#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330616.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_4330616
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 H10 Cl2 N2 Pt'
_chemical_formula_sum            'C14 H10 Cl2 N2 Pt'
_chemical_formula_weight         472.23
_chemical_name_common            'Bis(phenylisocyanide) platinum dichloride'
_chemical_name_systematic        cis-Dichlorobis(phenylisocyanide)platinum(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9578(6)
_cell_length_b                   15.3189(5)
_cell_length_c                   6.5520(3)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.66
_cell_volume                     1600.51(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34875
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.28
_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    9.088
_exptl_absorpt_correction_T_max  0.2793
_exptl_absorpt_correction_T_min  0.1224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       rod
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'slow diff of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.593
_refine_diff_density_min         -3.047
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0391
_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)+(0.0379P)²+41.3103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                5540
_reflns_number_total             6574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_06.cif
_cod_data_source_block           cmplx5a_300K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4330616
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.75692(3) 0.76724(3) 0.49141(8) 0.03553(13) Uani 1 1 d .
C1 C 0.8080(7) 0.6536(7) 0.4989(19) 0.039(2) Uani 1 1 d .
N1 N 0.8341(6) 0.5854(6) 0.5041(17) 0.046(2) Uani 1 1 d .
C11 C 0.8706(7) 0.5021(8) 0.5204(19) 0.042(3) Uani 1 1 d .
C12 C 0.8667(11) 0.4590(10) 0.704(2) 0.060(4) Uani 1 1 d .
H12 H 0.8396 0.4837 0.8130 0.072 Uiso 1 1 calc R
C13 C 0.9040(13) 0.3789(12) 0.721(3) 0.078(5) Uani 1 1 d .
H13 H 0.9017 0.3482 0.8431 0.094 Uiso 1 1 calc R
C14 C 0.9450(11) 0.3433(11) 0.559(4) 0.088(7) Uani 1 1 d .
H14 H 0.9723 0.2899 0.5742 0.105 Uiso 1 1 calc R
C15 C 0.9452(11) 0.3860(12) 0.381(3) 0.076(5) Uani 1 1 d .
H15 H 0.9715 0.3607 0.2715 0.091 Uiso 1 1 calc R
C16 C 0.9072(11) 0.4666(10) 0.356(2) 0.060(4) Uani 1 1 d .
H16 H 0.9068 0.4955 0.2311 0.072 Uiso 1 1 calc R
C2 C 0.6469(8) 0.7156(9) 0.486(2) 0.050(3) Uani 1 1 d .
N2 N 0.5831(7) 0.6857(8) 0.4885(19) 0.058(3) Uani 1 1 d .
C21 C 0.5048(10) 0.6468(11) 0.512(3) 0.073(5) Uani 1 1 d .
C22 C 0.4911(15) 0.6011(16) 0.683(3) 0.105(8) Uani 1 1 d .
H22 H 0.5339 0.5949 0.7818 0.126 Uiso 1 1 calc R
C23 C 0.415(2) 0.564(2) 0.711(5) 0.146(12) Uani 1 1 d .
H23 H 0.4043 0.5345 0.8316 0.175 Uiso 1 1 calc R
C24 C 0.3547(19) 0.570(2) 0.560(7) 0.179(16) Uani 1 1 d .
H24 H 0.3041 0.5414 0.5735 0.215 Uiso 1 1 calc R
C25 C 0.366(2) 0.617(3) 0.394(7) 0.23(2) Uani 1 1 d .
H25 H 0.3224 0.6255 0.2982 0.273 Uiso 1 1 calc R
C26 C 0.4440(18) 0.655(2) 0.362(4) 0.150(13) Uani 1 1 d .
H26 H 0.4542 0.6844 0.2410 0.179 Uiso 1 1 calc R
Cl1 Cl 0.88869(18) 0.8299(2) 0.5066(5) 0.0484(7) Uani 1 1 d .
