#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330614.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_4330614
loop_
_publ_author_name
'Ilya M. Sluch'
'Anthea J. Miranda'
'Oussama Elbjeirami'
'Mohammad A. Omary'
'LeGrande M. Slaughter'
_publ_section_title
;
 Interplay of Metallophilic Interactions, π-π Stacking, and Ligand
 Substituent Effects in the Structures and Luminescence Properties of
 Neutral PtII and PdII Aryl Isocyanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10728
_journal_page_last               10746
_journal_paper_doi               10.1021/ic301104a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C14 H8 Cl2 F2 N2 Pt'
_chemical_formula_sum            'C14 H8 Cl2 F2 N2 Pt'
_chemical_formula_weight         508.21
_chemical_name_common
'Bis(p-fluorophenylisocyanide)platinum dichloride'
_chemical_name_systematic
cis-Dichlorobis(p-fluorophenylisocyanide)platinum(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.897(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.9450(2)
_cell_length_b                   18.2518(7)
_cell_length_c                   24.5576(9)
_cell_measurement_temperature    300(2)
_cell_volume                     3112.51(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (XP)'
_computing_publication_material  'Bruker SHELXTL (XCIF)'
_computing_structure_refinement  'Bruker SHELXTL (XL)'
_computing_structure_solution    'Bruker SHELXTL (XS)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36446
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.372
_exptl_absorpt_correction_T_max  0.1919
_exptl_absorpt_correction_T_min  0.1009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_description       rod
_exptl_crystal_F_000             1888
_exptl_crystal_recrystallization_method
'slow diffusion of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00098(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+3.2361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                5744
_reflns_number_total             7729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_04.cif
_cod_data_source_block           cmplx3_300K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.67965(3) 0.839790(10) 0.177794(8) 0.05999(7) Uani 1 1 d .
Cl1 Cl 0.6267(2) 0.77681(7) 0.09783(5) 0.0797(4) Uani 1 1 d .
Cl2 Cl 0.6699(3) 0.73281(7) 0.22843(5) 0.0946(5) Uani 1 1 d .
C1 C 0.6868(7) 0.9297(3) 0.1383(2) 0.0654(12) Uani 1 1 d .
N1 N 0.6933(6) 0.9856(2) 0.11771(18) 0.0737(11) Uani 1 1 d .
C2 C 0.7253(7) 0.8923(3) 0.2440(2) 0.0658(12) Uani 1 1 d .
N2 N 0.7527(6) 0.9257(2) 0.28284(19) 0.0726(11) Uani 1 1 d .
C11 C 0.7000(6) 1.0579(3) 0.0989(2) 0.0628(12) Uani 1 1 d .
C12 C 0.7087(8) 1.1137(3) 0.1361(2) 0.0740(14) Uani 1 1 d .
H12 H 0.7091 1.1033 0.1731 0.089 Uiso 1 1 calc R
C13 C 0.7168(8) 1.1848(3) 0.1187(2) 0.0753(14) Uani 1 1 d .
H13 H 0.7244 1.2234 0.1434 0.090 Uiso 1 1 calc R
C14 C 0.7133(7) 1.1972(3) 0.0642(2) 0.0717(13) Uani 1 1 d .
F1 F 0.7204(5) 1.26847(16) 0.04714(14) 0.1020(10) Uani 1 1 d .
C15 C 0.7039(8) 1.1434(3) 0.0267(2) 0.0831(16) Uani 1 1 d .
H15 H 0.7017 1.1546 -0.0102 0.100 Uiso 1 1 calc R
C16 C 0.6975(8) 1.0717(3) 0.0439(2) 0.0806(15) Uani 1 1 d .
H16 H 0.6917 1.0335 0.0189 0.097 Uiso 1 1 calc R
C21 C 0.7900(7) 0.9668(3) 0.3294(2) 0.0629(11) Uani 1 1 d .
C22 C 0.8179(8) 0.9316(3) 0.3783(2) 0.0775(14) Uani 1 1 d .
H22 H 0.8113 0.8808 0.3806 0.093 Uiso 1 1 calc R
C23 C 0.8559(8) 0.9734(3) 0.4237(2) 0.0841(16) Uani 1 1 d .
H23 H 0.8779 0.9511 0.4573 0.101 Uiso 1 1 calc R
C24 C 0.8613(7) 1.0473(3) 0.4193(2) 0.0723(13) Uani 1 1 d .
F2 F 0.8983(5) 1.0871(2) 0.46479(13) 0.1042(11) Uani 1 1 d .
