#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:28:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179142 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/03/4310399.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_4310399
loop_
_publ_author_name
'Hershel Jude'
'Jeanette A. Krause Bauer'
'William B. Connick'
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
;
 Tuning the Electronic Structures of Platinum(II) Complexes with a
 Cyclometalating Aryldiamine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              725
_journal_page_last               733
_journal_paper_doi               10.1021/ic0346329
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C23 H32 N3 Pt, C F3 S O3'
_chemical_formula_sum            'C24 H32 F3 N3 O3 Pt S'
_chemical_formula_weight         694.68
_chemical_name_systematic
; 
 ? 
;
_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                114.190(2)
_cell_angle_beta                 100.745(3)
_cell_angle_gamma                103.545(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7518(6)
_cell_length_b                   12.0132(8)
_cell_length_c                   12.6718(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.43
_cell_volume                     1247.95(15)
_computing_cell_refinement       'Bruker SAINT v5.A06'
_computing_data_collection       'Bruker SMART v5.051'
_computing_data_reduction        'Bruker SAINT v5/A06'
_computing_molecular_graphics    'Bruker SHELXTL v5.03'
_computing_publication_material  'Bruker SHELXTL v5.03'
_computing_structure_refinement  'Bruker SHELXTL v5.03'
_computing_structure_solution    'Bruker SHELXTL v5.03'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'SMART 1K Platform 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13294
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.760
_exptl_absorpt_correction_T_max  0.4238
_exptl_absorpt_correction_T_min  0.1439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.787
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0262
_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)+(0.0386P)²+1.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                5585
_reflns_number_total             6024
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0346329si20030606_105005_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1247.95(14)
_cod_database_code               4310399
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 0.179158(14) 0.436865(12) 0.353305(11) 0.01519(6) Uani 1 d . .
N1 N 0.2019(3) 0.2550(3) 0.3120(3) 0.0185(6) Uani 1 d . .
N2 N 0.1956(3) 0.6320(3) 0.4405(3) 0.0173(6) Uani 1 d . .
N3 N 0.1300(4) 0.4108(3) 0.1696(3) 0.0189(6) Uani 1 d . .
C1 C 0.2349(4) 0.4637(4) 0.5177(3) 0.0200(7) Uani 1 d . .
C2 C 0.2515(4) 0.5830(4) 0.6134(3) 0.0197(7) Uani 1 d . .
C3 C 0.3057(4) 0.6080(4) 0.7337(3) 0.0243(8) Uani 1 d . .
H3 H 0.3176(4) 0.6889(4) 0.7997(3) 0.029 Uiso 1 calc R .
C4 C 0.3428(4) 0.5109(5) 0.7558(4) 0.0271(9) Uani 1 d . .
H4 H 0.3815(4) 0.5277(5) 0.8375(4) 0.033 Uiso 1 calc R .
C5 C 0.3236(5) 0.3894(5) 0.6589(4) 0.0287(9) Uani 1 d . .
H5 H 0.3479(5) 0.3246(5) 0.6751(4) 0.034 Uiso 1 calc R .
C6 C 0.2683(4) 0.3657(4) 0.5390(4) 0.0221(8) Uani 1 d . .
C7 C 0.2257(5) 0.2386(4) 0.4268(4) 0.0253(8) Uani 1 d . .
H7A H 0.1329(5) 0.1774(4) 0.4208(4) 0.030 Uiso 1 calc R .
H7B H 0.3050(5) 0.2008(4) 0.4328(4) 0.030 Uiso 1 calc R .
C8 C 0.3369(4) 0.2546(4) 0.2701(4) 0.0225(8) Uani 1 d . .
H8A H 0.4260(4) 0.3220(4) 0.3389(4) 0.027 Uiso 1 calc R .
H8B H 0.3266(4) 0.2791(4) 0.2041(4) 0.027 Uiso 1 calc R .
C9 C 0.3623(5) 0.1248(4) 0.2236(4) 0.0291(9) Uani 1 d . .
H9A H 0.3881(5) 0.1058(4) 0.2923(4) 0.035 Uiso 1 calc R .
H9B H 0.4472(5) 0.1306(4) 0.1913(4) 0.035 Uiso 1 calc R .
