#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303467.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_4303467
loop_
_publ_author_name
'Jun Ni'
'Yu-Hui Wu'
'Xu Zhang'
'Bin Li'
'Li-Yi Zhang'
'Zhong-Ning Chen'
_publ_section_title
;
Luminescence Vapochromism of a Platinum(II) Complex for Detection of Low
Molecular Weight Halohydrocarbon
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10202
_journal_page_last               10210
_journal_paper_doi               10.1021/ic9011982
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C39.5 H38 N2 Pt Si2'
_chemical_formula_weight         791.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   28.2278(5)
_cell_length_b                   28.2278(5)
_cell_length_c                   20.1537(6)
_cell_measurement_reflns_used    17009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      2.0209
_cell_volume                     16058.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Mercury 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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67017
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.942
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9156
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0460
_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)+(0.0710P)²+39.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                7490
_reflns_number_total             9156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9011982_si_001_4.cif
_cod_data_source_block           1.0.5Toluene
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C39.50 H38 N2 Pt Si2'
_cod_database_code               4303467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.429144(7) 0.029552(7) 0.046798(9) 0.04882(9) Uani 1 1 d . . .
Si1 Si 0.48778(9) -0.09602(9) -0.30764(9) 0.0837(6) Uani 1 1 d . . .
Si2 Si 0.35412(8) 0.01289(8) 0.44039(9) 0.0775(5) Uani 1 1 d . . .
N1 N 0.43574(15) -0.03570(15) 0.0001(2) 0.0522(9) Uani 1 1 d . . .
N2 N 0.41133(15) -0.01596(15) 0.1231(2) 0.0515(9) Uani 1 1 d . . .
C1 C 0.4655(6) -0.0454(6) -0.3508(7) 0.220(9) Uani 1 1 d . . .
H1A H 0.4316 -0.0443 -0.3464 0.330 Uiso 1 1 calc R . .
H1B H 0.4738 -0.0476 -0.3969 0.330 Uiso 1 1 calc R . .
H1C H 0.4791 -0.0172 -0.3322 0.330 Uiso 1 1 calc R . .
C2 C 0.5524(4) -0.1004(4) -0.3133(5) 0.117(3) Uani 1 1 d . . .
H2A H 0.5629 -0.1284 -0.2905 0.175 Uiso 1 1 calc R . .
H2B H 0.5666 -0.0730 -0.2933 0.175 Uiso 1 1 calc R . .
H2C H 0.5617 -0.1022 -0.3591 0.175 Uiso 1 1 calc R . .
C3 C 0.4618(6) -0.1498(6) -0.3417(6) 0.207(9) Uani 1 1 d . . .
H3A H 0.4279 -0.1479 -0.3391 0.310 Uiso 1 1 calc R . .
H3B H 0.4726 -0.1767 -0.3168 0.310 Uiso 1 1 calc R . .
H3C H 0.4712 -0.1533 -0.3873 0.310 Uiso 1 1 calc R . .
C4 C 0.4702(3) -0.0926(3) -0.2208(3) 0.092(2) Uani 1 1 d . . .
C5 C 0.4615(2) -0.0900(2) -0.1619(3) 0.0726(16) Uani 1 1 d . . .
C6 C 0.4481(2) -0.0422(2) -0.0628(3) 0.0569(12) Uani 1 1 d . . .
H6A H 0.4565 -0.0159 -0.0881 0.068 Uiso 1 1 calc R . .
C7 C 0.4492(2) -0.0865(2) -0.0924(3) 0.0656(14) Uani 1 1 d . . .
C8 C 0.4386(3) -0.1258(3) -0.0535(3) 0.0779(18) Uani 1 1 d . . .
H8A H 0.4403 -0.1562 -0.0712 0.093 Uiso 1 1 calc R . .
C9 C 0.4256(2) -0.1190(2) 0.0113(3) 0.0695(15) Uani 1 1 d . . .
H9A H 0.4179 -0.1449 0.0377 0.083 Uiso 1 1 calc R . .
C10 C 0.42397(19) -0.0738(2) 0.0376(3) 0.0543(12) Uani 1 1 d . . .
C11 C 0.41016(19) -0.06303(18) 0.1069(2) 0.0521(11) Uani 1 1 d . . .
