#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:24:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178781 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/35/4103540.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_4103540
loop_
_publ_author_name
'Fang Lin'
'Hai-Yan Peng'
'Jing-Xing Chen'
'David T. W. Chik'
'Zongwei Cai'
'Keith M. C. Wong'
'Vivian W. W. Yam'
'Henry N. C. Wong'
_publ_section_title
;
 Synthesis and Photophysical Studies of Chiral Helical Macrocyclic
 Scaffolds via Coordination-Driven Self-Assembly of
 1,8,9,16-Tetraethynyltetraphenylene. Formation of Monometallic
 Platinum(II) and Dimetallic Platinum(II)-Ruthenium(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16383
_journal_page_last               16392
_journal_paper_doi               10.1021/ja106599j
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C40 H68 Cl2 P4 Pt2'
_chemical_formula_weight         1133.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.236(2)
_cell_length_b                   14.4990(17)
_cell_length_c                   20.923(2)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.851
_cell_measurement_theta_min      4.847
_cell_volume                     4787.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1841
_diffrn_reflns_av_sigmaI/netI    0.1411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    6.108
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5149
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.257
_refine_diff_density_max         1.918
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0600
_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)+(0.0244P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3258
_reflns_number_total             4693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106599j_si_003.cif
_cod_data_source_block           cd27612
_cod_original_cell_volume        4787.0(9)
_cod_database_code               4103540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Pt Pt 0.132262(18) 0.28050(3) 0.117444(19) 0.04739(16) Uani 1 1 d .
P1 P -0.00260(14) 0.33658(19) 0.08697(14) 0.0538(7) Uani 1 1 d .
P2 P 0.26921(14) 0.2283(2) 0.15673(15) 0.0597(7) Uani 1 1 d .
Cl1 Cl 0.14268(15) 0.3762(2) 0.03068(15) 0.0829(10) Uani 1 1 d .
C1 C 0.1259(5) 0.2026(6) 0.1894(5) 0.051(2) Uani 1 1 d .
C2 C 0.1211(5) 0.1518(7) 0.2336(5) 0.054(2) Uani 1 1 d .
C3 C 0.1161(5) 0.0990(7) 0.2904(5) 0.051(2) Uani 1 1 d .
C4 C 0.1862(6) 0.0892(8) 0.3544(5) 0.065(3) Uani 1 1 d .
H4 H 0.2382 0.1133 0.3590 0.078 Uiso 1 1 calc R
C5 C 0.1802(6) 0.0462(8) 0.4087(6) 0.072(3) Uani 1 1 d .
H5 H 0.2286 0.0392 0.4497 0.086 Uiso 1 1 calc R
C6 C 0.1048(6) 0.0124(8) 0.4056(5) 0.072(3) Uani 1 1 d .
H6 H 0.1001 -0.0131 0.4447 0.087 Uiso 1 1 calc R
C7 C 0.0336(6) 0.0174(7) 0.3405(5) 0.062(3) Uani 1 1 d .
H7 H -0.0173 -0.0089 0.3366 0.074 Uiso 1 1 calc R
C8 C 0.0374(5) 0.0593(6) 0.2839(5) 0.049(2) Uani 1 1 d .
C9 C -0.0592(6) 0.2906(7) 0.1367(6) 0.066(3) Uani 1 1 d .
H9A H -0.0643 0.2244 0.1297 0.079 Uiso 1 1 calc R
H9B H -0.0251 0.3013 0.1859 0.079 Uiso 1 1 calc R
C10 C -0.1478(7) 0.3302(12) 0.1192(8) 0.124(6) Uani 1 1 d .
H10A H -0.1432 0.3943 0.1316 0.187 Uiso 1 1 calc R
H10B H -0.1742 0.2974 0.1450 0.187 Uiso 1 1 calc R
H10C H -0.1814 0.3236 0.0701 0.187 Uiso 1 1 calc R
C11 C -0.0016(7) 0.4601(8) 0.0978(6) 0.078(3) Uani 1 1 d .
H11A H 0.0156 0.4883 0.0635 0.093 Uiso 1 1 calc R
H11B H -0.0590 0.4803 0.0877 0.093 Uiso 1 1 calc R
C12 C 0.0553(9) 0.4954(12) 0.1687(8) 0.145(7) Uani 1 1 d .
H12A H 0.0487 0.4578 0.2039 0.217 Uiso 1 1 calc R
H12B H 0.0404 0.5580 0.1737 0.217 Uiso 1 1 calc R
H12C H 0.1131 0.4930 0.1738 0.217 Uiso 1 1 calc R
C13 C -0.0725(6) 0.3170(12) -0.0049(7) 0.099(5) Uani 1 1 d .
H13A H -0.1268 0.3455 -0.0138 0.119 Uiso 1 1 calc R
H13B H -0.0486 0.3486 -0.0336 0.119 Uiso 1 1 calc R
C14 C -0.0871(9) 0.2236(13) -0.0269(8) 0.135(7) Uani 1 1 d .
H14A H -0.0347 0.1901 -0.0077 0.203 Uiso 1 1 calc R
H14B H -0.1094 0.2210 -0.0770 0.203 Uiso 1 1 calc R
H14C H -0.1271 0.1967 -0.0110 0.203 Uiso 1 1 calc R
C15 C 0.3274(6) 0.2602(10) 0.2509(7) 0.082(4) Uani 1 1 d .
H15A H 0.3025 0.2278 0.2786 0.098 Uiso 1 1 calc R
H15B H 0.3860 0.2409 0.2667 0.098 Uiso 1 1 calc R
C16 C 0.3240(9) 0.3639(11) 0.2624(8) 0.137(7) Uani 1 1 d .