C10 C 0.2237(5) 0.0138(4) 0.1231(4) 0.0308(9) Uani 1 d . .
H10A H 0.2056(5) 0.0262(4) 0.0498(4) 0.037 Uiso 1 calc R .
H10B H 0.2399(5) -0.0702(4) 0.1003(4) 0.037 Uiso 1 calc R .
C11 C 0.0898(5) 0.0113(4) 0.1674(4) 0.0286(9) Uani 1 d . .
H11A H 0.1035(5) -0.0104(4) 0.2351(4) 0.034 Uiso 1 calc R .
H11B H -0.0004(5) -0.0567(4) 0.1002(4) 0.034 Uiso 1 calc R .
C12 C 0.0690(4) 0.1436(4) 0.2113(4) 0.0252(8) Uani 1 d . .
H12A H 0.0474(4) 0.1610(4) 0.1413(4) 0.030 Uiso 1 calc R .
H12B H -0.0184(4) 0.1395(4) 0.2407(4) 0.030 Uiso 1 calc R .
C13 C 0.1952(4) 0.6692(4) 0.5718(3) 0.0211(7) Uani 1 d . .
H13A H 0.2592(4) 0.7612(4) 0.6268(3) 0.025 Uiso 1 calc R .
H13B H 0.0928(4) 0.6598(4) 0.5754(3) 0.025 Uiso 1 calc R .
C14 C 0.3415(4) 0.7108(4) 0.4419(3) 0.0186(7) Uani 1 d . .
H14A H 0.3455(4) 0.6761(4) 0.3573(3) 0.022 Uiso 1 calc R .
H14B H 0.4233(4) 0.6990(4) 0.4907(3) 0.022 Uiso 1 calc R .
C15 C 0.3687(5) 0.8561(4) 0.4934(4) 0.0248(8) Uani 1 d . .
H15A H 0.4615(5) 0.8985(4) 0.4830(4) 0.030 Uiso 1 calc R .
H15B H 0.3822(5) 0.8947(4) 0.5819(4) 0.030 Uiso 1 calc R .
C16 C 0.2395(5) 0.8825(4) 0.4301(4) 0.0280(9) Uani 1 d . .
H16A H 0.2551(5) 0.9766(4) 0.4724(4) 0.034 Uiso 1 calc R .
H16B H 0.2362(5) 0.8574(4) 0.3446(4) 0.034 Uiso 1 calc R .
C17 C 0.0929(5) 0.8053(4) 0.4322(4) 0.0258(8) Uani 1 d . .
H17A H 0.0095(5) 0.8173(4) 0.3853(4) 0.031 Uiso 1 calc R .
H17B H 0.0916(5) 0.8382(4) 0.5174(4) 0.031 Uiso 1 calc R .
C18 C 0.0723(4) 0.6600(4) 0.3766(3) 0.0209(7) Uani 1 d . .
H18A H -0.0233(4) 0.6125(4) 0.3798(3) 0.025 Uiso 1 calc R .
H18B H 0.0664(4) 0.6267(4) 0.2897(3) 0.025 Uiso 1 calc R .
C19 C -0.0079(4) 0.3585(4) 0.0897(4) 0.0231(8) Uani 1 d . .
H19 H -0.0904(4) 0.3393(4) 0.1171(4) 0.028 Uiso 1 calc R .
C20 C -0.0345(5) 0.3313(4) -0.0311(4) 0.0284(9) Uani 1 d . .
H20 H -0.1335(5) 0.2949(4) -0.0851(4) 0.034 Uiso 1 calc R .
C21 C 0.0847(6) 0.3580(4) -0.0722(4) 0.0321(10) Uani 1 d . .
H21 H 0.0691(6) 0.3374(4) -0.1553(4) 0.039 Uiso 1 calc R .
C22 C 0.2263(5) 0.4148(4) 0.0096(4) 0.0274(9) Uani 1 d . .
H22 H 0.3100(5) 0.4362(4) -0.0158(4) 0.033 Uiso 1 calc R .
C23 C 0.2457(4) 0.4404(4) 0.1292(4) 0.0221(7) Uani 1 d . .