C25 C 0.8349(7) 1.0827(3) 0.3708(2) 0.0694(13) Uani 1 1 d .
H25 H 0.8411 1.1335 0.3688 0.083 Uiso 1 1 calc R
C26 C 0.7993(7) 1.0418(3) 0.32544(19) 0.0666(12) Uani 1 1 d .
H26 H 0.7813 1.0645 0.2918 0.080 Uiso 1 1 calc R
Pt2 Pt 0.21030(3) 0.904012(9) 0.193572(7) 0.05631(6) Uani 1 1 d .
Cl3 Cl 0.18497(19) 0.95466(7) 0.10782(5) 0.0703(3) Uani 1 1 d .
Cl4 Cl 0.2635(3) 1.01802(7) 0.23088(6) 0.1147(6) Uani 1 1 d .
C3 C 0.1706(6) 0.8098(3) 0.16141(19) 0.0575(11) Uani 1 1 d .
N3 N 0.1506(5) 0.7532(2) 0.14302(16) 0.0616(9) Uani 1 1 d .
C4 C 0.2303(7) 0.8584(2) 0.2637(2) 0.0625(12) Uani 1 1 d .
N4 N 0.2434(6) 0.8264(2) 0.30398(18) 0.0698(11) Uani 1 1 d .
C31 C 0.1426(6) 0.6837(2) 0.12056(18) 0.0557(11) Uani 1 1 d .
C32 C 0.1812(7) 0.6236(2) 0.15263(19) 0.0627(12) Uani 1 1 d .
H32 H 0.2098 0.6293 0.1895 0.075 Uiso 1 1 calc R
C33 C 0.1772(7) 0.5554(2) 0.1297(2) 0.0648(12) Uani 1 1 d .
H33 H 0.2028 0.5140 0.1507 0.078 Uiso 1 1 calc R
C34 C 0.1350(7) 0.5495(2) 0.0757(2) 0.0631(12) Uani 1 1 d .
F3 F 0.1337(5) 0.48138(15) 0.05340(13) 0.0921(9) Uani 1 1 d .
C35 C 0.0929(8) 0.6079(3) 0.0433(2) 0.0729(14) Uani 1 1 d .
H35 H 0.0627 0.6016 0.0065 0.088 Uiso 1 1 calc R
C36 C 0.0962(7) 0.6766(3) 0.06631(19) 0.0671(12) Uani 1 1 d .
H36 H 0.0673 0.7177 0.0454 0.081 Uiso 1 1 calc R
C41 C 0.2585(7) 0.7794(3) 0.34831(19) 0.0631(11) Uani 1 1 d .
C42 C 0.2495(8) 0.8074(3) 0.4004(2) 0.0741(14) Uani 1 1 d .
H42 H 0.2353 0.8574 0.4061 0.089 Uiso 1 1 calc R
C43 C 0.2620(8) 0.7597(3) 0.4438(2) 0.0795(15) Uani 1 1 d .
H43 H 0.2558 0.7771 0.4794 0.095 Uiso 1 1 calc R
C44 C 0.2834(8) 0.6872(3) 0.4340(2) 0.0746(14) Uani 1 1 d .
F4 F 0.2969(5) 0.6401(2) 0.47638(14) 0.1120(12) Uani 1 1 d .
C45 C 0.2920(8) 0.6585(3) 0.3825(2) 0.0760(14) Uani 1 1 d .
H45 H 0.3067 0.6084 0.3772 0.091 Uiso 1 1 calc R
C46 C 0.2786(7) 0.7054(3) 0.3391(2) 0.0680(12) Uani 1 1 d .
H46 H 0.2830 0.6875 0.3037 0.082 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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_3
C1 Pt1 C2 89.7(2) .
C1 Pt1 Cl1 90.06(16) .
C2 Pt1 Cl1 179.59(16) .
C1 Pt1 Cl2 178.07(16) .
C2 Pt1 Cl2 88.41(14) .
Cl1 Pt1 Cl2 91.80(5) .
C1 Pt1 Pt2 78.42(14) .
C2 Pt1 Pt2 83.09(14) .
Cl1 Pt1 Pt2 97.22(4) .
Cl2 Pt1 Pt2 100.84(4) .
C1 Pt1 Pt2 76.04(14) 1_655
C2 Pt1 Pt2 67.58(15) 1_655
Cl1 Pt1 Pt2 112.02(4) 1_655
Cl2 Pt1 Pt2 103.70(5) 1_655
Pt2 Pt1 Pt2 140.744(7) 1_655
N1 C1 Pt1 175.7(5) .
C1 N1 C11 172.9(5) .
