#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:17:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178697 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/08/4080895.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_4080895
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(3Me)Ph)2]'
_chemical_name_systematic
Bis((3-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                 100.068(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0258(14)
_cell_length_b                   7.9891(8)
_cell_length_c                   11.8817(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1030.5(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       w-scan
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9578
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_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         0.908
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0274
_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)+(0.0296P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2182
_reflns_number_total             2503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400293u_si_002.cif
_cod_data_source_block           XX
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4080895
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 0.86911(3) 0.2500 0.03200(10) Uani 1 2 d S
C3 C 0.4771(5) 1.2115(6) 0.3713(4) 0.0454(11) Uani 1 1 d .
H3A H 0.5036 1.3091 0.3336 0.055 Uiso 1 1 calc R
H3B H 0.4722 1.2429 0.4492 0.055 Uiso 1 1 calc R
C2 C 0.5726(4) 1.0745(5) 0.3736(4) 0.0395(10) Uani 1 1 d .
H2 H 0.6073 1.0346 0.4505 0.047 Uiso 1 1 calc R
C4 C 0.6507(5) 1.1604(6) 0.1899(4) 0.0487(12) Uani 1 1 d .
H4A H 0.6909 1.0971 0.1372 0.058 Uiso 1 1 calc R
H4B H 0.6989 1.2607 0.2107 0.058 Uiso 1 1 calc R
C7 C 0.2546(4) 0.4656(5) 0.0469(4) 0.0396(10) Uani 1 1 d .
C12 C 0.2765(5) 0.4074(6) -0.0588(4) 0.0464(11) Uani 1 1 d .
H12 H 0.3456 0.4432 -0.0871 0.056 Uiso 1 1 calc R
C13 C -0.0401(6) 0.2320(7) 0.0738(7) 0.0699(17) Uani 1 1 d .
H13A H -0.0407 0.2823 0.1471 0.105 Uiso 1 1 calc R
H13B H -0.0355 0.1125 0.0820 0.105 Uiso 1 1 calc R
H13C H -0.1142 0.2616 0.0225 0.105 Uiso 1 1 calc R
C9 C 0.0697(5) 0.2940(6) 0.0267(5) 0.0477(12) Uani 1 1 d .
C8 C 0.1510(4) 0.4068(5) 0.0883(4) 0.0427(10) Uani 1 1 d .
H8 H 0.1363 0.4443 0.1588 0.051 Uiso 1 1 calc R
C1 C 0.6507(4) 1.0573(5) 0.2955(4) 0.0396(10) Uani 1 1 d .
H1 H 0.7310 1.0085 0.3273 0.048 Uiso 1 1 calc R
C11 C 0.1951(6) 0.2965(7) -0.1206(5) 0.0588(14) Uani 1 1 d .
H11 H 0.2092 0.2581 -0.1911 0.071 Uiso 1 1 calc R
C5 C 0.3976(4) 0.6927(6) 0.1646(4) 0.0406(10) Uani 1 1 d .
C6 C 0.3339(5) 0.5875(6) 0.1108(4) 0.0435(10) Uani 1 1 d .
C10 C 0.0924(6) 0.2417(6) -0.0787(5) 0.0599(15) Uani 1 1 d .
H10 H 0.0377 0.1683 -0.1222 0.072 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'
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
C5 Pt1 C5 88.8(3) . 2_655
C5 Pt1 C1 159.91(18) . .
C5 Pt1 C1 91.24(19) 2_655 .
C5 Pt1 C1 91.24(19) . 2_655
C5 Pt1 C1 159.91(18) 2_655 2_655
C1 Pt1 C1 95.5(2) . 2_655
C5 Pt1 C2 164.11(17) . .
C5 Pt1 C2 94.50(18) 2_655 .
C1 Pt1 C2 35.76(17) . .
C1 Pt1 C2 80.35(17) 2_655 .
C5 Pt1 C2 94.50(18) . 2_655
C5 Pt1 C2 164.11(17) 2_655 2_655
C1 Pt1 C2 80.35(17) . 2_655
C1 Pt1 C2 35.76(17) 2_655 2_655
C2 Pt1 C2 86.6(2) . 2_655
C2 C3 C4 113.4(4) . 2_655
C1 C2 C3 125.0(4) . .
C1 C2 Pt1 71.4(3) . .
C3 C2 Pt1 110.3(3) . .
C1 C4 C3 114.3(4) . 2_655
C12 C7 C8 118.9(4) . .
C12 C7 C6 121.0(4) . .
C8 C7 C6 120.1(4) . .
C11 C12 C7 119.5(5) . .
C10 C9 C8 118.2(5) . .
C10 C9 C13 121.5(5) . .
C8 C9 C13 120.4(6) . .
C9 C8 C7 121.6(5) . .
C2 C1 C4 126.8(4) . .
C2 C1 Pt1 72.8(3) . .
C4 C1 Pt1 106.0(3) . .
C12 C11 C10 120.6(5) . .
C6 C5 Pt1 178.6(5) . .
C5 C6 C7 178.1(5) . .
C9 C10 C11 121.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C5 1.972(5) .
Pt1 C5 1.972(5) 2_655
Pt1 C1 2.236(4) .
Pt1 C1 2.236(4) 2_655
Pt1 C2 2.253(4) .
Pt1 C2 2.253(4) 2_655
C3 C2 1.516(7) .
C3 C4 1.523(7) 2_655
C2 C1 1.378(6) .
C4 C1 1.500(7) .
C4 C3 1.523(7) 2_655
C7 C12 1.400(7) .
C7 C8 1.401(7) .
C7 C6 1.435(7) .
C12 C11 1.378(8) .
C13 C9 1.504(8) .
C9 C10 1.383(8) .
C9 C8 1.386(7) .
C11 C10 1.386(9) .
C5 C6 1.204(7) .