H23 H 0.3438(4) 0.4804(4) 0.1853(4) 0.027 Uiso 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'
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'
Pt Pt -1.7033 8.3905 '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'
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 82.65(15) . . ?
C1 Pt N1 83.06(15) . . ?
N2 Pt N1 164.45(12) . . ?
C1 Pt N3 176.67(13) . . ?
N2 Pt N3 97.17(12) . . ?
N1 Pt N3 96.73(12) . . ?
C12 N1 C8 108.5(3) . . ?
C12 N1 C7 109.7(3) . . ?
C8 N1 C7 109.7(3) . . ?
C12 N1 Pt 112.4(2) . . ?
C8 N1 Pt 107.0(2) . . ?
C7 N1 Pt 109.5(2) . . ?
C18 N2 C14 108.5(3) . . ?
C18 N2 C13 109.6(3) . . ?
C14 N2 C13 110.0(3) . . ?
C18 N2 Pt 113.3(2) . . ?
C14 N2 Pt 106.8(2) . . ?
C13 N2 Pt 108.5(2) . . ?
C19 N3 C23 117.6(3) . . ?
C19 N3 Pt 124.1(3) . . ?
C23 N3 Pt 118.1(3) . . ?
C2 C1 C6 121.6(4) . . ?
C2 C1 Pt 119.3(3) . . ?
C6 C1 Pt 118.9(3) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 C13 113.5(3) . . ?
C3 C2 C13 126.5(4) . . ?
C2 C3 C4 118.8(4) . . ?
C5 C4 C3 121.4(4) . . ?
C6 C5 C4 119.1(4) . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C7 125.9(4) . . ?
C1 C6 C7 114.6(3) . . ?
C6 C7 N1 111.3(3) . . ?
N1 C8 C9 114.5(3) . . ?
C8 C9 C10 111.4(3) . . ?
C11 C10 C9 110.0(4) . . ?
C10 C11 C12 110.5(3) . . ?
N1 C12 C11 113.9(3) . . ?
C2 C13 N2 110.1(3) . . ?
N2 C14 C15 114.8(3) . . ?
C14 C15 C16 111.9(3) . . ?
C17 C16 C15 110.1(3) . . ?
C16 C17 C18 110.6(3) . . ?
N2 C18 C17 113.5(3) . . ?
N3 C19 C20 122.5(4) . . ?
C21 C20 C19 119.2(4) . . ?
C22 C21 C20 118.8(4) . . ?
C21 C22 C23 119.3(4) . . ?
N3 C23 C22 122.5(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 1.920(4) . ?
Pt N2 2.092(3) . ?
Pt N1 2.104(3) . ?
Pt N3 2.159(3) . ?
N1 C12 1.507(5) . ?
N1 C8 1.509(5) . ?
N1 C7 1.531(5) . ?
N2 C18 1.505(5) . ?
N2 C14 1.506(4) . ?
N2 C13 1.536(5) . ?
N3 C19 1.343(5) . ?
N3 C23 1.355(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.404(5) . ?
C2 C3 1.394(5) . ?
C2 C13 1.503(5) . ?
C3 C4 1.414(6) . ?
C4 C5 1.410(7) . ?
C5 C6 1.396(6) . ?
C6 C7 1.493(6) . ?
C8 C9 1.525(6) . ?
C9 C10 1.533(6) . ?
C10 C11 1.514(6) . ?
C11 C12 1.530(6) . ?
C14 C15 1.525(5) . ?
C15 C16 1.534(6) . ?
C16 C17 1.523(6) . ?
C17 C18 1.536(6) . ?
C19 C20 1.387(6) . ?
C20 C21 1.383(7) . ?
C21 C22 1.376(6) . ?
C22 C23 1.382(5) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pt N1 C12 130.2(3) . . . . ?
N2 Pt N1 C12 153.6(4) . . . . ?
N3 Pt N1 C12 -53.1(3) . . . . ?
C1 Pt N1 C8 -110.8(2) . . . . ?
N2 Pt N1 C8 -87.4(5) . . . . ?
N3 Pt N1 C8 65.9(2) . . . . ?
C1 Pt N1 C7 8.1(2) . . . . ?