N2 C2 Pt1 178.0(4) .
C2 N2 C21 178.6(5) .
C12 C11 C16 121.2(5) .
C12 C11 N1 119.0(5) .
C16 C11 N1 119.8(5) .
C13 C12 C11 120.0(5) .
C13 C12 H12 120.0 .
C11 C12 H12 120.0 .
C14 C13 C12 117.8(5) .
C14 C13 H13 121.1 .
C12 C13 H13 121.1 .
C15 C14 C13 123.6(5) .
C15 C14 F1 119.0(5) .
C13 C14 F1 117.4(5) .
C14 C15 C16 119.0(5) .
C14 C15 H15 120.5 .
C16 C15 H15 120.5 .
C11 C16 C15 118.4(5) .
C11 C16 H16 120.8 .
C15 C16 H16 120.8 .
C26 C21 C22 121.5(5) .
C26 C21 N2 119.2(4) .
C22 C21 N2 119.3(4) .
C23 C22 C21 118.2(5) .
C23 C22 H22 120.9 .
C21 C22 H22 120.9 .
C24 C23 C22 119.6(5) .
C24 C23 H23 120.2 .
C22 C23 H23 120.2 .
C23 C24 F2 118.3(5) .
C23 C24 C25 122.6(5) .
F2 C24 C25 119.1(5) .
C26 C25 C24 118.3(5) .
C26 C25 H25 120.8 .
C24 C25 H25 120.8 .
C25 C26 C21 119.8(5) .
C25 C26 H26 120.1 .
C21 C26 H26 120.1 .
C3 Pt2 C4 89.34(18) .
C3 Pt2 Cl4 178.69(15) .
C4 Pt2 Cl4 91.51(13) .
C3 Pt2 Cl3 88.55(14) .
C4 Pt2 Cl3 177.88(13) .
Cl4 Pt2 Cl3 90.61(5) .
C3 Pt2 Pt1 77.34(13) .
C4 Pt2 Pt1 84.22(14) .
Cl4 Pt2 Pt1 101.74(6) .
Cl3 Pt2 Pt1 95.24(3) .
N3 C3 Pt2 178.4(4) .
C3 N3 C31 175.3(5) .
N4 C4 Pt2 175.2(4) .
C4 N4 C41 172.3(5) .
C36 C31 C32 121.4(4) .
C36 C31 N3 118.8(4) .
C32 C31 N3 119.8(4) .
C33 C32 C31 119.3(4) .
C33 C32 H32 120.4 .
C31 C32 H32 120.4 .
C34 C33 C32 118.6(4) .
C34 C33 H33 120.7 .
C32 C33 H33 120.7 .
F3 C34 C33 117.9(4) .
F3 C34 C35 118.8(4) .
C33 C34 C35 123.4(4) .
C34 C35 C36 118.1(4) .
C34 C35 H35 120.9 .
C36 C35 H35 120.9 .
C31 C36 C35 119.2(4) .
C31 C36 H36 120.4 .
C35 C36 H36 120.4 .
C46 C41 C42 121.4(5) .
C46 C41 N4 119.0(4) .
C42 C41 N4 119.7(4) .
C43 C42 C41 118.8(5) .
C43 C42 H42 120.6 .
C41 C42 H42 120.6 .
C44 C43 C42 119.0(5) .
C44 C43 H43 120.5 .
C42 C43 H43 120.5 .
F4 C44 C43 119.4(5) .
F4 C44 C45 117.7(5) .
C43 C44 C45 122.9(5) .
C46 C45 C44 118.4(5) .
C46 C45 H45 120.8 .
C44 C45 H45 120.8 .
C45 C46 C41 119.5(5) .
C45 C46 H46 120.3 .
C41 C46 H46 120.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.908(5) .
Pt1 C2 1.909(6) .
Pt1 Cl1 2.3000(13) .
Pt1 Cl2 2.3166(13) .
Pt1 Pt2 3.4913(3) .
Pt1 Pt2 3.8809(3) 1_655
C1 N1 1.139(6) .
N1 C11 1.398(6) .
C2 N2 1.146(6) .
N2 C21 1.389(6) .
C11 C12 1.368(7) .
C11 C16 1.374(7) .
C12 C13 1.367(7) .
C12 H12 0.9300 .
C13 C14 1.356(7) .
C13 H13 0.9300 .
C14 C15 1.347(7) .
C14 F1 1.368(5) .
C15 C16 1.377(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C21 C26 1.373(6) .
C21 C22 1.373(7) .
C22 C23 1.373(7) .
C22 H22 0.9300 .