C12 C 0.3968(2) -0.09681(19) 0.1524(3) 0.0622(13) Uani 1 1 d . . .
H12A H 0.3957 -0.1286 0.1403 0.075 Uiso 1 1 calc R . .
C13 C 0.3849(2) -0.0831(2) 0.2171(3) 0.0619(13) Uani 1 1 d . . .
H13A H 0.3758 -0.1055 0.2484 0.074 Uiso 1 1 calc R . .
C14 C 0.3869(2) -0.0352(2) 0.2337(3) 0.0585(12) Uani 1 1 d . . .
C15 C 0.4003(2) -0.00283(19) 0.1850(2) 0.0537(11) Uani 1 1 d . . .
H15A H 0.4017 0.0291 0.1959 0.064 Uiso 1 1 calc R . .
C16 C 0.3761(2) -0.0189(2) 0.2997(3) 0.0628(14) Uani 1 1 d . . .
C17 C 0.3673(2) -0.0058(2) 0.3547(3) 0.0700(15) Uani 1 1 d . . .
C18 C 0.4121(4) 0.0206(4) 0.4851(5) 0.123(3) Uani 1 1 d . . .
H18A H 0.4283 -0.0092 0.4872 0.184 Uiso 1 1 calc R . .
H18B H 0.4062 0.0319 0.5293 0.184 Uiso 1 1 calc R . .
H18C H 0.4313 0.0432 0.4618 0.184 Uiso 1 1 calc R . .
C19 C 0.3205(5) 0.0686(4) 0.4340(6) 0.140(4) Uani 1 1 d . . .
H19A H 0.2913 0.0630 0.4108 0.210 Uiso 1 1 calc R . .
H19B H 0.3389 0.0916 0.4102 0.210 Uiso 1 1 calc R . .
H19C H 0.3137 0.0804 0.4777 0.210 Uiso 1 1 calc R . .
C20 C 0.3202(4) -0.0354(4) 0.4806(5) 0.138(4) Uani 1 1 d . . .
H20A H 0.2906 -0.0398 0.4578 0.207 Uiso 1 1 calc R . .
H20B H 0.3142 -0.0273 0.5261 0.207 Uiso 1 1 calc R . .
H20C H 0.3382 -0.0643 0.4787 0.207 Uiso 1 1 calc R . .
C21 C 0.4471(2) 0.0662(2) -0.0311(3) 0.0582(12) Uani 1 1 d . . .
C22 C 0.4593(2) 0.0853(2) -0.0817(3) 0.0615(13) Uani 1 1 d . . .
C23 C 0.4744(2) 0.1066(2) -0.1430(3) 0.0645(14) Uani 1 1 d . . .
C24 C 0.4773(4) 0.0787(4) -0.2007(4) 0.100(3) Uani 1 1 d . . .
H24A H 0.4697 0.0466 -0.1991 0.120 Uiso 1 1 calc R . .
C25 C 0.4918(4) 0.0993(5) -0.2606(5) 0.124(4) Uani 1 1 d . . .
H25A H 0.4942 0.0809 -0.2988 0.149 Uiso 1 1 calc R . .
C26 C 0.5020(3) 0.1455(4) -0.2624(5) 0.108(3) Uani 1 1 d . . .
H26A H 0.5105 0.1591 -0.3027 0.130 Uiso 1 1 calc R . .
C27 C 0.5005(3) 0.1730(3) -0.2087(5) 0.098(3) Uani 1 1 d . . .
H27A H 0.5089 0.2048 -0.2115 0.118 Uiso 1 1 calc R . .
C28 C 0.4860(3) 0.1535(3) -0.1474(4) 0.085(2) Uani 1 1 d . . .
H28A H 0.4843 0.1727 -0.1099 0.102 Uiso 1 1 calc R . .
C29 C 0.41911(19) 0.08910(19) 0.0957(3) 0.0531(11) Uani 1 1 d . . .
C30 C 0.4121(2) 0.1251(2) 0.1244(3) 0.0616(13) Uani 1 1 d . . .
C31 C 0.4041(2) 0.16985(19) 0.1574(3) 0.0590(13) Uani 1 1 d . . .
C32 C 0.4413(3) 0.1986(3) 0.1770(4) 0.090(2) Uani 1 1 d . . .
H32A H 0.4723 0.1885 0.1699 0.108 Uiso 1 1 calc R . .
