#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:59:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179520 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/17/4341756.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_4341756
loop_
_publ_author_name
'Yang, Xiaolong'
'Xu, Xianbin'
'Zhao, Jiang'
'Dang, Jing-Shuang'
'Huang, Zuan'
'Yan, Xiaogang'
'Zhou, Guijiang'
'Wang, Dongdong'
_publ_section_title
;
 Phosphorescent Platinum(II) Complexes Bearing 2-Vinylpyridine-type
 Ligands: Synthesis, Electrochemical and Photophysical Properties, and
 Tuning of Electrophosphorescent Behavior by Main-Group Moieties.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141204103846004
_journal_paper_doi               10.1021/ic502122t
_journal_year                    2014
_chemical_formula_sum            'C24 H21 N O4 Pt S'
_chemical_formula_weight         614.57
_chemical_name_systematic
; 
 ? 
;
_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                   8.5632(6)
_cell_length_b                   10.5141(8)
_cell_length_c                   25.0136(18)
_cell_measurement_temperature    296(2)
_cell_volume                     2252.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'φ and 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13602
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    6.353
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                3785
_reflns_number_total             5409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502122t_si_002.cif
_cod_data_source_block           Pt-PVSO2
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4341756
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
Pt1 Pt 0.32848(6) 0.04921(5) 0.036690(19) 0.04626(17) Uani 1 1 d .
C6 C 0.043(2) 0.1639(15) 0.0097(6) 0.061(4) Uani 1 1 d .
H6A H -0.0436 0.1897 -0.0098 0.073 Uiso 1 1 calc R
O1 O 0.5151(11) 0.0423(11) 0.0892(4) 0.061(2) Uani 1 1 d .
N1 N 0.2080(13) 0.1651(11) 0.0836(4) 0.052(3) Uani 1 1 d .
C7 C 0.1441(15) 0.0773(13) -0.0094(5) 0.049(3) Uani 1 1 d .
C5 C 0.0772(18) 0.2154(14) 0.0625(6) 0.053(4) Uani 1 1 d .
O2 O 0.4436(12) -0.0602(12) -0.0162(4) 0.067(3) Uani 1 1 d .
C12 C 0.102(2) -0.1716(15) -0.1149(6) 0.064(4) Uani 1 1 d .
H12A H 0.1038 -0.2599 -0.1171 0.077 Uiso 1 1 calc R
C11 C 0.0649(16) -0.1007(14) -0.1595(6) 0.049(3) Uani 1 1 d .
C10 C 0.0512(16) 0.0274(15) -0.1555(6) 0.057(4) Uani 1 1 d .
H10A H 0.0231 0.0753 -0.1852 0.068 Uiso 1 1 calc R
C8 C 0.1179(15) 0.0181(14) -0.0623(6) 0.049(4) Uani 1 1 d .
C9 C 0.0794(16) 0.0871(12) -0.1067(6) 0.049(3) Uani 1 1 d .
H9A H 0.0719 0.1752 -0.1042 0.059 Uiso 1 1 calc R
C13 C 0.135(2) -0.1135(14) -0.0672(6) 0.061(4) Uani 1 1 d .
H13A H 0.1699 -0.1615 -0.0383 0.074 Uiso 1 1 calc R
S1 S 0.0234(4) -0.1797(4) -0.22025(14) 0.0527(9) Uani 1 1 d .
C4 C -0.008(2) 0.3035(14) 0.0903(6) 0.068(4) Uani 1 1 d .
H4A H -0.0956 0.3400 0.0747 0.081 Uiso 1 1 calc R
C3 C 0.035(2) 0.3386(17) 0.1412(6) 0.071(5) Uani 1 1 d .
H3A H -0.0230 0.3980 0.1601 0.086 Uiso 1 1 calc R
C22 C 0.6889(17) -0.0537(15) 0.0279(7) 0.069(4) Uani 1 1 d .
H22A H 0.7936 -0.0739 0.0228 0.083 Uiso 1 1 calc R
C21 C 0.6491(18) 0.0030(14) 0.0762(7) 0.059(4) Uani 1 1 d .
C23 C 0.5861(18) -0.0835(16) -0.0139(7) 0.063(4) Uani 1 1 d .
C2 C 0.165(2) 0.2851(16) 0.1635(7) 0.073(4) Uani 1 1 d .
H2A H 0.1936 0.3055 0.1983 0.087 Uiso 1 1 calc R
C24 C 0.651(3) -0.157(2) -0.0623(7) 0.106(8) Uani 1 1 d .
H24A H 0.5688 -0.1706 -0.0878 0.159 Uiso 1 1 calc R
H24B H 0.6918 -0.2371 -0.0507 0.159 Uiso 1 1 calc R
H24C H 0.7329 -0.1080 -0.0787 0.159 Uiso 1 1 calc R
C20 C 0.7708(19) 0.0188(19) 0.1191(7) 0.080(5) Uani 1 1 d .
