#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330613.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_4330613
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(4-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                 90.084(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.7933(2)
_cell_length_b                   18.2047(5)
_cell_length_c                   24.2898(6)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      3.00
_cell_volume                     3003.92(14)
_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      115(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63428
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.40
_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    9.711
_exptl_absorpt_correction_T_max  0.1432
_exptl_absorpt_correction_T_min  0.0767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_recrystallization_method
'slow diff of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0278
_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)+(0.0330P)²+12.0293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                7156
_reflns_number_total             7427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_03.cif
_cod_data_source_block           cmplx3_115K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330613
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 0.68365(4) 0.845934(12) 0.178327(10) 0.01891(6) Uani 1 1 d .
Cl1 Cl 0.6300(3) 0.78337(8) 0.09689(6) 0.0261(3) Uani 1 1 d .
Cl2 Cl 0.6709(3) 0.73780(8) 0.22939(6) 0.0319(4) Uani 1 1 d .
C1 C 0.6931(10) 0.9364(3) 0.1385(2) 0.0216(12) Uani 1 1 d .
N1 N 0.6978(8) 0.9937(3) 0.1186(2) 0.0245(11) Uani 1 1 d .
C2 C 0.7312(10) 0.8983(3) 0.2453(3) 0.0214(12) Uani 1 1 d .
N2 N 0.7596(8) 0.9312(3) 0.2843(2) 0.0256(12) Uani 1 1 d .
C11 C 0.7029(10) 1.0655(3) 0.0998(3) 0.0212(11) Uani 1 1 d .
C12 C 0.7144(10) 1.1216(4) 0.1386(3) 0.0249(13) Uani 1 1 d .
H12 H 0.7192 1.1105 0.1768 0.030 Uiso 1 1 calc R
C13 C 0.7187(11) 1.1937(3) 0.1208(3) 0.0255(13) Uani 1 1 d .
H13 H 0.7264 1.2331 0.1464 0.031 Uiso 1 1 calc R
C14 C 0.7118(10) 1.2070(3) 0.0652(3) 0.0238(12) Uani 1 1 d .
F1 F 0.7168(7) 1.27816(19) 0.04814(17) 0.0318(9) Uani 1 1 d .
C15 C 0.7017(12) 1.1524(3) 0.0262(3) 0.0278(14) Uani 1 1 d .
H15 H 0.6968 1.1641 -0.0119 0.033 Uiso 1 1 calc R
C16 C 0.6989(11) 1.0802(4) 0.0437(3) 0.0269(13) Uani 1 1 d .
H16 H 0.6943 1.0411 0.0177 0.032 Uiso 1 1 calc R
C21 C 0.7949(10) 0.9744(3) 0.3315(2) 0.0216(12) Uani 1 1 d .
C22 C 0.8257(10) 0.9392(3) 0.3817(3) 0.0248(13) Uani 1 1 d .
H22 H 0.8225 0.8872 0.3843 0.030 Uiso 1 1 calc R
C23 C 0.8606(10) 0.9814(4) 0.4272(3) 0.0268(14) Uani 1 1 d .
H23 H 0.8833 0.9591 0.4620 0.032 Uiso 1 1 calc R
C24 C 0.8625(9) 1.0569(4) 0.4219(3) 0.0222(13) Uani 1 1 d .
F2 F 0.8967(7) 1.0984(2) 0.46732(18) 0.0328(9) Uani 1 1 d .
C25 C 0.8348(9) 1.0919(3) 0.3719(3) 0.0217(13) Uani 1 1 d .
H25 H 0.8385 1.1439 0.3694 0.026 Uiso 1 1 calc R
C26 C 0.8016(10) 1.0496(3) 0.3257(2) 0.0216(11) Uani 1 1 d .
H26 H 0.7837 1.0719 0.2907 0.026 Uiso 1 1 calc R
Pt2 Pt 0.21562(4) 0.904370(11) 0.193989(10) 0.01812(6) Uani 1 1 d .
Cl3 Cl 0.1915(3) 0.95300(8) 0.10636(6) 0.0234(3) Uani 1 1 d .
Cl4 Cl 0.2748(4) 1.01979(8) 0.23010(7) 0.0413(5) Uani 1 1 d .
C3 C 0.1742(9) 0.8101(3) 0.1632(2) 0.0196(11) Uani 1 1 d .
