#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:51:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178629 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/40/4074056.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_4074056
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            'C22 H20 Cl2 N3 O Pt S'
_chemical_formula_weight         640.46
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   29.6172(15)
_cell_length_b                   9.6056(5)
_cell_length_c                   16.3161(8)
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.25
_cell_measurement_theta_min      2.85
_cell_volume                     4641.8(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90939
_diffrn_reflns_theta_full        39.63
_diffrn_reflns_theta_max         39.63
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    6.385
_exptl_absorpt_correction_T_max  0.7408
_exptl_absorpt_correction_T_min  0.3616
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.714
_refine_diff_density_min         -6.556
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         13711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+18.8483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                11039
_reflns_number_total             13711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700857j-file004.cif
_cod_data_source_block           sf661pbcn
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4074056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
Pt1 Pt 0.162745(3) 0.366722(10) 0.191190(6) 0.01304(3) Uani 1 1 d
Cl1 Cl 0.19228(3) 0.29723(8) 0.31816(4) 0.01926(12) Uani 1 1 d
C1 C 0.13441(10) 0.4268(3) 0.08786(16) 0.0156(4) Uani 1 1 d
N1 N 0.10400(9) 0.5327(3) 0.08029(14) 0.0163(4) Uani 1 1 d
O1 O 0.19899(9) 0.6593(3) 0.12917(15) 0.0224(4) Uani 1 1 d
C2 C 0.09126(10) 0.5422(3) -0.00137(17) 0.0176(5) Uani 1 1 d
N2 N 0.13833(9) 0.3759(3) 0.01172(14) 0.0164(4) Uani 1 1 d
Cl3 Cl 0.12075(3) 0.16353(8) 0.18201(5) 0.02355(13) Uani 1 1 d
N3 N 0.11188(9) 0.4462(3) -0.04449(15) 0.0188(4) Uani 1 1 d
C3 C 0.08762(10) 0.6140(3) 0.14806(17) 0.0167(4) Uani 1 1 d
C4 C 0.06719(11) 0.5430(3) 0.21276(18) 0.0190(5) Uani 1 1 d
H4 H 0.0604(17) 0.441(6) 0.208(3) 0.027(12) Uiso 1 1 d
C5 C 0.05208(12) 0.6196(4) 0.27984(19) 0.0224(6) Uani 1 1 d
H5 H 0.035(2) 0.570(6) 0.325(3) 0.038(15) Uiso 1 1 d
C6 C 0.05633(12) 0.7628(4) 0.2808(2) 0.0249(6) Uani 1 1 d
S7 S 0.20401(3) 0.55832(7) 0.19649(4) 0.01592(11) Uani 1 1 d
C7 C 0.07682(13) 0.8315(4) 0.2162(2) 0.0272(6) Uani 1 1 d
