#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304714.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_4304714
loop_
_publ_author_name
'Tülay A. Ateşin'
'Abdurrahman Ç. Ateşin'
'Karlyn Skugrud'
'William D. Jones'
_publ_contact_author_address
'Department of Chemistry, University of Rochester, Rochester, New York 14627'
_publ_contact_author_email       jones@chem.rochester.edu
_publ_contact_author_name        'William D. Jones'
_publ_section_title
;
Understanding Selectivity in the Oxidative Addition of the Carbon-Sulfur
Bonds of 2-Cyanothiophene to Pt(0)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4596
_journal_page_last               4604
_journal_paper_doi               10.1021/ic702273a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C19 H35 N P2 Pt S'
_chemical_formula_weight         566.57
_chemical_name_systematic
; 
 compound 4
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8807(9)
_cell_length_b                   14.1110(13)
_cell_length_c                   15.7740(14)
_cell_measurement_temperature    193(2)
_cell_volume                     2199.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19446
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    6.622
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irreg
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.511
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.511
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+30.1036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                4930
_reflns_number_total             5304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702273a-file003.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4304714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.567946(17) -0.559660(12) -0.165011(11) 0.02091(5) Uani 1 1 d . . .
P1 P -0.65043(14) -0.46363(9) -0.26976(8) 0.0256(3) Uani 1 1 d . . .
P2 P -0.39572(12) -0.45048(10) -0.15103(8) 0.0255(3) Uani 1 1 d . . .
S1 S -0.46812(14) -0.63677(10) -0.05302(9) 0.0339(3) Uani 1 1 d . . .
N1 N -0.9015(5) -0.6516(5) -0.2916(3) 0.0488(14) Uani 1 1 d . . .
C1 C -0.7237(5) -0.6572(3) -0.1729(4) 0.0263(10) Uani 1 1 d . . .
C2 C -0.7466(5) -0.7338(4) -0.1210(3) 0.0285(11) Uani 1 1 d . . .
H2A H -0.8250 -0.7696 -0.1349 0.034 Uiso 1 1 calc R . .
C3 C -0.6730(6) -0.7687(4) -0.0500(4) 0.0323(12) Uani 1 1 d . . .
H3A H -0.7092 -0.8226 -0.0220 0.039 Uiso 1 1 calc R . .
C4 C -0.5565(6) -0.7325(4) -0.0185(3) 0.0298(11) Uani 1 1 d . . .
H4A H -0.5194 -0.7648 0.0289 0.036 Uiso 1 1 calc R . .
C5 C -0.8209(6) -0.6532(4) -0.2382(4) 0.0315(12) Uani 1 1 d . . .
C6 C -0.8161(6) -0.4111(4) -0.2392(4) 0.0383(13) Uani 1 1 d . . .
H6A H -0.8766 -0.4655 -0.2247 0.046 Uiso 1 1 calc R . .
C7 C -0.8891(9) -0.3548(6) -0.3067(5) 0.066(2) Uani 1 1 d . . .
H7A H -0.9747 -0.3308 -0.2838 0.100 Uiso 1 1 calc R . .
H7B H -0.9076 -0.3958 -0.3555 0.100 Uiso 1 1 calc R . .
H7C H -0.8325 -0.3015 -0.3246 0.100 Uiso 1 1 calc R . .
C8 C -0.8018(8) -0.3519(6) -0.1574(5) 0.065(2) Uani 1 1 d . . .
H8A H -0.8895 -0.3240 -0.1427 0.097 Uiso 1 1 calc R . .
H8B H -0.7355 -0.3012 -0.1665 0.097 Uiso 1 1 calc R . .
H8C H -0.7712 -0.3928 -0.1110 0.097 Uiso 1 1 calc R . .
C9 C -0.6744(6) -0.5129(4) -0.3779(3) 0.0319(12) Uani 1 1 d . . .
H9A H -0.7668 -0.5417 -0.3799 0.038 Uiso 1 1 calc R . .
C10 C -0.5740(10) -0.5910(5) -0.3952(4) 0.0538(18) Uani 1 1 d . . .
H10A H -0.5880 -0.6156 -0.4527 0.081 Uiso 1 1 calc R . .
H10B H -0.5870 -0.6423 -0.3541 0.081 Uiso 1 1 calc R . .
H10C H -0.4818 -0.5660 -0.3902 0.081 Uiso 1 1 calc R . .
C11 C -0.6665(7) -0.4394(5) -0.4494(4) 0.0427(13) Uani 1 1 d . . .
H11A H -0.6792 -0.4711 -0.5042 0.064 Uiso 1 1 calc R . .
H11B H -0.5778 -0.4085 -0.4484 0.064 Uiso 1 1 calc R . .
H11C H -0.7376 -0.3918 -0.4415 0.064 Uiso 1 1 calc R . .
C12 C -0.3598(6) -0.4105(4) -0.0414(4) 0.0362(13) Uani 1 1 d . . .
H12A H -0.3284 -0.4672 -0.0089 0.043 Uiso 1 1 calc R . .
C13 C -0.2471(7) -0.3358(5) -0.0359(5) 0.0492(17) Uani 1 1 d . . .
H13A H -0.2307 -0.3198 0.0237 0.074 Uiso 1 1 calc R . .
H13B H -0.2748 -0.2787 -0.0668 0.074 Uiso 1 1 calc R . .