N3 N 0.1512(8) 0.7521(3) 0.1445(2) 0.0206(10) Uani 1 1 d .
C4 C 0.2350(10) 0.8598(3) 0.2649(3) 0.0218(12) Uani 1 1 d .
N4 N 0.2463(8) 0.8275(3) 0.3062(2) 0.0244(11) Uani 1 1 d .
C31 C 0.1420(9) 0.6830(3) 0.1209(3) 0.0198(12) Uani 1 1 d .
C32 C 0.1784(10) 0.6223(3) 0.1535(3) 0.0224(12) Uani 1 1 d .
H32 H 0.2052 0.6279 0.1917 0.027 Uiso 1 1 calc R
C33 C 0.1752(10) 0.5534(3) 0.1297(2) 0.0215(12) Uani 1 1 d .
H33 H 0.1999 0.5107 0.1511 0.026 Uiso 1 1 calc R
C34 C 0.1356(9) 0.5481(3) 0.0747(3) 0.0215(12) Uani 1 1 d .
F3 F 0.1369(6) 0.4807(2) 0.05073(17) 0.0301(9) Uani 1 1 d .
C35 C 0.0953(10) 0.6085(3) 0.0416(3) 0.0239(13) Uani 1 1 d .
H35 H 0.0666 0.6025 0.0036 0.029 Uiso 1 1 calc R
C36 C 0.0980(10) 0.6771(3) 0.0653(3) 0.0232(13) Uani 1 1 d .
H36 H 0.0703 0.7196 0.0439 0.028 Uiso 1 1 calc R
C41 C 0.2600(9) 0.7791(3) 0.3502(2) 0.0204(12) Uani 1 1 d .
C42 C 0.2530(10) 0.8052(3) 0.4042(3) 0.0250(14) Uani 1 1 d .
H42 H 0.2420 0.8563 0.4112 0.030 Uiso 1 1 calc R
C43 C 0.2622(10) 0.7555(4) 0.4475(3) 0.0246(13) Uani 1 1 d .
H43 H 0.2541 0.7718 0.4846 0.029 Uiso 1 1 calc R
C44 C 0.2834(10) 0.6824(4) 0.4354(3) 0.0239(12) Uani 1 1 d .
F4 F 0.2956(7) 0.6341(2) 0.47758(17) 0.0353(9) Uani 1 1 d .
C45 C 0.2897(11) 0.6556(3) 0.3824(3) 0.0243(13) Uani 1 1 d .
H45 H 0.3023 0.6044 0.3758 0.029 Uiso 1 1 calc R
C46 C 0.2773(10) 0.7043(3) 0.3389(3) 0.0230(12) Uani 1 1 d .
H46 H 0.2805 0.6871 0.3020 0.028 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(3) .
C1 Pt1 Cl1 89.85(19) .
C2 Pt1 Cl1 179.2(2) .
C1 Pt1 Cl2 178.17(19) .
C2 Pt1 Cl2 88.57(18) .
Cl1 Pt1 Cl2 91.91(6) .
C1 Pt1 Pt2 79.5(2) .
C2 Pt1 Pt2 84.5(2) .
Cl1 Pt1 Pt2 95.99(4) .
Cl2 Pt1 Pt2 99.83(5) .
C1 Pt1 Pt2 77.0(2) 1_655
C2 Pt1 Pt2 67.3(2) 1_655
Cl1 Pt1 Pt2 111.95(4) 1_655
Cl2 Pt1 Pt2 102.72(5) 1_655
Pt2 Pt1 Pt2 143.078(9) 1_655
N1 C1 Pt1 174.5(6) .
C1 N1 C11 174.4(6) .
N2 C2 Pt1 178.2(6) .
C2 N2 C21 177.7(6) .
N1 C11 C16 120.3(6) .
N1 C11 C12 118.0(6) .
C16 C11 C12 121.7(6) .
C13 C12 C11 119.0(6) .
C13 C12 H12 120.5 .
C11 C12 H12 120.5 .
C14 C13 C12 118.3(6) .
C14 C13 H13 120.8 .
C12 C13 H13 120.8 .
F1 C14 C13 117.9(6) .
F1 C14 C15 118.6(6) .
C13 C14 C15 123.5(6) .
C14 C15 C16 118.5(6) .
