#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:51:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178629 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/40/4074055.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_4074055
loop_
_publ_author_name
'Fantasia, Serena'
'Petersen, Jeffrey L.'
'Jacobsen, Heiko'
'Cavallo, Luigi'
'Nolan, Steven P.'
_publ_section_title
;
 Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: 
 Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II)
 Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5880
_journal_paper_doi               10.1021/om700857j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C23 H32 Cl2 N2 O Pt S'
_chemical_formula_weight         650.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 107.298(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8158(10)
_cell_length_b                   14.0465(12)
_cell_length_c                   17.2816(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2506.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15355
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0407
_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)+(0.0515P)²+0.8895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4873
_reflns_number_total             5548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700857j-file002.cif
_cod_data_source_block           sn569ccd
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4074055
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 0.181598(15) 0.141225(11) 0.094713(9) 0.03539(9) Uani 1 1 d .
Cl1 Cl 0.20803(13) 0.08508(8) -0.02700(7) 0.0517(3) Uani 1 1 d .
Cl2 Cl 0.12985(16) 0.28741(9) 0.03150(8) 0.0628(4) Uani 1 1 d .
S1 S 0.23802(11) -0.00263(8) 0.14621(6) 0.0422(2) Uani 1 1 d .
O1 O 0.2293(4) -0.0270(2) 0.2266(2) 0.0568(9) Uani 1 1 d .
N1 N 0.0571(3) 0.2377(3) 0.2059(2) 0.0427(8) Uani 1 1 d .
N2 N 0.2619(3) 0.2145(3) 0.2642(2) 0.0439(9) Uani 1 1 d .
C1 C 0.1633(4) 0.1989(3) 0.1961(3) 0.0374(9) Uani 1 1 d .
C2 C 0.0775(5) 0.2748(4) 0.2884(3) 0.0528(12) Uani 1 1 d .
H2A H 0.0407 0.2327 0.3202 0.063 Uiso 1 1 calc R
H2B H 0.0406 0.3379 0.2874 0.063 Uiso 1 1 calc R
C3 C 0.2236(5) 0.2773(4) 0.3207(3) 0.0537(13) Uani 1 1 d .
H3A H 0.2565 0.3413 0.3193 0.064 Uiso 1 1 calc R
H3B H 0.2537 0.2532 0.3757 0.064 Uiso 1 1 calc R
C4 C -0.0738(4) 0.2286(3) 0.1534(3) 0.0409(10) Uani 1 1 d .
C5 C -0.1385(5) 0.1426(3) 0.1504(3) 0.0415(10) Uani 1 1 d .
C6 C -0.2671(6) 0.1371(3) 0.1031(3) 0.0458(11) Uani 1 1 d .
H6 H -0.3116 0.0800 0.1007 0.055 Uiso 1 1 calc R
C7 C -0.3305(4) 0.2147(4) 0.0594(3) 0.0491(11) Uani 1 1 d .
C8 C -0.2652(5) 0.2992(4) 0.0653(3) 0.0516(12) Uani 1 1 d .
H8 H -0.3081 0.3517 0.0370 0.062 Uiso 1 1 calc R
C9 C -0.1360(5) 0.3092(3) 0.1126(3) 0.0460(11) Uani 1 1 d .
C10 C -0.0725(5) 0.0562(3) 0.1968(3) 0.0524(12) Uani 1 1 d .
H10A H -0.0249 0.0237 0.1659 0.079 Uiso 1 1 calc R
H10B H -0.1364 0.0141 0.2062 0.079 Uiso 1 1 calc R
H10C H -0.0140 0.0759 0.2478 0.079 Uiso 1 1 calc R
C11 C -0.4691(5) 0.2054(5) 0.0065(5) 0.0743(18) Uani 1 1 d .
H11A H -0.5078 0.1502 0.0226 0.111 Uiso 1 1 calc R
H11B H -0.4707 0.1989 -0.0491 0.111 Uiso 1 1 calc R
H11C H -0.5169 0.2611 0.0123 0.111 Uiso 1 1 calc R
C12 C -0.0711(6) 0.4043(4) 0.1203(4) 0.0652(16) Uani 1 1 d .
H12A H -0.0767 0.4353 0.1687 0.098 Uiso 1 1 calc R
H12B H -0.1132 0.4427 0.0740 0.098 Uiso 1 1 calc R
H12C H 0.0183 0.3959 0.1232 0.098 Uiso 1 1 calc R
C13 C 0.3944(4) 0.1842(3) 0.2839(3) 0.0415(10) Uani 1 1 d .
C14 C 0.4372(5) 0.1143(4) 0.3437(3) 0.0489(11) Uani 1 1 d .
C15 C 0.5685(5) 0.0904(4) 0.3652(3) 0.0592(14) Uani 1 1 d .
H15 H 0.5981 0.0416 0.4024 0.071 Uiso 1 1 calc R
C16 C 0.6547(6) 0.1347(4) 0.3346(4) 0.0626(16) Uani 1 1 d .
C17 C 0.6097(5) 0.2049(5) 0.2763(3) 0.0616(14) Uani 1 1 d .
H17 H 0.6681 0.2350 0.2543 0.074 Uiso 1 1 calc R
C18 C 0.4806(5) 0.2313(4) 0.2499(3) 0.0500(12) Uani 1 1 d .
