#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509247
loop_
_publ_author_name
'Sluch, Ilya M.'
'Miranda, Anthea J.'
'Slaughter, LeGrande M.'
_publ_section_title
;
 Channeled Polymorphs ofcis-M(CNPh)2Cl2(M = Pt, Pd) With Extended
 Metallophilic Interactions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1267
_journal_paper_doi               10.1021/cg801116q
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C14 H10 Cl2 N2 Pt'
_chemical_formula_sum            'C14 H10 Cl2 N2 Pt'
_chemical_formula_weight         472.23
_chemical_name_common            'Platinum bis(phenylisocyanide) 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                 102.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.90160(10)
_cell_length_b                   11.7921(2)
_cell_length_c                   12.7424(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      3.50
_cell_volume                     1453.89(4)
_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      100(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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23873
_diffrn_reflns_theta_full        33.07
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         2.10
_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    10.004
_exptl_absorpt_correction_T_max  0.1489
_exptl_absorpt_correction_T_min  0.1114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'slow diff of cyclohexane into chlorobenzene soln'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0189
_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)+(0.0184P)²+0.8082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                4974
_reflns_number_total             5500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801116qsup1.cif
_cod_data_source_block           Complex_1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509247
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 0.455153(6) 0.466709(6) 0.617865(6) 0.01288(3) Uani 1 1 d .
C1 C 0.6399(2) 0.41861(19) 0.67721(17) 0.0181(4) Uani 1 1 d .
N1 N 0.74800(17) 0.38197(16) 0.70973(15) 0.0196(3) Uani 1 1 d .
C11 C 0.87620(18) 0.32845(18) 0.74518(17) 0.0168(4) Uani 1 1 d .
C12 C 0.88431(19) 0.24155(18) 0.81997(17) 0.0188(4) Uani 1 1 d .
H12 H 0.8060 0.2204 0.8475 0.023 Uiso 1 1 calc R
C13 C 1.0099(2) 0.1866(2) 0.85324(19) 0.0214(4) Uani 1 1 d .
H13 H 1.0185 0.1277 0.9051 0.026 Uiso 1 1 calc R
C14 C 1.12351(19) 0.2171(2) 0.81107(18) 0.0210(4) Uani 1 1 d .
H14 H 1.2088 0.1782 0.8334 0.025 Uiso 1 1 calc R
C15 C 1.1123(2) 0.3044(2) 0.73646(19) 0.0225(4) Uani 1 1 d .
H15 H 1.1904 0.3253 0.7086 0.027 Uiso 1 1 calc R
C16 C 0.9881(2) 0.36121(19) 0.70227(18) 0.0199(4) Uani 1 1 d .
H16 H 0.9797 0.4207 0.6511 0.024 Uiso 1 1 calc R
C2 C 0.40785(19) 0.31611(19) 0.56876(17) 0.0185(4) Uani 1 1 d .
N2 N 0.37517(18) 0.22590(16) 0.53981(15) 0.0197(3) Uani 1 1 d .
C21 C 0.3249(2) 0.11886(18) 0.50390(17) 0.0196(4) Uani 1 1 d .
C22 C 0.2280(3) 0.0689(2) 0.5535(2) 0.0312(5) Uani 1 1 d .
H22 H 0.1994 0.1054 0.6116 0.037 Uiso 1 1 calc R
C23 C 0.1740(4) -0.0354(2) 0.5163(3) 0.0405(7) Uani 1 1 d .
H23 H 0.1063 -0.0708 0.5481 0.049 Uiso 1 1 calc R
C24 C 0.2189(3) -0.0884(2) 0.4325(2) 0.0372(6) Uani 1 1 d .
H24 H 0.1823 -0.1604 0.4079 0.045 Uiso 1 1 calc R
C25 C 0.3160(3) -0.0377(2) 0.3848(2) 0.0312(5) Uani 1 1 d .
H25 H 0.3455 -0.0746 0.3273 0.037 Uiso 1 1 calc R
C26 C 0.3707(2) 0.0674(2) 0.42051(19) 0.0244(4) Uani 1 1 d .