H7 H 0.0823(18) 0.918(6) 0.218(3) 0.035(14) Uiso 1 1 d
C8 C 0.09320(12) 0.7567(3) 0.1490(2) 0.0233(6) Uani 1 1 d
H8 H 0.1083(16) 0.798(5) 0.107(3) 0.025(12) Uiso 1 1 d
C9 C 0.05951(10) 0.6427(3) -0.03641(17) 0.0176(5) Uani 1 1 d
C10 C 0.07040(12) 0.7068(4) -0.11070(19) 0.0223(5) Uani 1 1 d
H10 H 0.0988(18) 0.679(6) -0.133(3) 0.032(13) Uiso 1 1 d
C11 C 0.03989(14) 0.7979(4) -0.1469(2) 0.0305(7) Uani 1 1 d
H11 H 0.046(3) 0.822(8) -0.189(4) 0.06(2) Uiso 1 1 d
C12 C -0.00142(14) 0.8248(5) -0.1101(2) 0.0309(7) Uani 1 1 d
H12 H -0.021(2) 0.879(7) -0.133(4) 0.055(19) Uiso 1 1 d
C13 C -0.01222(13) 0.7609(4) -0.0363(2) 0.0300(7) Uani 1 1 d
H13 H -0.0390(19) 0.775(6) -0.014(3) 0.037(14) Uiso 1 1 d
C14 C 0.01795(12) 0.6706(4) 0.0009(2) 0.0251(6) Uani 1 1 d
H14 H 0.0089(17) 0.626(5) 0.049(3) 0.025(12) Uiso 1 1 d
C15 C 0.16285(10) 0.2551(3) -0.01397(16) 0.0166(4) Uani 1 1 d
C16 C 0.14032(12) 0.1574(3) -0.06185(19) 0.0218(5) Uani 1 1 d
H16 H 0.1123(18) 0.164(5) -0.073(3) 0.026(12) Uiso 1 1 d
C17 C 0.16336(12) 0.0388(4) -0.0878(2) 0.0234(6) Uani 1 1 d
H17 H 0.1487(16) -0.027(5) -0.123(3) 0.020(10) Uiso 1 1 d
C18 C 0.20827(12) 0.0189(3) -0.06516(19) 0.0229(6) Uani 1 1 d
H18 H 0.2242(16) -0.063(5) -0.080(3) 0.026(12) Uiso 1 1 d
C19 C 0.23035(12) 0.1186(4) -0.01814(19) 0.0217(5) Uani 1 1 d
H19 H 0.2627(19) 0.104(6) -0.003(3) 0.036(14) Uiso 1 1 d
C20 C 0.20777(11) 0.2379(3) 0.00773(18) 0.0192(5) Uani 1 1 d
H20 H 0.2231(15) 0.305(5) 0.035(3) 0.018(10) Uiso 1 1 d
C21 C 0.26180(11) 0.5103(4) 0.2047(2) 0.0216(5) Uani 1 1 d
H211 H 0.2795(16) 0.580(5) 0.206(3) 0.020(11) Uiso 1 1 d
H212 H 0.2665(16) 0.461(5) 0.256(3) 0.026(12) Uiso 1 1 d
H213 H 0.268(2) 0.457(7) 0.159(4) 0.049(17) Uiso 1 1 d
C22 C 0.19338(13) 0.6458(3) 0.2907(2) 0.0229(6) Uani 1 1 d
H221 H 0.1636(17) 0.691(6) 0.280(3) 0.032(14) Uiso 1 1 d
H222 H 0.1958(17) 0.580(5) 0.339(3) 0.025(12) Uiso 1 1 d
H223 H 0.217(2) 0.727(6) 0.294(3) 0.039(15) Uiso 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'
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 S7 91.44(8)
C1 Pt1 Cl3 87.86(8)
S7 Pt1 Cl3 178.18(3)
C1 Pt1 Cl1 176.55(8)
S7 Pt1 Cl1 89.78(3)
Cl3 Pt1 Cl1 91.01(3)
N2 C1 N1 104.2(2)
N2 C1 Pt1 130.5(2)
N1 C1 Pt1 125.25(19)
C1 N1 C2 108.4(2)
C1 N1 C3 123.9(2)
C2 N1 C3 127.6(2)
N3 C2 N1 110.0(2)
N3 C2 C9 123.6(3)
N1 C2 C9 126.4(3)
C1 N2 N3 112.8(2)
C1 N2 C15 127.7(2)
N3 N2 C15 119.3(2)
C2 N3 N2 104.6(2)
C8 C3 C4 121.9(3)
C8 C3 N1 120.5(3)
C4 C3 N1 117.6(3)
C5 C4 C3 118.4(3)
C6 C5 C4 120.4(3)
C5 C6 C7 120.4(3)
O1 S7 C21 108.95(16)
O1 S7 C22 108.37(15)
C21 S7 C22 103.14(17)