C19 C 0.3498(6) 0.0683(5) 0.3859(4) 0.0669(16) Uani 1 1 d .
H19A H 0.2623 0.0693 0.3509 0.100 Uiso 1 1 calc R
H19B H 0.3548 0.1025 0.4348 0.100 Uiso 1 1 calc R
H19C H 0.3765 0.0036 0.3989 0.100 Uiso 1 1 calc R
C20 C 0.7997(7) 0.1103(8) 0.3650(7) 0.112(3) Uani 1 1 d .
H20A H 0.8101 0.0441 0.3790 0.168 Uiso 1 1 calc R
H20B H 0.8406 0.1481 0.4120 0.168 Uiso 1 1 calc R
H20C H 0.8389 0.1236 0.3232 0.168 Uiso 1 1 calc R
C21 C 0.4377(7) 0.3118(5) 0.1911(4) 0.0713(17) Uani 1 1 d .
H21A H 0.3559 0.2962 0.1528 0.107 Uiso 1 1 calc R
H21B H 0.5009 0.3221 0.1630 0.107 Uiso 1 1 calc R
H21C H 0.4288 0.3685 0.2200 0.107 Uiso 1 1 calc R
C22 C 0.1531(6) -0.0939(4) 0.0794(3) 0.0563(13) Uani 1 1 d .
H22A H 0.0619 -0.0875 0.0717 0.084 Uiso 1 1 calc R
H22B H 0.1818 -0.1551 0.1025 0.084 Uiso 1 1 calc R
H22C H 0.1700 -0.0881 0.0281 0.084 Uiso 1 1 calc R
C23 C 0.3999(6) -0.0227(4) 0.1453(4) 0.0640(15) Uani 1 1 d .
H23A H 0.4224 -0.0882 0.1580 0.096 Uiso 1 1 calc R
H23B H 0.4576 0.0175 0.1849 0.096 Uiso 1 1 calc R
H23C H 0.4072 -0.0082 0.0925 0.096 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'
O O 0.0106 0.0060 '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'
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
C1 Pt1 S1 96.02(12)
C1 Pt1 Cl2 88.91(12)
S1 Pt1 Cl2 174.85(5)
C1 Pt1 Cl1 175.56(12)
S1 Pt1 Cl1 87.77(4)
Cl2 Pt1 Cl1 87.24(5)
O1 S1 C23 108.3(3)
O1 S1 C22 106.3(2)
C23 S1 C22 101.5(3)
O1 S1 Pt1 120.45(15)
C23 S1 Pt1 107.1(2)
C22 S1 Pt1 111.5(2)
C1 N1 C4 127.5(4)
C1 N1 C2 112.5(4)
C4 N1 C2 118.5(4)
C1 N2 C13 129.3(4)
C1 N2 C3 111.8(4)
C13 N2 C3 118.7(3)
N1 C1 N2 108.2(4)
N1 C1 Pt1 126.5(3)
N2 C1 Pt1 124.9(3)
N1 C2 C3 101.8(4)
N2 C3 C2 102.2(4)
C5 C4 C9 121.6(4)
C5 C4 N1 119.3(4)
C9 C4 N1 118.8(4)
C4 C5 C6 118.3(4)
C4 C5 C10 121.7(4)
C6 C5 C10 120.0(4)
C7 C6 C5 121.6(4)
C8 C7 C6 118.7(4)
C8 C7 C11 121.1(5)
C6 C7 C11 120.2(5)
C7 C8 C9 122.2(4)
C4 C9 C8 117.5(4)
C4 C9 C12 122.4(4)
C8 C9 C12 120.1(4)
C14 C13 C18 121.5(4)
C14 C13 N2 118.1(4)
C18 C13 N2 120.0(4)
C15 C14 C13 116.8(5)
C15 C14 C19 120.3(5)
C13 C14 C19 122.8(5)
C16 C15 C14 123.4(5)
C15 C16 C17 118.4(5)
C15 C16 C20 121.1(7)
C17 C16 C20 120.6(7)
C18 C17 C16 122.1(6)
C17 C18 C13 117.7(5)
C17 C18 C21 120.3(5)
C13 C18 C21 121.9(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C1 1.993(4)
Pt1 S1 2.2191(11)
Pt1 Cl2 2.3151(12)
Pt1 Cl1 2.3421(12)
S1 O1 1.461(4)
S1 C23 1.778(6)
S1 C22 1.785(5)
N1 C1 1.326(6)
N1 C4 1.442(5)
N1 C2 1.473(6)
N2 C1 1.350(5)
N2 C13 1.435(5)
N2 C3 1.465(6)
C2 C3 1.511(7)
C4 C5 1.389(6)
C4 C9 1.396(6)
C5 C6 1.390(7)
C5 C10 1.512(6)
C6 C7 1.386(7)
C7 C8 1.369(7)
C7 C11 1.512(7)
C8 C9 1.400(6)
C9 C12 1.497(7)
C13 C14 1.401(7)
C13 C18 1.407(7)
C14 C15 1.397(7)
C14 C19 1.500(8)
C15 C16 1.353(9)
C16 C17 1.390(9)
C16 C20 1.536(9)
C17 C18 1.384(8)
C18 C21 1.498(8)