C14 C15 H15 120.8 .
C16 C15 H15 120.8 .
C15 C16 C11 118.9(6) .
C15 C16 H16 120.5 .
C11 C16 H16 120.5 .
C26 C21 C22 122.7(6) .
C26 C21 N2 118.6(6) .
C22 C21 N2 118.7(6) .
C23 C22 C21 118.4(6) .
C23 C22 H22 120.8 .
C21 C22 H22 120.8 .
C22 C23 C24 119.1(6) .
C22 C23 H23 120.5 .
C24 C23 H23 120.5 .
F2 C24 C23 118.7(6) .
F2 C24 C25 118.8(6) .
C23 C24 C25 122.5(6) .
C26 C25 C24 118.7(6) .
C26 C25 H25 120.7 .
C24 C25 H25 120.7 .
C21 C26 C25 118.5(6) .
C21 C26 H26 120.7 .
C25 C26 H26 120.7 .
C3 Pt2 C4 88.9(2) .
C3 Pt2 Cl3 88.45(18) .
C4 Pt2 Cl3 177.37(18) .
C3 Pt2 Cl4 178.3(2) .
C4 Pt2 Cl4 91.84(18) .
Cl3 Pt2 Cl4 90.77(6) .
C3 Pt2 Pt1 79.01(19) .
C4 Pt2 Pt1 84.5(2) .
Cl3 Pt2 Pt1 94.74(4) .
Cl4 Pt2 Pt1 99.56(7) .
N3 C3 Pt2 179.1(6) .
C3 N3 C31 174.8(6) .
N4 C4 Pt2 174.8(5) .
C4 N4 C41 170.9(6) .
C32 C31 N3 118.9(6) .
C32 C31 C36 122.2(6) .
N3 C31 C36 118.9(6) .
C31 C32 C33 119.0(6) .
C31 C32 H32 120.5 .
C33 C32 H32 120.5 .
C34 C33 C32 118.4(6) .
C34 C33 H33 120.8 .
C32 C33 H33 120.8 .
F3 C34 C33 118.8(6) .
F3 C34 C35 117.9(6) .
C33 C34 C35 123.3(6) .
C36 C35 C34 118.4(6) .
C36 C35 H35 120.8 .
C34 C35 H35 120.8 .
C35 C36 C31 118.7(6) .
C35 C36 H36 120.6 .
C31 C36 H36 120.6 .
N4 C41 C46 118.3(6) .
N4 C41 C42 120.3(6) .
C46 C41 C42 121.4(6) .
C43 C42 C41 119.3(6) .
C43 C42 H42 120.4 .
C41 C42 H42 120.4 .
C44 C43 C42 118.3(6) .
C44 C43 H43 120.9 .
C42 C43 H43 120.9 .
F4 C44 C43 118.3(6) .
F4 C44 C45 118.5(6) .
C43 C44 C45 123.2(6) .
C44 C45 C46 119.1(6) .
C44 C45 H45 120.5 .
C46 C45 H45 120.5 .
C45 C46 C41 118.8(6) .
C45 C46 H46 120.6 .
C41 C46 H46 120.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.911(6) .
Pt1 C2 1.913(6) .
Pt1 Cl1 2.3111(16) .
Pt1 Cl2 2.3284(15) .
Pt1 Pt2 3.3747(3) .
Pt1 Pt2 3.7858(4) 1_655
C1 N1 1.150(8) .
N1 C11 1.386(8) .
C2 N2 1.137(8) .
N2 C21 1.409(8) .
C11 C16 1.389(9) .
C11 C12 1.392(9) .
C12 C13 1.383(9) .
C12 H12 0.9500 .
C13 C14 1.372(9) .
C13 H13 0.9500 .
C14 F1 1.360(7) .
C14 C15 1.375(9) .
C15 C16 1.383(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.377(8) .
C21 C22 1.394(9) .
C22 C23 1.366(10) .
C22 H22 0.9500 .
C23 C24 1.381(9) .
C23 H23 0.9500 .
C24 F2 1.356(7) .
C24 C25 1.384(9) .
C25 C26 1.379(9) .
C25 H25 0.9500 .
C26 H26 0.9500 .
Pt2 C3 1.893(6) .
Pt2 C4 1.907(7) .
Pt2 Cl3 2.3110(14) .