O1 S7 Pt1 117.60(11)
C21 S7 Pt1 108.60(11)
C22 S7 Pt1 109.21(12)
C6 C7 C8 120.3(3)
C3 C8 C7 118.5(3)
C10 C9 C14 119.8(3)
C10 C9 C2 118.8(3)
C14 C9 C2 121.4(3)
C11 C10 C9 119.7(3)
C12 C11 C10 120.4(3)
C11 C12 C13 119.7(3)
C14 C13 C12 120.5(3)
C13 C14 C9 119.8(3)
C20 C15 C16 121.6(3)
C20 C15 N2 120.6(3)
C16 C15 N2 117.9(3)
C15 C16 C17 119.1(3)
C18 C17 C16 119.9(3)
C19 C18 C17 120.1(3)
C18 C19 C20 120.5(3)
C15 C20 C19 118.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C1 1.970(3)
Pt1 S7 2.2109(7)
Pt1 Cl3 2.3192(8)
Pt1 Cl1 2.3458(7)
C1 N2 1.340(3)
C1 N1 1.364(4)
N1 C2 1.388(4)
N1 C3 1.438(4)
O1 S7 1.473(2)
C2 N3 1.311(4)
C2 C9 1.464(4)
N2 N3 1.383(3)
N2 C15 1.432(4)
C3 C8 1.381(4)
C3 C4 1.395(4)
C4 C5 1.393(4)
C5 C6 1.381(5)
C6 C7 1.384(6)
S7 C21 1.778(3)
S7 C22 1.779(3)
C7 C8 1.398(5)
C9 C10 1.397(4)
C9 C14 1.399(4)
C10 C11 1.390(5)
C11 C12 1.387(6)
C12 C13 1.390(5)
C13 C14 1.385(5)
C15 C20 1.386(4)
C15 C16 1.391(4)
C16 C17 1.395(5)
C17 C18 1.394(5)
C18 C19 1.390(5)
C19 C20 1.392(4)
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
S7 Pt1 C1 N2 111.3(3)
Cl3 Pt1 C1 N2 -67.1(3)
Cl1 Pt1 C1 N2 -138.0(12)
S7 Pt1 C1 N1 -70.9(2)
Cl3 Pt1 C1 N1 110.8(3)
Cl1 Pt1 C1 N1 39.8(15)
N2 C1 N1 C2 -0.8(3)
Pt1 C1 N1 C2 -179.1(2)
N2 C1 N1 C3 176.9(3)
Pt1 C1 N1 C3 -1.4(4)
C1 N1 C2 N3 0.8(4)
C3 N1 C2 N3 -176.8(3)
C1 N1 C2 C9 -179.4(3)
C3 N1 C2 C9 3.0(5)
N1 C1 N2 N3 0.6(3)
Pt1 C1 N2 N3 178.8(2)
N1 C1 N2 C15 -173.8(3)
Pt1 C1 N2 C15 4.4(5)
N1 C2 N3 N2 -0.4(3)
C9 C2 N3 N2 179.8(3)
C1 N2 N3 C2 -0.1(4)
C15 N2 N3 C2 174.7(3)
C1 N1 C3 C8 121.8(3)
C2 N1 C3 C8 -60.9(4)
C1 N1 C3 C4 -56.6(4)
C2 N1 C3 C4 120.7(3)
C8 C3 C4 C5 0.1(5)
N1 C3 C4 C5 178.5(3)
C3 C4 C5 C6 1.6(5)
C4 C5 C6 C7 -1.9(5)
C1 Pt1 S7 O1 -0.74(14)
Cl3 Pt1 S7 O1 66.7(9)
Cl1 Pt1 S7 O1 -177.51(12)
C1 Pt1 S7 C21 -124.97(14)
Cl3 Pt1 S7 C21 -57.5(9)
Cl1 Pt1 S7 C21 58.26(12)
C1 Pt1 S7 C22 123.23(16)
Cl3 Pt1 S7 C22 -169.3(9)
Cl1 Pt1 S7 C22 -53.54(13)
C5 C6 C7 C8 0.4(6)
C4 C3 C8 C7 -1.5(5)
N1 C3 C8 C7 -179.9(3)
C6 C7 C8 C3 1.3(5)
N3 C2 C9 C10 -43.5(5)
N1 C2 C9 C10 136.7(3)
N3 C2 C9 C14 133.6(4)
N1 C2 C9 C14 -46.3(5)
C14 C9 C10 C11 0.1(5)
C2 C9 C10 C11 177.2(3)
C9 C10 C11 C12 -0.5(6)
C10 C11 C12 C13 0.5(7)
C11 C12 C13 C14 0.0(7)
C12 C13 C14 C9 -0.4(6)
C10 C9 C14 C13 0.4(6)
C2 C9 C14 C13 -176.6(4)
C1 N2 C15 C20 -51.9(4)
N3 N2 C15 C20 134.1(3)
C1 N2 C15 C16 128.9(3)
N3 N2 C15 C16 -45.2(4)
C20 C15 C16 C17 0.7(5)
N2 C15 C16 C17 180.0(3)
C15 C16 C17 C18 0.5(5)
C16 C17 C18 C19 -1.3(5)
C17 C18 C19 C20 0.9(5)
C16 C15 C20 C19 -1.1(5)
N2 C15 C20 C19 179.7(3)
C18 C19 C20 C15 0.3(5)