H20A H 0.7248 0.0593 0.1497 0.121 Uiso 1 1 calc R
H20B H 0.8547 0.0704 0.1058 0.121 Uiso 1 1 calc R
H20C H 0.8104 -0.0631 0.1292 0.121 Uiso 1 1 calc R
C1 C 0.256(2) 0.1991(16) 0.1337(6) 0.069(5) Uani 1 1 d .
H1A H 0.3470 0.1655 0.1480 0.083 Uiso 1 1 calc R
C14 C -0.1752(18) -0.2201(13) -0.2143(5) 0.050(3) Uani 1 1 d .
O3 O 0.1102(12) -0.2960(10) -0.2221(5) 0.066(3) Uani 1 1 d .
O4 O 0.0379(14) -0.0918(10) -0.2635(4) 0.074(3) Uani 1 1 d .
C19 C -0.2181(17) -0.3350(15) -0.1939(7) 0.060(4) Uani 1 1 d .
H19A H -0.1419 -0.3936 -0.1842 0.072 Uiso 1 1 calc R
C15 C -0.286(2) -0.1356(17) -0.2313(6) 0.067(4) Uani 1 1 d .
H15A H -0.2561 -0.0592 -0.2471 0.080 Uiso 1 1 calc R
C18 C -0.3745(19) -0.3653(19) -0.1875(8) 0.075(5) Uani 1 1 d .
H18A H -0.4046 -0.4421 -0.1722 0.090 Uiso 1 1 calc R
C16 C -0.445(2) -0.166(2) -0.2245(8) 0.086(6) Uani 1 1 d .
H16A H -0.5215 -0.1072 -0.2339 0.103 Uiso 1 1 calc R
C17 C -0.485(2) -0.277(2) -0.2047(7) 0.075(5) Uani 1 1 d .
H17A H -0.5905 -0.2981 -0.2022 0.090 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'
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
C7 Pt1 N1 80.6(5)
C7 Pt1 O2 95.4(5)
N1 Pt1 O2 175.2(4)
C7 Pt1 O1 172.6(5)
N1 Pt1 O1 92.7(4)
O2 Pt1 O1 91.1(4)
C7 C6 C5 116.5(14)
C21 O1 Pt1 123.4(10)
C5 N1 C1 120.4(14)
C5 N1 Pt1 116.2(9)
C1 N1 Pt1 123.3(11)
C6 C7 C8 120.4(12)
C6 C7 Pt1 114.1(10)
C8 C7 Pt1 125.4(10)
N1 C5 C4 120.5(14)
N1 C5 C6 112.1(14)
C4 C5 C6 127.4(15)
C23 O2 Pt1 124.2(11)
C13 C12 C11 120.8(14)
C10 C11 C12 119.8(15)
C10 C11 S1 120.8(12)
C12 C11 S1 119.2(11)
C11 C10 C9 119.8(14)
C9 C8 C13 118.8(14)
C9 C8 C7 122.6(13)
C13 C8 C7 118.6(14)
C8 C9 C10 120.9(12)
C12 C13 C8 119.6(14)
O4 S1 O3 118.9(7)
O4 S1 C14 107.7(7)
O3 S1 C14 107.4(7)
O4 S1 C11 109.3(7)
O3 S1 C11 109.0(7)
C14 S1 C11 103.6(6)
C5 C4 C3 120.7(16)
C2 C3 C4 119.1(16)
C21 C22 C23 126.2(14)
O1 C21 C22 125.9(14)
O1 C21 C20 114.2(15)
C22 C21 C20 119.8(15)
O2 C23 C22 127.2(15)
O2 C23 C24 114.6(16)
C22 C23 C24 118.2(15)
C3 C2 C1 119.9(15)
N1 C1 C2 119.4(16)
C19 C14 C15 120.5(15)
C19 C14 S1 120.4(11)
C15 C14 S1 119.1(11)
C14 C19 C18 120.5(16)
C14 C15 C16 119.0(18)
C19 C18 C17 118.1(18)
C17 C16 C15 119.8(19)
C16 C17 C18 121.9(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C7 1.977(13)
Pt1 N1 1.981(12)
Pt1 O2 2.012(11)
Pt1 O1 2.070(9)
C6 C7 1.34(2)
C6 C5 1.456(19)
O1 C21 1.262(18)
N1 C5 1.347(18)
N1 C1 1.366(18)
C7 C8 1.48(2)
C5 C4 1.37(2)
O2 C23 1.246(17)
C12 C13 1.37(2)
C12 C11 1.38(2)
C11 C10 1.36(2)
C11 S1 1.768(14)
C10 C9 1.39(2)
C8 C9 1.366(19)
C8 C13 1.397(19)
S1 O4 1.429(11)
S1 O3 1.431(11)
S1 C14 1.760(16)
C4 C3 1.37(2)
C3 C2 1.36(2)
C22 C21 1.39(2)
C22 C23 1.40(2)
C21 C20 1.50(2)
C23 C24 1.54(2)
C2 C1 1.40(2)
C14 C19 1.36(2)
C14 C15 1.36(2)
C19 C18 1.39(2)
C15 C16 1.41(3)
C18 C17 1.39(2)
C16 C17 1.32(3)
