#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:10:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179365 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/62/4326281.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_4326281
loop_
_publ_author_name
'Jun Ni'
'Xu Zhang'
'Nan Qiu'
'Yu-Hui Wu'
'Li-Yi Zhang'
'Jing Zhang'
'Zhong-Ning Chen'
_publ_section_title
;
 Mechanochromic Luminescence Switch of Platinum(II) Complexes with
 5-Trimethylsilylethynyl-2,2'-bipyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9090
_journal_page_last               9096
_journal_paper_doi               10.1021/ic2012777
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C32 H27 Cl3 N2 Pt Si'
_chemical_formula_weight         769.09
_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                 95.463(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.168(3)
_cell_length_b                   22.491(8)
_cell_length_c                   19.119(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3068(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18241
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    4.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4320
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.271
_refine_diff_density_min         -3.728
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0764
_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)+(0.1023P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                3707
_reflns_number_total             5240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012777_si_002_2.cif
_cod_data_source_block           complex_1_CHCl3
_cod_original_cell_volume        3068.2(18)
_cod_database_code               4326281
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 0.27952(6) 0.530046(19) 0.57250(2) 0.02076(19) Uani 1 1 d .
Si1 Si -0.0082(6) 0.56530(17) 0.14664(17) 0.0336(9) Uani 1 1 d .
N1 N 0.3680(14) 0.4452(4) 0.6034(5) 0.0237(13) Uani 1 1 d U
N2 N 0.2429(13) 0.4852(4) 0.4776(5) 0.0229(13) Uani 1 1 d U
C1 C 0.4313(17) 0.4290(5) 0.6688(6) 0.0254(14) Uani 1 1 d U
H1A H 0.4347 0.4572 0.7045 0.030 Uiso 1 1 calc R
C2 C 0.4914(18) 0.3723(5) 0.6849(6) 0.0266(15) Uani 1 1 d U
H2A H 0.5335 0.3621 0.7308 0.032 Uiso 1 1 calc R
C3 C 0.4886(17) 0.3300(5) 0.6314(6) 0.0263(15) Uani 1 1 d U
H3A H 0.5278 0.2913 0.6414 0.032 Uiso 1 1 calc R
C4 C 0.4268(17) 0.3461(5) 0.5631(6) 0.0252(14) Uani 1 1 d U
H4A H 0.4292 0.3195 0.5260 0.030 Uiso 1 1 calc R
C5 C 0.3599(16) 0.4048(5) 0.5526(6) 0.0228(12) Uani 1 1 d U
C6 C 0.2874(17) 0.4267(5) 0.4798(6) 0.0230(12) Uani 1 1 d U
C7 C 0.2644(16) 0.3913(6) 0.4216(5) 0.0240(14) Uani 1 1 d U
H7A H 0.2899 0.3509 0.4254 0.029 Uiso 1 1 calc R
C8 C 0.2027(16) 0.4157(5) 0.3565(6) 0.0244(14) Uani 1 1 d U
H8A H 0.1890 0.3923 0.3163 0.029 Uiso 1 1 calc R
C9 C 0.1619(17) 0.4767(5) 0.3536(6) 0.0244(13) Uani 1 1 d U
C10 C 0.1847(16) 0.5101(6) 0.4164(6) 0.0235(14) Uani 1 1 d U
H10A H 0.1581 0.5505 0.4149 0.028 Uiso 1 1 calc R
C11 C 0.0952(16) 0.5078(5) 0.2886(5) 0.0242(15) Uani 1 1 d DU
C12 C 0.0618(17) 0.5306(5) 0.2321(5) 0.0251(18) Uani 1 1 d DU
C13 C -0.168(3) 0.6257(8) 0.1598(10) 0.078(6) Uani 1 1 d .
H13A H -0.2065 0.6440 0.1155 0.116 Uiso 1 1 calc R
H13B H -0.1061 0.6545 0.1909 0.116 Uiso 1 1 calc R
H13C H -0.2758 0.6105 0.1800 0.116 Uiso 1 1 calc R
C14 C 0.203(2) 0.5950(6) 0.1112(7) 0.039(3) Uani 1 1 d .