N2 Pt N1 C7 31.5(5) . . . . ?
N3 Pt N1 C7 -175.3(2) . . . . ?
C1 Pt N2 C18 -138.2(3) . . . . ?
N1 Pt N2 C18 -161.6(4) . . . . ?
N3 Pt N2 C18 45.1(2) . . . . ?
C1 Pt N2 C14 102.3(2) . . . . ?
N1 Pt N2 C14 78.9(5) . . . . ?
N3 Pt N2 C14 -74.3(2) . . . . ?
C1 Pt N2 C13 -16.3(2) . . . . ?
N1 Pt N2 C13 -39.7(5) . . . . ?
N3 Pt N2 C13 167.1(2) . . . . ?
C1 Pt N3 C19 176.2(23) . . . . ?
N2 Pt N3 C19 -97.1(3) . . . . ?
N1 Pt N3 C19 89.9(3) . . . . ?
C1 Pt N3 C23 1.1(25) . . . . ?
N2 Pt N3 C23 87.8(3) . . . . ?
N1 Pt N3 C23 -85.3(3) . . . . ?
N2 Pt C1 C2 3.7(3) . . . . ?
N1 Pt C1 C2 177.5(3) . . . . ?
N3 Pt C1 C2 90.8(24) . . . . ?
N2 Pt C1 C6 -171.8(3) . . . . ?
N1 Pt C1 C6 2.0(3) . . . . ?
N3 Pt C1 C6 -84.7(24) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
Pt C1 C2 C3 -173.9(3) . . . . ?
C6 C1 C2 C13 -174.0(3) . . . . ?
Pt C1 C2 C13 10.7(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C13 C2 C3 C4 174.8(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C7 -172.8(4) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
Pt C1 C6 C5 173.5(3) . . . . ?
C2 C1 C6 C7 172.4(3) . . . . ?
Pt C1 C6 C7 -12.3(4) . . . . ?
C5 C6 C7 N1 -167.8(4) . . . . ?
C1 C6 C7 N1 18.4(5) . . . . ?
C12 N1 C7 C6 -139.8(3) . . . . ?
C8 N1 C7 C6 101.1(4) . . . . ?
Pt N1 C7 C6 -16.0(4) . . . . ?
C12 N1 C8 C9 -52.6(4) . . . . ?
C7 N1 C8 C9 67.2(4) . . . . ?
Pt N1 C8 C9 -174.1(3) . . . . ?
N1 C8 C9 C10 54.0(5) . . . . ?
C8 C9 C10 C11 -53.9(5) . . . . ?
C9 C10 C11 C12 55.5(5) . . . . ?
C8 N1 C12 C11 54.4(4) . . . . ?
C7 N1 C12 C11 -65.5(4) . . . . ?
Pt N1 C12 C11 172.5(3) . . . . ?
C10 C11 C12 N1 -57.8(5) . . . . ?
C1 C2 C13 N2 -24.0(4) . . . . ?
C3 C2 C13 N2 161.0(3) . . . . ?
C18 N2 C13 C2 149.6(3) . . . . ?
C14 N2 C13 C2 -91.1(3) . . . . ?
Pt N2 C13 C2 25.4(3) . . . . ?
C18 N2 C14 C15 52.9(4) . . . . ?
C13 N2 C14 C15 -66.9(4) . . . . ?
Pt N2 C14 C15 175.4(3) . . . . ?
N2 C14 C15 C16 -53.2(4) . . . . ?
C14 C15 C16 C17 52.4(5) . . . . ?
C15 C16 C17 C18 -54.6(5) . . . . ?
C14 N2 C18 C17 -55.3(4) . . . . ?
C13 N2 C18 C17 64.9(4) . . . . ?
Pt N2 C18 C17 -173.8(2) . . . . ?
C16 C17 C18 N2 58.1(4) . . . . ?
C23 N3 C19 C20 1.7(6) . . . . ?
Pt N3 C19 C20 -173.5(3) . . . . ?
N3 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C22 -2.2(6) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C19 N3 C23 C22 -2.2(6) . . . . ?
Pt N3 C23 C22 173.3(3) . . . . ?
C21 C22 C23 N3 0.5(6) . . . . ?
