#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317850.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_4317850
loop_
_publ_author_name
'Hershel Jude'
'Jeanette A. Krause Bauer'
'William B. Connick'
_publ_contact_author             'Dr. Jeanette A. Krause Bauer'
_publ_contact_author_address
;     Department of Chemistry
        University of Cincinnati
        PO Box 210172
        Cincinnati, OHIO 45221-0172
;
_publ_contact_author_email       jeanette.krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
 Synthesis, Structures, and Emissive Properties of Platinum(II) Complexes
 with a Cyclometallating Aryldiamine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2275
_journal_page_last               2281
_journal_paper_doi               10.1021/ic0108991
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H36 N3 Pt 1-, C F3 S O3 1-'
_chemical_formula_sum            'C23 H36 F3 N3 O3 Pt S'
_chemical_formula_weight         686.70
_chemical_name_systematic
;
   {1,3-bis(piperdylmethyl)benzene}(dimethylisopropylidenimine)
platinum(II) triflate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                110.509(8)
_cell_angle_beta                 112.417(10)
_cell_angle_gamma                91.066(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7093(15)
_cell_length_b                   11.2321(10)
_cell_length_c                   12.4466(15)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.11
_cell_volume                     1276.1(3)
_computing_cell_refinement       'SMART v5.054'
_computing_data_collection       'SMART v5.054'
_computing_data_reduction        'SAINT v5.A06'
_computing_molecular_graphics    'SHELXTL v5.03'
_computing_publication_material  'SHELXTL v5.03'
_computing_structure_refinement  'SHELXTL v5.03'
_computing_structure_solution    'SHELXTL v5.03'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Siemens Platform 1K CCD'
_diffrn_measurement_method       'ω 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13454
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.631
_exptl_absorpt_correction_T_max  0.3992
_exptl_absorpt_correction_T_min  0.2366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0314
_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)+(0.0352P)²+2.7311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                5491
_reflns_number_total             6136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0108991_1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_database_code               4317850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.19938(2) 0.84869(2) 0.438336(14) 0.02373(6) Uani 1 d . .
N1 N 0.2149(4) 0.9194(3) 0.6246(3) 0.0230(7) Uani 1 d . .
N2 N 0.2135(4) 0.8333(4) 0.2701(3) 0.0250(7) Uani 1 d . .
C1 C 0.2662(5) 1.0275(5) 0.4861(4) 0.0292(9) Uani 1 d . .
C2 C 0.3198(6) 1.0591(5) 0.4123(5) 0.0436(13) Uani 1 d . .
C3 C 0.3709(6) 1.1879(6) 0.4467(5) 0.0478(14) Uani 1 d . .
H3 H 0.4028(6) 1.2128(6) 0.3949(5) 0.057 Uiso 1 calc R .
C4 C 0.3749(5) 1.2806(5) 0.5584(5) 0.0386(11) Uani 1 d . .
H4 H 0.4091(5) 1.3687(5) 0.5817(5) 0.046 Uiso 1 calc R .
C5 C 0.3291(5) 1.2454(4) 0.6363(4) 0.0308(10) Uani 1 d . .
H5 H 0.3375(5) 1.3081(4) 0.7146(4) 0.037 Uiso 1 calc R .
C6 C 0.2716(4) 1.1187(4) 0.5980(4) 0.0255(9) Uani 1 d . .
C7 C 0.2080(5) 1.0630(4) 0.6631(4) 0.0249(9) Uani 1 d . .
H7A H 0.1113(5) 1.0753(4) 0.6391(4) 0.030 Uiso 1 calc R .
H7B H 0.2581(5) 1.1081(4) 0.7556(4) 0.030 Uiso 1 calc R .
C8 C 0.3548(4) 0.9008(4) 0.7029(4) 0.0264(9) Uani 1 d . .
H8A H 0.4254(4) 0.9518(4) 0.6955(4) 0.032 Uiso 1 calc R .
H8B H 0.3622(4) 0.8087(4) 0.6679(4) 0.032 Uiso 1 calc R .
C9 C 0.3858(5) 0.9405(5) 0.8422(4) 0.0301(10) Uani 1 d . .
H9A H 0.4755(5) 0.9190(5) 0.8859(4) 0.036 Uiso 1 calc R .
H9B H 0.3915(5) 1.0350(5) 0.8812(4) 0.036 Uiso 1 calc R .
C10 C 0.2739(5) 0.8709(5) 0.8575(4) 0.0332(10) Uani 1 d . .
H10A H 0.2753(5) 0.7770(5) 0.8274(4) 0.040 Uiso 1 calc R .
H10B H 0.2913(5) 0.9024(5) 0.9477(4) 0.040 Uiso 1 calc R .
C11 C 0.1350(5) 0.8951(4) 0.7828(4) 0.0288(9) Uani 1 d . .
H11A H 0.1313(5) 0.9882(4) 0.8175(4) 0.035 Uiso 1 calc R .
H11B H 0.0626(5) 0.8469(4) 0.7906(4) 0.035 Uiso 1 calc R .
