#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:05:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012120.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_7012120
loop_
_publ_author_name
'Wong, Wai-Yeung'
'Wong, Chun-Kin'
'Lu, Guo-Liang'
'Cheah, Kok-Wai'
'Shi, Jian-Xin'
'Lin, Zhenyang'
_publ_section_title
;
 Synthesis, structures and optical spectroscopy of photoluminescent
 platinum-linked poly(silylacetylenes)
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4587
_journal_paper_doi               10.1039/b207575j
_journal_year                    2002
_chemical_formula_sum            'C34 H46 P2 Pt Si'
_chemical_formula_weight         739.83
_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                 92.5910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0760(7)
_cell_length_b                   15.3158(9)
_cell_length_c                   18.5935(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3435.4(3)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19872
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.647
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.647
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0286
_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)+(0.0744P)²+0.0000P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5328
_reflns_number_total             7710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207575j.txt
_cod_data_source_block           wy0606wm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               7012120
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3831(3) 0.7881(3) 0.1696(2) 0.0442(10) Uani 1 1 d . . .
C2 C 0.3467(4) 0.7074(3) 0.1939(2) 0.0527(11) Uani 1 1 d . . .
H2A H 0.3786 0.6568 0.1765 0.063 Uiso 1 1 calc R . .
C3 C 0.2636(4) 0.7003(3) 0.2436(3) 0.0618(14) Uani 1 1 d . . .
H3A H 0.2411 0.6455 0.2588 0.074 Uiso 1 1 calc R . .
C4 C 0.2154(4) 0.7737(4) 0.2698(3) 0.0653(15) Uani 1 1 d . . .
H4A H 0.1610 0.7691 0.3034 0.078 Uiso 1 1 calc R . .
C5 C 0.2479(4) 0.8541(4) 0.2463(2) 0.0634(14) Uani 1 1 d . . .
H5A H 0.2153 0.9043 0.2639 0.076 Uiso 1 1 calc R . .
C6 C 0.3299(4) 0.8607(3) 0.1960(2) 0.0524(11) Uani 1 1 d . . .
H6A H 0.3495 0.9158 0.1796 0.063 Uiso 1 1 calc R . .
C7 C 0.2879(4) 0.8719(3) 0.0093(2) 0.0556(11) Uani 1 1 d . . .
H7A H 0.2456 0.8559 0.0504 0.067 Uiso 1 1 calc R . .
H7B H 0.3183 0.9297 0.0186 0.067 Uiso 1 1 calc R . .
C8 C 0.2086(4) 0.8772(4) -0.0569(3) 0.0781(15) Uani 1 1 d . . .
H8A H 0.1517 0.9193 -0.0486 0.117 Uiso 1 1 calc R . .
H8B H 0.1754 0.8210 -0.0658 0.117 Uiso 1 1 calc R . .
H8C H 0.2488 0.8945 -0.0979 0.117 Uiso 1 1 calc R . .
C9 C 0.3371(5) 0.6902(3) -0.0161(3) 0.0756(16) Uani 1 1 d . . .
H9A H 0.2842 0.6783 0.0204 0.091 Uiso 1 1 calc R . .
H9B H 0.2963 0.6941 -0.0621 0.091 Uiso 1 1 calc R . .
C10 C 0.4171(6) 0.6148(4) -0.0185(4) 0.110(2) Uani 1 1 d . . .
H10A H 0.3769 0.5620 -0.0293 0.164 Uiso 1 1 calc R . .
H10B H 0.4563 0.6091 0.0273 0.164 Uiso 1 1 calc R . .
H10C H 0.4691 0.6253 -0.0551 0.164 Uiso 1 1 calc R . .
C11 C 0.4690(4) 0.8238(4) -0.0797(2) 0.0578(12) Uani 1 1 d . . .
H11A H 0.5277 0.7822 -0.0878 0.069 Uiso 1 1 calc R . .
H11B H 0.4148 0.8189 -0.1196 0.069 Uiso 1 1 calc R . .
C12 C 0.5176(5) 0.9157(4) -0.0790(3) 0.0782(16) Uani 1 1 d . . .
H12A H 0.5505 0.9270 -0.1241 0.117 Uiso 1 1 calc R . .
H12B H 0.5731 0.9206 -0.0406 0.117 Uiso 1 1 calc R . .
H12C H 0.4598 0.9574 -0.0719 0.117 Uiso 1 1 calc R . .
C13 C 0.7735(4) 0.8276(4) 0.2002(3) 0.0750(15) Uani 1 1 d . . .
H13A H 0.8086 0.8300 0.2482 0.090 Uiso 1 1 calc R . .
H13B H 0.8146 0.7861 0.1725 0.090 Uiso 1 1 calc R . .
C14 C 0.7823(6) 0.9168(4) 0.1658(4) 0.105(2) Uani 1 1 d . . .
H14A H 0.8589 0.9335 0.1650 0.158 Uiso 1 1 calc R . .