Pt2 Cl4 2.3120(15) .
C3 N3 1.159(8) .
N3 C31 1.383(8) .
C4 N4 1.165(9) .
N4 C41 1.389(8) .
C31 C32 1.381(9) .
C31 C36 1.389(9) .
C32 C33 1.382(8) .
C32 H32 0.9500 .
C33 C34 1.365(9) .
C33 H33 0.9500 .
C34 F3 1.360(7) .
C34 C35 1.388(9) .
C35 C36 1.374(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C46 1.393(8) .
C41 C42 1.396(9) .
C42 C43 1.388(9) .
C42 H42 0.9500 .
C43 C44 1.371(9) .
C43 H43 0.9500 .
C44 F4 1.352(7) .
C44 C45 1.377(9) .
C45 C46 1.382(9) .
C45 H45 0.9500 .
C46 H46 0.9500 .
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
N1 C11 C12 C13 -179.7(7) .
C16 C11 C12 C13 1.0(11) .
C11 C12 C13 C14 -0.1(11) .
C12 C13 C14 F1 -179.8(6) .
C12 C13 C14 C15 -0.4(11) .
F1 C14 C15 C16 179.3(6) .
C13 C14 C15 C16 -0.1(11) .
C14 C15 C16 C11 1.1(11) .
N1 C11 C16 C15 179.2(7) .
C12 C11 C16 C15 -1.5(11) .
C26 C21 C22 C23 1.2(11) .
N2 C21 C22 C23 179.8(6) .
C21 C22 C23 C24 0.5(10) .
C22 C23 C24 F2 179.8(6) .
C22 C23 C24 C25 -1.5(11) .
F2 C24 C25 C26 179.5(6) .
C23 C24 C25 C26 0.8(10) .
C22 C21 C26 C25 -1.8(10) .
N2 C21 C26 C25 179.6(6) .
C24 C25 C26 C21 0.8(10) .
C1 Pt1 Pt2 C3 124.9(3) .
C2 Pt1 Pt2 C3 -144.4(3) .
Cl1 Pt1 Pt2 C3 36.15(18) .
Cl2 Pt1 Pt2 C3 -56.84(19) .
Pt2 Pt1 Pt2 C3 176.10(18) 1_655
C1 Pt1 Pt2 C4 -145.1(3) .
C2 Pt1 Pt2 C4 -54.5(3) .
Cl1 Pt1 Pt2 C4 126.13(18) .
Cl2 Pt1 Pt2 C4 33.14(18) .
Pt2 Pt1 Pt2 C4 -93.92(18) 1_655
C1 Pt1 Pt2 Cl3 37.39(19) .
C2 Pt1 Pt2 Cl3 128.07(18) .
Cl1 Pt1 Pt2 Cl3 -51.34(5) .
Cl2 Pt1 Pt2 Cl3 -144.33(6) .
Pt2 Pt1 Pt2 Cl3 88.60(4) 1_655
C1 Pt1 Pt2 Cl4 -54.19(19) .
C2 Pt1 Pt2 Cl4 36.49(18) .
Cl1 Pt1 Pt2 Cl4 -142.92(6) .
Cl2 Pt1 Pt2 Cl4 124.09(6) .
Pt2 Pt1 Pt2 Cl4 -2.98(5) 1_655
N3 C31 C32 C33 -178.0(6) .
C36 C31 C32 C33 1.5(10) .
C31 C32 C33 C34 -0.1(10) .
C32 C33 C34 F3 178.4(6) .
C32 C33 C34 C35 -1.1(10) .
F3 C34 C35 C36 -178.6(6) .
C33 C34 C35 C36 0.9(10) .
C34 C35 C36 C31 0.4(10) .
C32 C31 C36 C35 -1.6(10) .
N3 C31 C36 C35 177.9(6) .
N4 C41 C42 C43 178.5(6) .
C46 C41 C42 C43 -0.4(10) .
C41 C42 C43 C44 1.8(10) .
C42 C43 C44 F4 179.0(6) .
C42 C43 C44 C45 -2.1(11) .
F4 C44 C45 C46 180.0(6) .
C43 C44 C45 C46 1.1(11) .
C44 C45 C46 C41 0.3(10) .
N4 C41 C46 C45 -179.6(6) .
C42 C41 C46 C45 -0.6(10) .