H13C H -0.1640 -0.3612 -0.0610 0.074 Uiso 1 1 calc R . .
C14 C -0.4885(7) -0.3753(5) 0.0013(4) 0.0490(16) Uani 1 1 d . . .
H14A H -0.4676 -0.3545 0.0591 0.074 Uiso 1 1 calc R . .
H14B H -0.5551 -0.4267 0.0032 0.074 Uiso 1 1 calc R . .
H14C H -0.5257 -0.3219 -0.0310 0.074 Uiso 1 1 calc R . .
C15 C -0.2268(6) -0.4811(5) -0.1943(4) 0.0401(14) Uani 1 1 d . . .
H15A H -0.1700 -0.4224 -0.1934 0.048 Uiso 1 1 calc R . .
C16 C -0.2373(8) -0.5147(6) -0.2869(5) 0.0549(19) Uani 1 1 d . . .
H16A H -0.1470 -0.5310 -0.3080 0.082 Uiso 1 1 calc R . .
H16B H -0.2758 -0.4639 -0.3218 0.082 Uiso 1 1 calc R . .
H16C H -0.2959 -0.5706 -0.2898 0.082 Uiso 1 1 calc R . .
C17 C -0.1558(6) -0.5560(6) -0.1400(4) 0.0507(16) Uani 1 1 d . . .
H17A H -0.0678 -0.5714 -0.1650 0.076 Uiso 1 1 calc R . .
H17B H -0.2118 -0.6133 -0.1375 0.076 Uiso 1 1 calc R . .
H17C H -0.1426 -0.5312 -0.0825 0.076 Uiso 1 1 calc R . .
C18 C -0.4479(7) -0.3426(4) -0.2071(3) 0.0343(12) Uani 1 1 d . . .
H18A H -0.5021 -0.3024 -0.1684 0.041 Uiso 1 1 calc R . .
H18B H -0.3664 -0.3062 -0.2238 0.041 Uiso 1 1 calc R . .
C19 C -0.5307(7) -0.3653(4) -0.2855(4) 0.0375(14) Uani 1 1 d . . .
H19A H -0.4685 -0.3816 -0.3325 0.045 Uiso 1 1 calc R . .
H19B H -0.5818 -0.3080 -0.3025 0.045 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'
P P 0.1023 0.0942 '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 Pt1 P1 94.94(15) . . ?
C1 Pt1 S1 92.88(16) . . ?
P1 Pt1 S1 171.57(5) . . ?
C1 Pt1 P2 177.92(16) . . ?
P1 Pt1 P2 86.34(5) . . ?
S1 Pt1 P2 85.76(5) . . ?
C19 P1 C9 103.9(3) . . ?
C19 P1 C6 107.4(3) . . ?
C9 P1 C6 106.0(3) . . ?
C19 P1 Pt1 108.38(19) . . ?
C9 P1 Pt1 119.17(19) . . ?
C6 P1 Pt1 111.2(2) . . ?
C18 P2 C12 104.5(3) . . ?
C18 P2 C15 105.6(3) . . ?
C12 P2 C15 104.0(3) . . ?
C18 P2 Pt1 107.5(2) . . ?
C12 P2 Pt1 115.7(2) . . ?
C15 P2 Pt1 118.3(2) . . ?
C4 S1 Pt1 113.7(2) . . ?
C2 C1 C5 110.8(5) . . ?
C2 C1 Pt1 127.6(4) . . ?
C5 C1 Pt1 121.6(4) . . ?
C1 C2 C3 131.0(5) . . ?
C4 C3 C2 126.4(5) . . ?
C3 C4 S1 128.3(4) . . ?
N1 C5 C1 178.7(6) . . ?
C7 C6 C8 110.4(6) . . ?
C7 C6 P1 116.5(5) . . ?
C8 C6 P1 110.6(4) . . ?
C10 C9 C11 109.1(5) . . ?
C10 C9 P1 110.9(4) . . ?
C11 C9 P1 114.6(4) . . ?
C13 C12 C14 110.9(5) . . ?
C13 C12 P2 113.7(4) . . ?
C14 C12 P2 110.6(4) . . ?
C16 C15 C17 110.5(6) . . ?
C16 C15 P2 111.1(5) . . ?
C17 C15 P2 111.5(4) . . ?
C19 C18 P2 111.7(4) . . ?
C18 C19 P1 113.3(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
Pt1 C1 2.068(5) . ?
Pt1 P1 2.2871(13) . ?
Pt1 S1 2.2972(14) . ?
Pt1 P2 2.3061(13) . ?
P1 C19 1.841(6) . ?
P1 C9 1.856(6) . ?
P1 C6 1.860(6) . ?
P2 C18 1.835(5) . ?
P2 C12 1.853(6) . ?
P2 C15 1.855(6) . ?
S1 C4 1.698(5) . ?
N1 C5 1.159(8) . ?
C1 C2 1.375(7) . ?
C1 C5 1.410(8) . ?
C2 C3 1.422(8) . ?
C3 C4 1.354(8) . ?
C6 C7 1.511(9) . ?
C6 C8 1.544(9) . ?
C9 C10 1.509(9) . ?
C9 C11 1.535(8) . ?
C12 C13 1.536(8) . ?
C12 C14 1.522(9) . ?
C15 C16 1.538(9) . ?
C15 C17 1.532(10) . ?
C18 C19 1.517(8) . ?