C33 C 0.4334(3) 0.2416(3) 0.2066(5) 0.105(3) Uani 1 1 d . . .
H33A H 0.4590 0.2596 0.2212 0.126 Uiso 1 1 calc R . .
C34 C 0.3889(3) 0.2581(3) 0.2147(4) 0.095(2) Uani 1 1 d . . .
H34A H 0.3840 0.2878 0.2335 0.114 Uiso 1 1 calc R . .
C35 C 0.3515(3) 0.2315(3) 0.1954(4) 0.094(2) Uani 1 1 d . . .
H35A H 0.3208 0.2429 0.2015 0.112 Uiso 1 1 calc R . .
C36 C 0.3585(2) 0.1878(2) 0.1667(3) 0.0733(16) Uani 1 1 d . . .
H36A H 0.3324 0.1699 0.1534 0.088 Uiso 1 1 calc R . .
C100 C 0.2131(6) 0.0698(9) 0.5580(12) 0.260(12) Uani 0.50 1 d PDU . .
C101 C 0.2081(6) 0.1067(6) 0.5131(15) 0.231(11) Uani 0.50 1 d PDU . .
H10D H 0.2164 0.1373 0.5255 0.277 Uiso 0.50 1 calc PR . .
C102 C 0.1907(6) 0.0981(9) 0.4499(14) 0.240(11) Uani 0.50 1 d PDU . .
H10E H 0.1872 0.1229 0.4200 0.288 Uiso 0.50 1 calc PR . .
C103 C 0.1785(6) 0.0524(11) 0.4314(13) 0.218(11) Uani 0.50 1 d PDU . .
H10F H 0.1671 0.0465 0.3890 0.262 Uiso 0.50 1 calc PR . .
C104 C 0.1834(5) 0.0155(8) 0.4763(16) 0.237(12) Uani 0.50 1 d PDU . .
H10G H 0.1751 -0.0152 0.4639 0.285 Uiso 0.50 1 calc PR . .
C105 C 0.2005(6) 0.0241(7) 0.5396(14) 0.221(10) Uani 0.50 1 d PDU . .
H10H H 0.2036 -0.0007 0.5697 0.265 Uiso 0.50 1 calc PR . .
C106 C 0.2328(10) 0.0794(15) 0.6285(13) 0.33(2) Uani 0.50 1 d PDU . .
H10A H 0.2341 0.0503 0.6529 0.502 Uiso 0.50 1 calc PR . .
H10B H 0.2123 0.1013 0.6511 0.502 Uiso 0.50 1 calc PR . .
H10C H 0.2640 0.0927 0.6252 0.502 Uiso 0.50 1 calc PR . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 '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
C21 Pt1 C29 89.2(2) . . ?
C21 Pt1 N2 173.7(2) . . ?
C29 Pt1 N2 97.10(19) . . ?
C21 Pt1 N1 94.8(2) . . ?
C29 Pt1 N1 175.46(19) . . ?
N2 Pt1 N1 78.90(16) . . ?
C1 Si1 C3 110.0(9) . . ?
C1 Si1 C4 109.2(5) . . ?
C3 Si1 C4 107.3(5) . . ?
C1 Si1 C2 112.0(7) . . ?
C3 Si1 C2 108.7(7) . . ?
C4 Si1 C2 109.6(4) . . ?
C19 Si2 C17 106.5(4) . . ?
C19 Si2 C20 113.1(6) . . ?
C17 Si2 C20 107.6(4) . . ?
C19 Si2 C18 112.5(6) . . ?
C17 Si2 C18 107.8(4) . . ?
C20 Si2 C18 109.0(6) . . ?
C6 N1 C10 119.2(5) . . ?
C6 N1 Pt1 125.4(4) . . ?
C10 N1 Pt1 115.4(3) . . ?
C15 N2 C11 119.0(4) . . ?
C15 N2 Pt1 125.3(4) . . ?
C11 N2 Pt1 115.7(3) . . ?
C5 C4 Si1 175.8(8) . . ?
C4 C5 C7 177.7(8) . . ?
N1 C6 C7 122.8(5) . . ?
C6 C7 C8 118.2(5) . . ?
C6 C7 C5 118.9(6) . . ?
C8 C7 C5 123.0(6) . . ?