C12 C 0.1083(5) 0.8524(4) 0.6446(4) 0.0255(9) Uani 1 d . .
H12A H 0.1056(5) 0.7581(4) 0.6091(4) 0.031 Uiso 1 calc R .
H12B H 0.0172(5) 0.8700(4) 0.5981(4) 0.031 Uiso 1 calc R .
C13 C 0.3268(6) 0.9411(6) 0.3074(5) 0.0415(12) Uani 1 d . .
H13A H 0.3156(6) 0.9624(6) 0.2339(5) 0.050 Uiso 1 calc R .
H13B H 0.4170(6) 0.9141(6) 0.3374(5) 0.050 Uiso 1 calc R .
C14 C 0.0807(5) 0.8471(7) 0.1837(5) 0.0448(13) Uani 1 d . .
H14A H 0.0602(5) 0.9327(7) 0.2241(5) 0.054 Uiso 1 calc R .
H14B H 0.0084(5) 0.7808(7) 0.1709(5) 0.054 Uiso 1 calc R .
C15 C 0.0737(6) 0.8340(6) 0.0553(5) 0.0476(14) Uani 1 d . .
H15A H -0.0199(6) 0.8397(6) 0.0010(5) 0.057 Uiso 1 calc R .
H15B H 0.1389(6) 0.9050(6) 0.0655(5) 0.057 Uiso 1 calc R .
C16 C 0.1086(6) 0.7088(6) -0.0036(5) 0.0483(14) Uani 1 d . .
H16A H 0.1063(6) 0.7017(6) -0.0859(5) 0.058 Uiso 1 calc R .
H16B H 0.0376(6) 0.6390(6) -0.0201(5) 0.058 Uiso 1 calc R .
C17 C 0.2466(6) 0.6883(6) 0.0743(6) 0.0460(13) Uani 1 d . .
H17A H 0.3200(6) 0.7526(6) 0.0857(6) 0.055 Uiso 1 calc R .
H17B H 0.2620(6) 0.6009(6) 0.0318(6) 0.055 Uiso 1 calc R .
C18 C 0.2488(6) 0.7042(6) 0.2057(5) 0.0439(13) Uani 1 d . .
H18A H 0.1822(6) 0.6333(6) 0.1936(5) 0.053 Uiso 1 calc R .
H18B H 0.3412(6) 0.6972(6) 0.2610(5) 0.053 Uiso 1 calc R .
N3 N 0.1062(19) 0.6483(8) 0.3792(9) 0.025(3) Uani 0.67(4) d P 1
C19 C 0.1705(9) 0.5585(9) 0.3976(6) 0.027(3) Uani 0.64(2) d P 1
N3' N 0.1826(37) 0.6477(14) 0.4093(17) 0.021(6) Uani 0.33(4) d P 2
C19' C 0.0710(21) 0.5706(20) 0.3627(13) 0.035(6) Uani 0.36(2) d P 2
C20 C 0.0908(7) 0.4253(5) 0.3586(6) 0.052(2) Uani 1 d . .
H20A H -0.0079(7) 0.4262(5) 0.3223(6) 0.079 Uiso 1 calc R 1
H20B H 0.1145(7) 0.4032(5) 0.4327(6) 0.079 Uiso 1 calc R 1
H20C H 0.1146(7) 0.3610(5) 0.2959(6) 0.079 Uiso 1 calc R 1
C21 C 0.3189(5) 0.5864(5) 0.4544(5) 0.0387(11) Uani 1 d . .
H21A H 0.3500(5) 0.6767(5) 0.4723(5) 0.058 Uiso 1 calc R 1
H21B H 0.3537(5) 0.5297(5) 0.3962(5) 0.058 Uiso 1 calc R 1
H21C H 0.3536(5) 0.5719(5) 0.5330(5) 0.058 Uiso 1 calc R 1
C22 C -0.0509(5) 0.6192(5) 0.3172(5) 0.0404(12) Uani 1 d . .
H22A H -0.0861(5) 0.6970(5) 0.3091(5) 0.061 Uiso 1 calc R 1
H22B H -0.0849(5) 0.5922(5) 0.3695(5) 0.061 Uiso 1 calc R 1
H22C H -0.0823(5) 0.5498(5) 0.2335(5) 0.061 Uiso 1 calc R 1
S1 S 0.66681(14) 1.69364(13) 0.86338(13) 0.0387(3) Uani 1 d . .
O1 O 0.7192(5) 1.8257(4) 0.9399(5) 0.0680(14) Uani 1 d . .
O2 O 0.5495(5) 1.6711(5) 0.7456(4) 0.0637(13) Uani 1 d . .
O3 O 0.7627(4) 1.6097(4) 0.8485(4) 0.0495(10) Uani 1 d . .
C23 C 0.5916(6) 1.6382(5) 0.9490(5) 0.0419(12) Uani 1 d . .
F1 F 0.5016(4) 1.7099(4) 0.9760(4) 0.0605(10) Uani 1 d . .
F2 F 0.6885(5) 1.6444(4) 1.0582(3) 0.0687(11) Uani 1 d . .