H14A H 0.1692 0.6130 0.0663 0.059 Uiso 1 1 calc R
H14B H 0.2903 0.5632 0.1059 0.059 Uiso 1 1 calc R
H14C H 0.2606 0.6242 0.1429 0.059 Uiso 1 1 calc R
C15 C -0.117(3) 0.5064(9) 0.0878(7) 0.070(6) Uani 1 1 d .
H15A H -0.1553 0.5232 0.0425 0.105 Uiso 1 1 calc R
H15B H -0.2242 0.4903 0.1077 0.105 Uiso 1 1 calc R
H15C H -0.0274 0.4753 0.0828 0.105 Uiso 1 1 calc R
C16 C 0.3218(19) 0.5643(5) 0.6667(6) 0.029(3) Uani 1 1 d .
C17 C 0.3597(18) 0.5802(5) 0.7260(6) 0.027(3) Uani 1 1 d .
C18 C 0.3989(17) 0.5934(5) 0.8006(5) 0.024(3) Uani 1 1 d .
C19 C 0.5443(18) 0.5637(6) 0.8402(6) 0.031(3) Uani 1 1 d .
H19A H 0.6177 0.5368 0.8179 0.037 Uiso 1 1 calc R
C20 C 0.582(2) 0.5732(6) 0.9113(6) 0.037(3) Uani 1 1 d .
H20A H 0.6787 0.5526 0.9363 0.045 Uiso 1 1 calc R
C21 C 0.475(2) 0.6136(6) 0.9461(7) 0.038(3) Uani 1 1 d .
H21A H 0.4995 0.6201 0.9941 0.045 Uiso 1 1 calc R
C22 C 0.331(2) 0.6436(6) 0.9078(7) 0.043(4) Uani 1 1 d .
H22A H 0.2584 0.6705 0.9302 0.052 Uiso 1 1 calc R
C23 C 0.294(2) 0.6340(5) 0.8354(6) 0.033(3) Uani 1 1 d .
H23A H 0.1987 0.6551 0.8102 0.039 Uiso 1 1 calc R
C24 C 0.1888(16) 0.6068(5) 0.5323(5) 0.018(2) Uani 1 1 d .
C25 C 0.1295(18) 0.6498(6) 0.5019(6) 0.027(3) Uani 1 1 d .
C26 C 0.0400(17) 0.6994(5) 0.4631(6) 0.028(3) Uani 1 1 d .
C27 C -0.0401(19) 0.7462(5) 0.4940(6) 0.030(3) Uani 1 1 d .
H27A H -0.0308 0.7470 0.5428 0.035 Uiso 1 1 calc R
C28 C -0.134(2) 0.7923(6) 0.4590(7) 0.040(3) Uani 1 1 d .
H28A H -0.1852 0.8233 0.4829 0.048 Uiso 1 1 calc R
C29 C -0.147(2) 0.7901(6) 0.3838(8) 0.043(4) Uani 1 1 d .
H29A H -0.2111 0.8197 0.3573 0.052 Uiso 1 1 calc R
C30 C -0.0650(19) 0.7440(6) 0.3514(7) 0.038(3) Uani 1 1 d .
H30A H -0.0712 0.7433 0.3026 0.046 Uiso 1 1 calc R
C31 C 0.0264(19) 0.6986(6) 0.3888(6) 0.032(3) Uani 1 1 d .
H31A H 0.0792 0.6676 0.3653 0.038 Uiso 1 1 calc R
Cl2 Cl 0.5569(5) 0.23957(14) 0.42426(16) 0.0373(8) Uani 1 1 d .
Cl1 Cl 0.4118(6) 0.27856(16) 0.28551(18) 0.0470(9) Uani 1 1 d .
Cl3 Cl 0.8072(6) 0.25591(17) 0.31574(18) 0.0517(10) Uani 1 1 d .
C01 C 0.6016(19) 0.2823(5) 0.3513(6) 0.028(3) Uani 1 1 d .