C23 C24 1.353(7) .
C23 H23 0.9300 .
C24 F2 1.355(6) .
C24 C25 1.365(7) .
C25 C26 1.360(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
Pt2 C3 1.910(5) .
Pt2 C4 1.917(5) .
Pt2 Cl4 2.3011(13) .
Pt2 Cl3 2.3041(12) .
C3 N3 1.136(5) .
N3 C31 1.383(5) .
C4 N4 1.150(6) .
N4 C41 1.389(6) .
C31 C36 1.372(6) .
C31 C32 1.375(6) .
C32 C33 1.365(6) .
C32 H32 0.9300 .
C33 C34 1.359(6) .
C33 H33 0.9300 .
C34 F3 1.358(5) .
C34 C35 1.360(6) .
C35 C36 1.376(6) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C41 C46 1.376(6) .
C41 C42 1.380(6) .
C42 C43 1.377(7) .
C42 H42 0.9300 .
C43 C44 1.355(7) .
C43 H43 0.9300 .
C44 F4 1.350(6) .
C44 C45 1.371(7) .
C45 C46 1.369(7) .
C45 H45 0.9300 .
C46 H46 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
C16 C11 C12 C13 -0.6(8) .
N1 C11 C12 C13 179.5(5) .
C11 C12 C13 C14 0.8(8) .
C12 C13 C14 C15 -0.5(9) .
C12 C13 C14 F1 179.7(5) .
C13 C14 C15 C16 -0.1(9) .
F1 C14 C15 C16 179.7(5) .
C12 C11 C16 C15 0.0(8) .
N1 C11 C16 C15 179.8(5) .
C14 C15 C16 C11 0.4(9) .
C26 C21 C22 C23 0.0(8) .
N2 C21 C22 C23 179.5(5) .
C21 C22 C23 C24 1.2(8) .
C22 C23 C24 F2 179.7(5) .
C22 C23 C24 C25 -1.7(9) .
C23 C24 C25 C26 0.9(8) .
F2 C24 C25 C26 179.5(4) .
C24 C25 C26 C21 0.3(7) .
C22 C21 C26 C25 -0.7(8) .
N2 C21 C26 C25 179.7(4) .
C1 Pt1 Pt2 C3 123.3(2) .
C2 Pt1 Pt2 C3 -145.5(2) .
Cl1 Pt1 Pt2 C3 34.74(14) .
Cl2 Pt1 Pt2 C3 -58.50(14) .
Pt2 Pt1 Pt2 C3 173.52(14) 1_655
C1 Pt1 Pt2 C4 -146.1(2) .
C2 Pt1 Pt2 C4 -54.9(2) .
Cl1 Pt1 Pt2 C4 125.36(13) .
Cl2 Pt1 Pt2 C4 32.12(14) .
Pt2 Pt1 Pt2 C4 -95.86(13) 1_655
C1 Pt1 Pt2 Cl4 -55.72(16) .
C2 Pt1 Pt2 Cl4 35.42(15) .
Cl1 Pt1 Pt2 Cl4 -144.30(5) .
Cl2 Pt1 Pt2 Cl4 122.46(5) .
Pt2 Pt1 Pt2 Cl4 -5.52(4) 1_655
C1 Pt1 Pt2 Cl3 35.99(16) .
C2 Pt1 Pt2 Cl3 127.14(14) .
Cl1 Pt1 Pt2 Cl3 -52.59(5) .
Cl2 Pt1 Pt2 Cl3 -145.82(5) .
Pt2 Pt1 Pt2 Cl3 86.20(3) 1_655
C36 C31 C32 C33 1.4(7) .
N3 C31 C32 C33 -178.5(4) .
C31 C32 C33 C34 0.0(7) .
C32 C33 C34 F3 179.3(4) .
C32 C33 C34 C35 -1.3(8) .
F3 C34 C35 C36 -179.5(5) .
C33 C34 C35 C36 1.0(8) .
C32 C31 C36 C35 -1.6(8) .
N3 C31 C36 C35 178.3(5) .
C34 C35 C36 C31 0.4(8) .
C46 C41 C42 C43 0.3(8) .
N4 C41 C42 C43 179.1(5) .
C41 C42 C43 C44 0.3(8) .
C42 C43 C44 F4 179.6(5) .
C42 C43 C44 C45 -0.5(9) .
F4 C44 C45 C46 180.0(5) .
C43 C44 C45 C46 0.1(9) .
C44 C45 C46 C41 0.5(8) .
C42 C41 C46 C45 -0.7(8) .
N4 C41 C46 C45 -179.5(5) .