C9 C8 C7 118.9(6) . . ?
C8 C9 C10 120.3(6) . . ?
N1 C10 C9 120.6(5) . . ?
N1 C10 C11 115.3(5) . . ?
C9 C10 C11 124.1(5) . . ?
N2 C11 C12 121.4(5) . . ?
N2 C11 C10 114.7(4) . . ?
C12 C11 C10 123.9(5) . . ?
C11 C12 C13 119.6(5) . . ?
C14 C13 C12 118.9(5) . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 C16 120.0(5) . . ?
C13 C14 C16 121.5(5) . . ?
N2 C15 C14 122.6(5) . . ?
C17 C16 C14 179.3(8) . . ?
C16 C17 Si2 178.6(6) . . ?
C22 C21 Pt1 174.4(5) . . ?
C21 C22 C23 178.2(7) . . ?
C28 C23 C24 118.4(7) . . ?
C28 C23 C22 122.1(6) . . ?
C24 C23 C22 119.4(6) . . ?
C25 C24 C23 119.8(9) . . ?
C26 C25 C24 119.4(10) . . ?
C27 C26 C25 122.7(9) . . ?
C26 C27 C28 119.5(8) . . ?
C23 C28 C27 120.1(8) . . ?
C30 C29 Pt1 178.5(5) . . ?
C29 C30 C31 178.0(6) . . ?
C32 C31 C36 116.7(6) . . ?
C32 C31 C30 121.6(6) . . ?
C36 C31 C30 121.6(6) . . ?
C33 C32 C31 121.2(7) . . ?
C34 C33 C32 120.7(7) . . ?
C33 C34 C35 120.0(7) . . ?
C34 C35 C36 120.4(8) . . ?
C35 C36 C31 120.9(7) . . ?
C101 C100 C105 119.9(6) . . ?
C101 C100 C106 120.2(7) . . ?
C105 C100 C106 120.0(7) . . ?
C100 C101 C102 120.3(6) . . ?
C103 C102 C101 119.8(6) . . ?
C102 C103 C104 120.0(6) . . ?
C105 C104 C103 120.1(6) . . ?
C104 C105 C100 119.9(6) . . ?
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 C21 1.948(6) . ?
Pt1 C29 1.969(5) . ?
Pt1 N2 2.066(4) . ?
Pt1 N1 2.077(4) . ?
Si1 C1 1.786(13) . ?
Si1 C3 1.822(12) . ?
Si1 C4 1.822(7) . ?
Si1 C2 1.833(10) . ?
Si2 C19 1.843(11) . ?
Si2 C17 1.844(6) . ?
Si2 C20 1.853(10) . ?
Si2 C18 1.882(11) . ?
N1 C6 1.328(7) . ?
N1 C10 1.357(7) . ?
N2 C15 1.338(6) . ?
N2 C11 1.368(7) . ?
C4 C5 1.213(9) . ?
C5 C7 1.446(8) . ?
C6 C7 1.386(8) . ?
C7 C8 1.391(10) . ?
C8 C9 1.370(9) . ?
C9 C10 1.383(8) . ?
C10 C11 1.482(7) . ?
C11 C12 1.376(7) . ?
C12 C13 1.400(8) . ?
C13 C14 1.395(8) . ?
C14 C15 1.394(7) . ?
C14 C16 1.440(8) . ?
C16 C17 1.193(8) . ?
C21 C22 1.204(8) . ?
C22 C23 1.439(8) . ?
C23 C28 1.366(10) . ?
C23 C24 1.408(10) . ?
C24 C25 1.400(11) . ?
C25 C26 1.338(15) . ?
C26 C27 1.332(13) . ?
C27 C28 1.413(11) . ?
C29 C30 1.187(8) . ?
C30 C31 1.444(8) . ?
C31 C32 1.386(9) . ?
C31 C36 1.396(9) . ?
C32 C33 1.371(11) . ?
C33 C34 1.349(12) . ?
C34 C35 1.354(12) . ?
C35 C36 1.377(10) . ?
C100 C101 1.386(5) . ?
C100 C105 1.387(5) . ?
C100 C106 1.550(10) . ?
C101 C102 1.387(5) . ?
C102 C103 1.385(5) . ?
C103 C104 1.388(5) . ?
C104 C105 1.386(5) . ?