H01A H 0.6208 0.3238 0.3659 0.034 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'
Si Si 0.0817 0.0704 '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
C16 Pt1 C24 91.8(5)
C16 Pt1 N2 173.9(4)
C24 Pt1 N2 94.3(4)
C16 Pt1 N1 94.8(4)
C24 Pt1 N1 173.5(4)
N2 Pt1 N1 79.2(4)
C13 Si1 C12 108.5(7)
C13 Si1 C14 109.4(8)
C12 Si1 C14 108.5(6)
C13 Si1 C15 112.6(10)
C12 Si1 C15 107.4(7)
C14 Si1 C15 110.3(7)
C5 N1 C1 118.9(10)
C5 N1 Pt1 115.5(7)
C1 N1 Pt1 125.6(8)
C10 N2 C6 119.4(10)
C10 N2 Pt1 124.8(8)
C6 N2 Pt1 115.8(7)
N1 C1 C2 122.2(11)
C1 C2 C3 119.1(11)
C4 C3 C2 119.5(11)
C3 C4 C5 116.9(11)
N1 C5 C4 123.1(10)
N1 C5 C6 115.8(10)
C4 C5 C6 120.9(10)
N2 C6 C7 122.0(10)
N2 C6 C5 113.7(9)
C7 C6 C5 124.2(10)
C6 C7 C8 120.2(11)
C7 C8 C9 117.9(11)
C8 C9 C10 118.6(10)
C8 C9 C11 123.3(10)
C10 C9 C11 118.1(10)
N2 C10 C9 121.8(11)
C12 C11 C9 171.4(13)
C11 C12 Si1 175.7(11)
C17 C16 Pt1 173.1(11)
C16 C17 C18 173.8(13)
C23 C18 C19 117.6(10)
C23 C18 C17 122.7(11)
C19 C18 C17 119.8(11)
C20 C19 C18 121.6(12)
C19 C20 C21 120.5(12)
C22 C21 C20 118.6(12)
C21 C22 C23 120.7(13)
C18 C23 C22 121.0(12)
C25 C24 Pt1 173.2(10)
C24 C25 C26 174.5(13)
C27 C26 C31 116.9(11)
C27 C26 C25 123.8(11)
C31 C26 C25 119.2(11)
C26 C27 C28 125.4(12)
C27 C28 C29 116.6(13)
C30 C29 C28 119.1(13)
C29 C30 C31 122.1(13)
C30 C31 C26 119.8(12)
Cl2 C01 Cl1 110.8(7)
Cl2 C01 Cl3 110.0(7)
Cl1 C01 Cl3 108.7(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C16 1.956(12)
Pt1 C24 1.975(11)
Pt1 N2 2.071(9)
Pt1 N1 2.078(9)
Si1 C13 1.809(17)
Si1 C12 1.836(9)
Si1 C14 1.843(14)
Si1 C15 1.861(15)
N1 C5 1.327(15)
N1 C1 1.339(14)
N2 C10 1.327(14)
N2 C6 1.354(14)
C1 C2 1.373(16)
C2 C3 1.396(17)
C3 C4 1.385(15)
C4 C5 1.413(16)
C5 C6 1.521(15)
C6 C7 1.366(15)
C7 C8 1.392(15)
C8 C9 1.404(16)
C9 C10 1.412(16)
C9 C11 1.465(14)
C11 C12 1.200(9)
C16 C17 1.195(16)
C17 C18 1.458(14)
C18 C23 1.389(17)
C18 C19 1.398(17)
C19 C20 1.377(17)
C20 C21 1.398(19)
C21 C22 1.380(19)
C22 C23 1.401(17)
C24 C25 1.185(15)
C25 C26 1.454(17)
C26 C27 1.361(17)
C26 C31 1.414(16)
C27 C28 1.373(18)
C28 C29 1.432(19)
C29 C30 1.37(2)
C30 C31 1.375(18)
Cl2 C01 1.748(12)
Cl1 C01 1.765(12)
Cl3 C01 1.782(14)