H26 H 0.4380 0.1029 0.3884 0.029 Uiso 1 1 calc R
Cl1 Cl 0.50514(5) 0.65016(4) 0.68058(4) 0.01854(9) Uani 1 1 d .
Cl2 Cl 0.22814(4) 0.51634(4) 0.54552(4) 0.01855(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_3
C2 Pt1 C1 90.07(9) .
C2 Pt1 Cl2 87.41(6) .
C1 Pt1 Cl2 177.36(7) .
C2 Pt1 Cl1 177.76(6) .
C1 Pt1 Cl1 91.38(7) .
Cl2 Pt1 Cl1 91.119(17) .
C2 Pt1 Pt1 90.98(6) 3_666
C1 Pt1 Pt1 90.60(6) 3_666
Cl2 Pt1 Pt1 90.202(13) 3_666
Cl1 Pt1 Pt1 90.706(13) 3_666
N1 C1 Pt1 174.9(2) .
C1 N1 C11 175.1(2) .
C16 C11 C12 122.67(18) .
C16 C11 N1 119.35(19) .
C12 C11 N1 117.95(17) .
C13 C12 C11 118.15(18) .
C13 C12 H12 120.9 .
C11 C12 H12 120.9 .
C12 C13 C14 120.4(2) .
C12 C13 H13 119.8 .
C14 C13 H13 119.8 .
C15 C14 C13 120.10(19) .
C15 C14 H14 120.0 .
C13 C14 H14 120.0 .
C16 C15 C14 120.64(19) .
C16 C15 H15 119.7 .
C14 C15 H15 119.7 .
C15 C16 C11 118.0(2) .
C15 C16 H16 121.0 .
C11 C16 H16 121.0 .
N2 C2 Pt1 177.79(18) .
C2 N2 C21 175.6(2) .
C26 C21 C22 122.4(2) .
C26 C21 N2 119.8(2) .
C22 C21 N2 117.8(2) .
C23 C22 C21 118.3(2) .
C23 C22 H22 120.8 .
C21 C22 H22 120.8 .
C22 C23 C24 120.0(3) .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C25 C24 C23 120.7(2) .
C25 C24 H24 119.6 .
C23 C24 H24 119.6 .
C24 C25 C26 120.1(2) .
C24 C25 H25 119.9 .
C26 C25 H25 119.9 .
C21 C26 C25 118.4(2) .
C21 C26 H26 120.8 .
C25 C26 H26 120.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C2 1.908(2) .
Pt1 C1 1.911(2) .
Pt1 Cl2 2.3162(4) .
Pt1 Cl1 2.3228(5) .
Pt1 Pt1 3.40009(15) 3_666
C1 N1 1.147(3) .
N1 C11 1.404(2) .
C11 C16 1.390(3) .
C11 C12 1.390(3) .
C12 C13 1.387(3) .
C12 H12 0.9500 .
C13 C14 1.393(3) .
C13 H13 0.9500 .
C14 C15 1.389(3) .
C14 H14 0.9500 .
C15 C16 1.387(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C2 N2 1.150(3) .
N2 C21 1.398(3) .
C21 C26 1.381(3) .
C21 C22 1.387(3) .
C22 C23 1.385(4) .
C22 H22 0.9500 .
C23 C24 1.389(4) .
C23 H23 0.9500 .
C24 C25 1.378(4) .
C24 H24 0.9500 .
C25 C26 1.390(4) .
C25 H25 0.9500 .
C26 H26 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
C16 C11 C12 C13 0.6(3)
N1 C11 C12 C13 178.4(2)
C11 C12 C13 C14 -1.0(3)
C12 C13 C14 C15 1.0(3)
C13 C14 C15 C16 -0.7(4)
C14 C15 C16 C11 0.3(3)
C12 C11 C16 C15 -0.2(3)
N1 C11 C16 C15 -178.1(2)
C26 C21 C22 C23 -1.2(4)
N2 C21 C22 C23 177.9(3)
C21 C22 C23 C24 1.1(5)
C22 C23 C24 C25 -0.7(5)
C23 C24 C25 C26 0.3(5)
C22 C21 C26 C25 0.8(4)
N2 C21 C26 C25 -178.3(2)
C24 C25 C26 C21 -0.3(4)
