#------------------------------------------------------------------------------
#$Date: 2016-03-21 12:17:54 +0100 (lun 21 de mar de 2016) $
#$Revision: 178697 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/08/4080897.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_4080897
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            'C24 H20 F2 Pt'
_chemical_formula_weight         541.49
_chemical_name_common            '[(COD)Pt(CC(4F)Ph)2]'
_chemical_name_systematic
Bis((4-fluorophenyl)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                 95.684(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0746(17)
_cell_length_b                   7.8999(17)
_cell_length_c                   11.7544(17)
_cell_measurement_temperature    293(2)
_cell_volume                     930.9(3)
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8579
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    7.561
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.885
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0339
_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)+(0.0139P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1497
_reflns_number_total             2108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400293u_si_002.cif
_cod_data_source_block           X4
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4080897
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 0.0000 0.13114(6) 0.2500 0.02337(13) Uani 1 2 d S
F1 F 0.5245(5) 0.8817(8) 0.6059(3) 0.0740(14) Uani 1 1 d .
C9 C 0.4659(8) 0.7147(10) 0.4430(6) 0.0436(19) Uani 1 1 d .
H9 H 0.5393 0.7562 0.4097 0.052 Uiso 1 1 calc R
C4 C -0.0231(7) -0.2147(9) 0.3748(5) 0.0320(16) Uani 1 1 d .
H4A H -0.0281 -0.2453 0.4542 0.038 Uiso 1 1 calc R
H4B H 0.0058 -0.3141 0.3355 0.038 Uiso 1 1 calc R
C10 C 0.4392(8) 0.7686(9) 0.5481(6) 0.0419(18) Uani 1 1 d .
C5 C 0.1127(7) 0.3105(8) 0.3281(5) 0.0276(16) Uani 1 1 d .
C3 C -0.1634(6) -0.1640(9) 0.3215(5) 0.0337(17) Uani 1 1 d .
H3A H -0.2150 -0.2661 0.3043 0.040 Uiso 1 1 calc R
H3B H -0.2072 -0.1003 0.3776 0.040 Uiso 1 1 calc R
C8 C 0.3825(7) 0.5978(9) 0.3868(5) 0.0343(18) Uani 1 1 d .
H8 H 0.4002 0.5591 0.3151 0.041 Uiso 1 1 calc R
C7 C 0.2713(7) 0.5364(8) 0.4361(5) 0.0300(15) Uani 1 1 d .
C2 C -0.1648(7) -0.0601(8) 0.2142(5) 0.0288(15) Uani 1 1 d .
H2 H -0.2294 0.0240 0.2033 0.035 Uiso 1 1 calc R
C11 C 0.3332(8) 0.7127(9) 0.6015(5) 0.0410(18) Uani 1 1 d .
H11 H 0.3186 0.7510 0.6740 0.049 Uiso 1 1 calc R
C6 C 0.1841(7) 0.4123(9) 0.3769(5) 0.0314(18) Uani 1 1 d .
C12 C 0.2485(7) 0.5976(9) 0.5439(5) 0.0337(18) Uani 1 1 d .
H12 H 0.1743 0.5596 0.5777 0.040 Uiso 1 1 calc R
C1 C -0.0792(6) -0.0779(8) 0.1307(5) 0.0263(16) Uani 1 1 d .
H1 H -0.0854 0.0022 0.0724 0.032 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'
F F 0.0171 0.0103 '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 88.8(4) 2 .
C5 Pt1 C2 90.9(2) 2 .
C5 Pt1 C2 160.5(2) . .
C5 Pt1 C2 160.5(2) 2 2
C5 Pt1 C2 90.9(2) . 2
C2 Pt1 C2 95.8(3) . 2
C5 Pt1 C1 94.8(2) 2 .
C5 Pt1 C1 163.7(2) . .
C2 Pt1 C1 35.5(2) . .
C2 Pt1 C1 80.5(2) 2 .
C5 Pt1 C1 163.7(2) 2 2
C5 Pt1 C1 94.8(2) . 2
C2 Pt1 C1 80.5(2) . 2
C2 Pt1 C1 35.5(2) 2 2
C1 Pt1 C1 86.1(3) . 2
C10 C9 C8 118.8(7) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C1 C4 C3 113.7(5) 2 .
C1 C4 H4A 108.8 2 .
C3 C4 H4A 108.8 . .
C1 C4 H4B 108.8 2 .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C9 C10 C11 123.4(7) . .
C9 C10 F1 118.9(7) . .
C11 C10 F1 117.6(6) . .
C6 C5 Pt1 177.0(6) . .
C2 C3 C4 114.5(5) . .
C2 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
C2 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C9 C8 C7 120.7(6) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C12 C7 C8 117.8(6) . .
C12 C7 C6 121.6(6) . .
C8 C7 C6 120.6(5) . .
C1 C2 C3 126.0(6) . .
C1 C2 Pt1 72.5(4) . .
C3 C2 Pt1 105.3(4) . .
C1 C2 H2 117.0 . .
C3 C2 H2 117.0 . .
Pt1 C2 H2 92.3 . .
C10 C11 C12 117.5(6) . .
C10 C11 H11 121.2 . .
C12 C11 H11 121.2 . .
C5 C6 C7 179.8(7) . .
C11 C12 C7 121.6(6) . .
C11 C12 H12 119.2 . .
C7 C12 H12 119.2 . .
C2 C1 C4 125.9(5) . 2
C2 C1 Pt1 72.0(3) . .
C4 C1 Pt1 110.6(4) 2 .
C2 C1 H1 117.0 . .
C4 C1 H1 117.0 2 .
Pt1 C1 H1 87.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C5 1.984(7) 2
Pt1 C5 1.984(7) .
Pt1 C2 2.253(6) .
Pt1 C2 2.253(6) 2
Pt1 C1 2.260(6) .
Pt1 C1 2.260(6) 2
F1 C10 1.372(8) .
C9 C10 1.359(10) .
C9 C8 1.373(9) .
C9 H9 0.9300 .
C4 C1 1.499(9) 2
C4 C3 1.541(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C10 C11 1.365(10) .
C5 C6 1.188(8) .
C3 C2 1.504(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C8 C7 1.398(9) .
C8 H8 0.9300 .
C7 C12 1.397(8) .
C7 C6 1.447(9) .
C2 C1 1.376(8) .
C2 H2 0.9300 .
C11 C12 1.378(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C1 C4 1.499(9) 2
C1 H1 0.9300 .