Cl2 Cl 0.6961(2) 0.9049(2) 0.4877(6) 0.0601(9) Uani 1 1 d .
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'
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_1
_geom_angle_site_symmetry_3
C1 Pt1 C2 90.8(5) . .
C1 Pt1 Cl1 89.4(3) . .
C2 Pt1 Cl1 178.5(4) . .
C1 Pt1 Cl2 179.1(4) . .
C2 Pt1 Cl2 89.6(4) . .
Cl1 Pt1 Cl2 90.15(12) . .
C1 Pt1 Pt1 82.2(4) . 4_575
C2 Pt1 Pt1 87.2(4) . 4_575
Cl1 Pt1 Pt1 94.26(9) . 4_575
Cl2 Pt1 Pt1 98.62(11) . 4_575
C1 Pt1 Pt1 81.2(4) . 4_576
C2 Pt1 Pt1 85.3(4) . 4_576
Cl1 Pt1 Pt1 93.32(9) . 4_576
Cl2 Pt1 Pt1 98.01(10) . 4_576
Pt1 Pt1 Pt1 161.69(3) 4_575 4_576
N1 C1 Pt1 176.6(10) . .
C1 N1 C11 176.2(14) . .
C16 C11 C12 122.4(14) . .
C16 C11 N1 119.5(13) . .
C12 C11 N1 118.0(12) . .
C13 C12 C11 118.0(15) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C12 C13 C14 120.7(17) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 119.6(17) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 121.6(17) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C11 C16 C15 117.6(16) . .
C11 C16 H16 121.2 . .
C15 C16 H16 121.2 . .
N2 C2 Pt1 178.2(13) . .
C2 N2 C21 174.3(16) . .
C22 C21 C26 121.0(19) . .
C22 C21 N2 119.1(17) . .
C26 C21 N2 119.8(18) . .
C21 C22 C23 120(2) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 119(3) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C25 C24 C23 122(3) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 120(3) . .
C24 C25 H25 121.0 . .
C26 C25 H25 119.9 . .
C21 C26 C25 118(3) . .
C21 C26 H26 121.0 . .
C25 C26 H26 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.922(11) .
Pt1 C2 1.925(13) .
Pt1 Cl1 2.310(3) .
Pt1 Cl2 2.321(3) .
Pt1 Pt1 3.3183(8) 4_575
Pt1 Pt1 3.3183(8) 4_576
C1 N1 1.124(14) .
N1 C11 1.406(15) .
C11 C16 1.358(17) .
C11 C12 1.375(18) .
C12 C13 1.37(2) .
C12 H12 0.9300 .
C13 C14 1.38(3) .
C13 H13 0.9300 .
C14 C15 1.34(2) .
C14 H14 0.9300 .
C15 C16 1.38(2) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C2 N2 1.117(16) .
N2 C21 1.398(18) .
C21 C22 1.34(2) .
C21 C26 1.36(3) .
C22 C23 1.36(3) .
C22 H22 0.9300 .
C23 C24 1.36(4) .
C23 H23 0.9300 .
C24 C25 1.33(4) .
C24 H24 0.9300 .
C25 C26 1.39(4) .
C25 H25 0.9300 .
C26 H26 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
C16 C11 C12 C13 2(3)
N1 C11 C12 C13 -178.4(15)
C11 C12 C13 C14 1(3)
C12 C13 C14 C15 -3(3)
C13 C14 C15 C16 2(3)
C12 C11 C16 C15 -3(2)
N1 C11 C16 C15 177.5(14)
C14 C15 C16 C11 1(3)
C26 C21 C22 C23 -2(4)
N2 C21 C22 C23 179(2)
C21 C22 C23 C24 3(5)
C22 C23 C24 C25 -5(7)
C23 C24 C25 C26 6(8)
C22 C21 C26 C25 3(5)
N2 C21 C26 C25 -178(3)
C24 C25 C26 C21 -5(7)