H14B H 0.7427 0.9587 0.1931 0.158 Uiso 1 1 calc R . .
H14C H 0.7510 0.9147 0.1175 0.158 Uiso 1 1 calc R . .
C15 C 0.6505(5) 0.6758(4) 0.2405(3) 0.0833(18) Uani 1 1 d . . .
H15A H 0.7053 0.6761 0.2803 0.100 Uiso 1 1 calc R . .
H15B H 0.5810 0.6557 0.2589 0.100 Uiso 1 1 calc R . .
C16 C 0.6868(6) 0.6122(4) 0.1840(4) 0.117(3) Uani 1 1 d . . .
H16A H 0.6945 0.5550 0.2048 0.175 Uiso 1 1 calc R . .
H16B H 0.7566 0.6305 0.1665 0.175 Uiso 1 1 calc R . .
H16C H 0.6322 0.6105 0.1448 0.175 Uiso 1 1 calc R . .
C17 C 0.5818(5) 0.8423(4) 0.2870(3) 0.0733(15) Uani 1 1 d . . .
H17A H 0.5100 0.8180 0.2973 0.088 Uiso 1 1 calc R . .
H17B H 0.6321 0.8289 0.3277 0.088 Uiso 1 1 calc R . .
C18 C 0.5704(6) 0.9402(4) 0.2816(3) 0.096(2) Uani 1 1 d . . .
H18A H 0.5434 0.9627 0.3258 0.144 Uiso 1 1 calc R . .
H18B H 0.5191 0.9547 0.2425 0.144 Uiso 1 1 calc R . .
H18C H 0.6414 0.9656 0.2733 0.144 Uiso 1 1 calc R . .
C19 C 0.6532(4) 0.7775(3) 0.0459(2) 0.0506(11) Uani 1 1 d . . .
C20 C 0.7380(4) 0.7630(3) 0.0150(2) 0.0524(11) Uani 1 1 d . . .
C21 C 0.9786(4) 0.7626(3) 0.0549(3) 0.0506(11) Uani 1 1 d . . .
C22 C 1.0468(5) 0.7713(3) 0.1019(3) 0.0673(14) Uani 1 1 d . . .
H22 H 1.1004 0.7781 0.1390 0.081 Uiso 1 1 calc R . .
C23 C 0.9020(3) 0.8318(3) -0.0887(2) 0.0458(10) Uani 1 1 d . . .
C24 C 0.8845(5) 0.9189(3) -0.0758(3) 0.0771(16) Uani 1 1 d . . .
H24A H 0.8560 0.9354 -0.0322 0.093 Uiso 1 1 calc R . .
C25 C 0.9079(6) 0.9830(4) -0.1254(4) 0.097(2) Uani 1 1 d . . .
H25A H 0.8967 1.0416 -0.1149 0.116 Uiso 1 1 calc R . .
C26 C 0.9477(4) 0.9589(4) -0.1901(3) 0.0775(16) Uani 1 1 d . . .
H26A H 0.9634 1.0015 -0.2238 0.093 Uiso 1 1 calc R . .
C27 C 0.9646(4) 0.8732(4) -0.2059(3) 0.0705(14) Uani 1 1 d . . .
H27A H 0.9914 0.8571 -0.2501 0.085 Uiso 1 1 calc R . .
C28 C 0.9414(4) 0.8105(3) -0.1551(3) 0.0564(12) Uani 1 1 d . . .
H28A H 0.9527 0.7520 -0.1661 0.068 Uiso 1 1 calc R . .
C29 C 0.8947(4) 0.6362(3) -0.0554(2) 0.0527(11) Uani 1 1 d . . .
C30 C 0.8056(5) 0.5796(3) -0.0679(3) 0.0734(15) Uani 1 1 d . . .
H30A H 0.7345 0.5975 -0.0574 0.088 Uiso 1 1 calc R . .
C31 C 0.8218(8) 0.4970(4) -0.0960(4) 0.111(3) Uani 1 1 d . . .
H31A H 0.7614 0.4601 -0.1042 0.134 Uiso 1 1 calc R . .
C32 C 0.9240(11) 0.4695(5) -0.1115(4) 0.122(4) Uani 1 1 d . . .
H32A H 0.9336 0.4141 -0.1308 0.146 Uiso 1 1 calc R . .
C33 C 1.0150(7) 0.5236(5) -0.0990(3) 0.109(3) Uani 1 1 d . . .
H33A H 1.0855 0.5045 -0.1096 0.131 Uiso 1 1 calc R . .
C34 C 1.0000(5) 0.6070(4) -0.0702(3) 0.0741(15) Uani 1 1 d . . .
H34A H 1.0610 0.6430 -0.0610 0.089 Uiso 1 1 calc R . .
P1 P 0.40303(9) 0.79531(7) 0.00345(6) 0.0442(2) Uani 1 1 d . . .