F3 F 0.5276(4) 1.5165(3) 0.8854(4) 0.0566(9) Uani 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C1 Pt N2 82.0(2) . . ?
C1 Pt N1 81.4(2) . . ?
N2 Pt N1 163.21(14) . . ?
C1 Pt N3' 164.5(10) . . ?
N2 Pt N3' 98.6(3) . . ?
N1 Pt N3' 96.8(3) . . ?
C1 Pt N3 175.4(5) . . ?
N2 Pt N3 98.3(2) . . ?
N1 Pt N3 98.4(2) . . ?
C12 N1 C8 109.0(3) . . ?
C12 N1 C7 109.8(3) . . ?
C8 N1 C7 110.0(3) . . ?
C12 N1 Pt 115.2(3) . . ?
C8 N1 Pt 105.2(2) . . ?
C7 N1 Pt 107.5(2) . . ?
C14 N2 C13 112.0(4) . . ?
C14 N2 C18 108.8(4) . . ?
C13 N2 C18 109.4(4) . . ?
C14 N2 Pt 108.4(3) . . ?
C13 N2 Pt 105.7(3) . . ?
C18 N2 Pt 112.5(3) . . ?
C2 C1 C6 122.1(4) . . ?
C2 C1 Pt 117.9(4) . . ?
C6 C1 Pt 119.8(3) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 C13 113.1(5) . . ?
C3 C2 C13 127.9(5) . . ?
C2 C3 C4 119.5(5) . . ?
C3 C4 C5 121.0(5) . . ?
C6 C5 C4 119.1(4) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 127.4(4) . . ?
C1 C6 C7 113.1(4) . . ?
C6 C7 N1 109.2(3) . . ?
N1 C8 C9 114.2(3) . . ?
C10 C9 C8 110.4(4) . . ?
C11 C10 C9 110.0(4) . . ?
C10 C11 C12 110.7(4) . . ?
N1 C12 C11 113.0(4) . . ?
N2 C13 C2 108.6(4) . . ?
N2 C14 C15 114.6(4) . . ?
C16 C15 C14 109.0(5) . . ?
C15 C16 C17 114.0(5) . . ?
C16 C17 C18 107.6(5) . . ?
N2 C18 C17 112.3(4) . . ?
C19 N3 C22 118.6(9) . . ?
C19 N3 Pt 125.8(12) . . ?
C22 N3 Pt 115.5(8) . . ?
N3 C19 C21 118.1(10) . . ?
N3 C19 C20 119.8(10) . . ?
C21 C19 C20 122.1(7) . . ?
C19' N3' C21 114.9(15) . . ?
C19' N3' Pt 124.9(23) . . ?
C21 N3' Pt 120.2(16) . . ?
N3' C19' C22 116.6(20) . . ?
N3' C19' C20 113.8(18) . . ?
C22 C19' C20 129.6(15) . . ?
O1 S1 O3 117.8(3) . . ?
O1 S1 O2 113.6(3) . . ?
O3 S1 O2 113.1(3) . . ?
O1 S1 C23 103.9(3) . . ?
O3 S1 C23 103.5(3) . . ?
O2 S1 C23 102.6(3) . . ?
F3 C23 F1 107.8(5) . . ?
F3 C23 F2 106.9(5) . . ?
F1 C23 F2 107.2(5) . . ?
F3 C23 S1 112.1(4) . . ?
F1 C23 S1 112.0(4) . . ?
F2 C23 S1 110.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C1 1.919(5) . ?
Pt N2 2.104(3) . ?
Pt N1 2.108(3) . ?
Pt N3' 2.150(14) . ?
Pt N3 2.191(9) . ?
N1 C12 1.500(5) . ?
N1 C8 1.510(5) . ?
N1 C7 1.526(5) . ?
N2 C14 1.470(6) . ?
N2 C13 1.509(6) . ?
N2 C18 1.524(6) . ?
C1 C2 1.387(6) . ?
C1 C6 1.389(6) . ?
C2 C3 1.390(8) . ?
C2 C13 1.527(8) . ?
C3 C4 1.399(8) . ?
C4 C5 1.400(7) . ?
C5 C6 1.379(6) . ?
C6 C7 1.506(6) . ?
C8 C9 1.526(6) . ?
C9 C10 1.525(7) . ?
C10 C11 1.513(7) . ?
C11 C12 1.521(6) . ?
C14 C15 1.525(7) . ?
C15 C16 1.471(9) . ?
C16 C17 1.501(8) . ?
C17 C18 1.573(7) . ?
N3 C19 1.27(2) . ?
N3 C22 1.53(2) . ?
C19 C21 1.446(10) . ?
C19 C20 1.527(10) . ?
N3' C19' 1.26(4) . ?
N3' C21 1.61(3) . ?
C19' C22 1.42(2) . ?
C19' C20 1.64(2) . ?
S1 O1 1.412(4) . ?
S1 O3 1.427(4) . ?
S1 O2 1.455(5) . ?
S1 C23 1.808(6) . ?
C23 F3 1.326(6) . ?
C23 F1 1.333(6) . ?
C23 F2 1.336(7) . ?
