 d .
C8 C 0.7315(4) 0.4070(5) 0.4722(4) 0.0272(9) Uani 1 1 d .
H8 H 0.6547 0.4364 0.4367 0.033 Uiso 1 1 calc R
C12 C 0.1271(4) 0.5798(5) 0.3689(4) 0.0258(8) Uani 1 1 d .
H12 H 0.1083 0.5419 0.2971 0.031 Uiso 1 1 calc R
C6 C 0.3276(4) 0.4123(5) 0.3660(3) 0.0227(8) Uani 1 1 d .
C11 C 0.9596(4) 0.3151(5) 0.5767(4) 0.0275(9) Uani 1 1 d .
H11 H 1.0352 0.2828 0.6132 0.033 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'
Pt Pt -1.7033 8.3905 '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'
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
C5 Pt1 C5 88.7(2) . 2_655
C5 Pt1 C1 91.29(16) . .
C5 Pt1 C1 159.50(16) 2_655 .
C5 Pt1 C1 159.50(16) . 2_655
C5 Pt1 C1 91.29(16) 2_655 2_655
C1 Pt1 C1 95.8(2) . 2_655
C5 Pt1 C2 164.46(15) . 2_655
C5 Pt1 C2 94.29(16) 2_655 2_655
C1 Pt1 C2 80.64(16) . 2_655
C1 Pt1 C2 35.86(15) 2_655 2_655
C5 Pt1 C2 94.29(16) . .
C5 Pt1 C2 164.46(15) 2_655 .
C1 Pt1 C2 35.86(15) . .
C1 Pt1 C2 80.64(15) 2_655 .
C2 Pt1 C2 86.9(2) 2_655 .
C1 C2 C3 125.0(4) . .
C1 C2 Pt1 71.3(2) . .
C3 C2 Pt1 110.4(3) . .
C1 C2 H2 114.1 . .
C3 C2 H2 114.1 . .
Pt1 C2 H2 114.1 . .
C12 C7 C8 118.0(4) . 3_666
C12 C7 C6 120.5(4) . .
C8 C7 C6 121.5(4) 3_666 .
C8 C9 C10 121.4(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C1 C4 C3 114.0(3) 2_655 .
C1 C4 H4A 108.8 2_655 .
C3 C4 H4A 108.8 . .
C1 C4 H4B 108.8 2_655 .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C2 C3 C4 113.4(3) . .
C2 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
C2 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C11 C10 C9 117.5(4) . .
C11 C10 C13 121.6(4) . .
C9 C10 C13 120.9(4) . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C2 C1 C4 126.8(4) . 2_655
C2 C1 Pt1 72.9(2) . .
C4 C1 Pt1 106.4(3) 2_655 .
C2 C1 H1 114.0 . .
C4 C1 H1 114.0 2_655 .
Pt1 C1 H1 114.0 . .
C6 C5 Pt1 177.7(4) . .
C9 C8 C7 120.6(4) . 3_666
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 3_666 .
C11 C12 C7 120.9(4) 3_666 .
C11 C12 H12 119.6 3_666 .
C7 C12 H12 119.6 . .
C5 C6 C7 176.9(5) . .
C12 C11 C10 121.5(4) 3_666 .
C12 C11 H11 119.2 3_666 .
C10 C11 H11 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C5 1.986(4) .
Pt1 C5 1.986(4) 2_655
Pt1 C1 2.234(4) .
Pt1 C1 2.234(4) 2_655
Pt1 C2 2.254(4) 2_655
Pt1 C2 2.254(4) .
C2 C1 1.382(6) .
C2 C3 1.521(6) .
C2 H2 0.9800 .
C7 C12 1.393(6) .
C7 C8 1.405(6) 3_666
C7 C6 1.442(6) .
C9 C8 1.380(7) .
C9 C10 1.402(6) .
C9 H9 0.9300 .
C4 C1 1.509(6) 2_655
C4 C3 1.538(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C10 C11 1.389(7) .
C10 C13 1.515(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C1 C4 1.509(6) 2_655
C1 H1 0.9800 .
C5 C6 1.198(6) .
C8 C7 1.405(6) 3_666
C8 H8 0.9300 .
C12 C11 1.385(7) 3_666
C12 H12 0.9300 .
C11 C12 1.385(7) 3_666
C11 H11 0.9300 .
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
_geom_torsion_site_symmetry_4
C5 Pt1 C2 C1 86.2(3) . .
C5 Pt1 C2 C1 -173.3(5) 2_655 .
C1 Pt1 C2 C1 -113.8(3) 2_655 .
C2 Pt1 C2 C1 -78.2(2) 2_655 .
C5 Pt1 C2 C3 -152.5(3) . .
C5 Pt1 C2 C3 -52.0(7) 2_655 .
C1 Pt1 C2 C3 121.3(4) . .
C1 Pt1 C2 C3 7.5(3) 2_655 .
C2 Pt1 C2 C3 43.1(2) 2_655 .
C1 C2 C3 C4 94.2(5) . .
Pt1 C2 C3 C4 13.2(4) . .
C1 C4 C3 C2 -38.7(5) 2_655 .
C8 C9 C10 C11 3.0(7) . .
C8 C9 C10 C13 -175.2(4) . .
C3 C2 C1 C4 -4.3(7) . 2_655
Pt1 C2 C1 C4 98.0(4) . 2_655
C3 C2 C1 Pt1 -102.3(4) . .
C5 Pt1 C1 C2 -95.6(3) . .
C5 Pt1 C1 C2 174.8(4) 2_655 .
C1 Pt1 C1 C2 65.2(2) 2_655 .
C2 Pt1 C1 C2 97.8(3) 2_655 .
C5 Pt1 C1 C4 140.2(3) . 2_655
C5 Pt1 C1 C4 50.6(6) 2_655 2_655
C1 Pt1 C1 C4 -59.1(2) 2_655 2_655
C2 Pt1 C1 C4 -26.5(3) 2_655 2_655
C2 Pt1 C1 C4 -124.3(4) . 2_655
C5 Pt1 C5 C6 166(9) 2_655 .
C1 Pt1 C5 C6 6(9) . .
C1 Pt1 C5 C6 -104(9) 2_655 .
C2 Pt1 C5 C6 65(9) 2_655 .
C2 Pt1 C5 C6 -29(9) . .
C10 C9 C8 C7 -1.0(7) . 3_666
C8 C7 C12 C11 -1.4(6) 3_666 3_666
C6 C7 C12 C11 176.0(4) . 3_666
Pt1 C5 C6 C7 -3(16) . .
C12 C7 C6 C5 -70(8) . .
C8 C7 C6 C5 107(8) 3_666 .
C9 C10 C11 C12 -2.9(7) . 3_666
C13 C10 C11 C12 175.3(5) . 3_666