P2 P 0.63212(10) 0.78709(8) 0.20724(7) 0.0520(3) Uani 1 1 d . . .
Pt1 Pt 0.518585(12) 0.791270(10) 0.104460(8) 0.04032(7) Uani 1 1 d . . .
Si1 Si 0.87340(9) 0.74783(8) -0.01868(6) 0.0435(3) Uani 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 116.1(4) . . ?
C6 C1 Pt1 125.2(3) . . ?
C2 C1 Pt1 118.5(3) . . ?
C1 C2 C3 122.0(4) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.6(4) . . ?
C4 C5 C6 120.1(5) . . ?
C1 C6 C5 122.2(4) . . ?
C8 C7 P1 116.0(3) . . ?
C10 C9 P1 114.1(4) . . ?
C12 C11 P1 113.4(3) . . ?
C14 C13 P2 114.8(4) . . ?
C16 C15 P2 113.7(4) . . ?
C18 C17 P2 115.9(4) . . ?
C20 C19 Pt1 173.7(4) . . ?
C19 C20 Si1 171.5(4) . . ?
C22 C21 Si1 179.3(5) . . ?
C24 C23 C28 116.6(4) . . ?
C24 C23 Si1 120.7(4) . . ?
C28 C23 Si1 122.7(3) . . ?
C23 C24 C25 122.3(5) . . ?
C26 C25 C24 119.0(5) . . ?
C27 C26 C25 120.8(5) . . ?
C26 C27 C28 119.0(5) . . ?
C23 C28 C27 122.3(5) . . ?
C34 C29 C30 118.2(5) . . ?
C34 C29 Si1 120.8(4) . . ?
C30 C29 Si1 121.0(4) . . ?
C31 C30 C29 120.7(6) . . ?
C32 C31 C30 120.8(7) . . ?
C31 C32 C33 120.2(7) . . ?
C32 C33 C34 119.6(7) . . ?
C29 C34 C33 120.4(6) . . ?
C11 P1 C9 104.2(3) . . ?
C11 P1 C7 105.0(2) . . ?
C9 P1 C7 104.6(3) . . ?
C11 P1 Pt1 115.36(16) . . ?
C9 P1 Pt1 112.5(2) . . ?
C7 P1 Pt1 113.96(15) . . ?
C15 P2 C13 104.0(3) . . ?
C15 P2 C17 101.3(3) . . ?
C13 P2 C17 104.2(3) . . ?
C15 P2 Pt1 111.5(2) . . ?
C13 P2 Pt1 117.07(18) . . ?
C17 P2 Pt1 116.87(18) . . ?
C19 Pt1 C1 172.18(17) . . ?
C19 Pt1 P1 92.06(13) . . ?
C1 Pt1 P1 90.71(12) . . ?
C19 Pt1 P2 88.93(13) . . ?
C1 Pt1 P2 88.29(12) . . ?
P1 Pt1 P2 179.00(4) . . ?
C20 Si1 C21 109.6(2) . . ?
C20 Si1 C29 113.0(2) . . ?
C21 Si1 C29 106.5(2) . . ?
C20 Si1 C23 110.7(2) . . ?
C21 Si1 C23 106.8(2) . . ?
C29 Si1 C23 110.0(2) . . ?
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
C1 C6 1.386(6) . ?
C1 C2 1.393(5) . ?
C1 Pt1 2.080(4) . ?
C2 C3 1.399(7) . ?
C3 C4 1.366(7) . ?
C4 C5 1.370(7) . ?
C5 C6 1.396(6) . ?
C7 C8 1.526(6) . ?
C7 P1 1.826(4) . ?
C9 C10 1.507(8) . ?
C9 P1 1.825(5) . ?
C11 C12 1.525(7) . ?
C11 P1 1.824(4) . ?
C13 C14 1.515(8) . ?
C13 P2 1.827(5) . ?
C15 C16 1.512(9) . ?
C15 P2 1.824(6) . ?
C17 C18 1.510(8) . ?
C17 P2 1.835(5) . ?
C19 C20 1.217(6) . ?
C19 Pt1 2.009(4) . ?
C20 Si1 1.792(5) . ?
C21 C22 1.181(7) . ?
C21 Si1 1.838(5) . ?
C23 C24 1.373(6) . ?
C23 C28 1.382(6) . ?
C23 Si1 1.874(4) . ?
C24 C25 1.386(7) . ?
C25 C26 1.366(8) . ?
C26 C27 1.363(7) . ?
C27 C28 1.384(6) . ?
C29 C34 1.388(6) . ?
C29 C30 1.393(6) . ?
C29 Si1 1.862(5) . ?
C30 C31 1.386(8) . ?
C31 C32 1.347(11) . ?
C32 C33 1.387(12) . ?
C33 C34 1.399(8) . ?
P1 Pt1 2.2895(12) . ?
P2 Pt1 2.3019(12) . ?