H16A H 0.3457 0.3963 0.2330 0.205 Uiso 1 1 calc R
H16B H 0.3579 0.3783 0.3104 0.205 Uiso 1 1 calc R
H16C H 0.2665 0.3822 0.2509 0.205 Uiso 1 1 calc R
C17 C 0.2758(6) 0.1029(9) 0.1568(6) 0.084(4) Uani 1 1 d .
H17A H 0.3342 0.0843 0.1692 0.100 Uiso 1 1 calc R
H17B H 0.2574 0.0778 0.1914 0.100 Uiso 1 1 calc R
C18 C 0.2209(7) 0.0652(10) 0.0858(7) 0.119(6) Uani 1 1 d .
H18A H 0.1631 0.0830 0.0738 0.178 Uiso 1 1 calc R
H18B H 0.2249 -0.0009 0.0865 0.178 Uiso 1 1 calc R
H18C H 0.2398 0.0894 0.0517 0.178 Uiso 1 1 calc R
C19 C 0.3287(6) 0.2723(9) 0.1082(7) 0.079(4) Uani 1 1 d .
H19A H 0.3032 0.2483 0.0610 0.095 Uiso 1 1 calc R
H19B H 0.3228 0.3389 0.1053 0.095 Uiso 1 1 calc R
C20 C 0.4234(6) 0.2487(12) 0.1388(8) 0.107(5) Uani 1 1 d .
H20A H 0.4520 0.2830 0.1810 0.160 Uiso 1 1 calc R
H20B H 0.4469 0.2645 0.1056 0.160 Uiso 1 1 calc R
H20C H 0.4307 0.1839 0.1487 0.160 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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_3
C1 Pt P2 84.3(3) .
C1 Pt P1 93.2(3) .
P2 Pt P1 175.46(10) .
C1 Pt Cl1 179.0(3) .
P2 Pt Cl1 94.84(10) .
P1 Pt Cl1 87.70(9) .
C11 P1 C9 105.8(5) .
C11 P1 C13 104.7(7) .
C9 P1 C13 105.4(6) .
C11 P1 Pt 111.0(4) .
C9 P1 Pt 115.3(3) .
C13 P1 Pt 113.7(5) .
C17 P2 C19 107.5(6) .
C17 P2 C15 103.8(6) .
C19 P2 C15 108.4(6) .
C17 P2 Pt 112.6(3) .
C19 P2 Pt 114.4(4) .
C15 P2 Pt 109.5(4) .
C2 C1 Pt 178.4(9) .
C1 C2 C3 174.5(11) .
C4 C3 C8 118.0(9) .
C4 C3 C2 121.6(8) .
C8 C3 C2 120.2(8) .
C5 C4 C3 121.8(9) .
C5 C4 H4 119.1 .
C3 C4 H4 119.1 .
C4 C5 C6 121.6(9) .
C4 C5 H5 119.2 .
C6 C5 H5 119.2 .
C5 C6 C7 117.7(10) .
C5 C6 H6 121.2 .
C7 C6 H6 121.2 .
C8 C7 C6 122.3(9) .
C8 C7 H7 118.9 .
C6 C7 H7 118.9 .
C7 C8 C3 118.4(8) .
C7 C8 C8 120.4(9) 2
C3 C8 C8 121.1(10) 2
C10 C9 P1 116.1(8) .
C10 C9 H9A 108.3 .
P1 C9 H9A 108.3 .
C10 C9 H9B 108.3 .
P1 C9 H9B 108.3 .
H9A C9 H9B 107.4 .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 P1 115.6(9) .
C12 C11 H11A 108.4 .
P1 C11 H11A 108.4 .
C12 C11 H11B 108.4 .
P1 C11 H11B 108.4 .
H11A C11 H11B 107.4 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14 C13 P1 116.3(12) .
C14 C13 H13A 108.2 .
P1 C13 H13A 108.2 .
C14 C13 H13B 108.2 .
P1 C13 H13B 108.2 .
H13A C13 H13B 107.4 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C16 C15 P2 111.8(9) .
C16 C15 H15A 109.3 .
P2 C15 H15A 109.3 .
C16 C15 H15B 109.3 .
P2 C15 H15B 109.3 .
H15A C15 H15B 107.9 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 P2 110.3(8) .
C18 C17 H17A 109.6 .
P2 C17 H17A 109.6 .
C18 C17 H17B 109.6 .
P2 C17 H17B 109.6 .
H17A C17 H17B 108.1 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 P2 115.7(9) .
C20 C19 H19A 108.4 .
P2 C19 H19A 108.4 .
C20 C19 H19B 108.4 .
P2 C19 H19B 108.4 .
H19A C19 H19B 107.4 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C1 1.921(10) .
Pt P2 2.293(2) .
Pt P1 2.298(2) .
Pt Cl1 2.348(3) .
P1 C11 1.804(12) .
P1 C9 1.816(10) .
P1 C13 1.833(13) .
P2 C17 1.822(13) .
P2 C19 1.824(12) .
P2 C15 1.874(13) .
C1 C2 1.210(13) .
C2 C3 1.445(13) .
C3 C4 1.403(11) .
C3 C8 1.429(11) .
C4 C5 1.337(14) .
C4 H4 0.9300 .
C5 C6 1.367(13) .
C5 H5 0.9300 .
C6 C7 1.422(12) .
C6 H6 0.9300 .
C7 C8 1.355(12) .
C7 H7 0.9300 .
C8 C8 1.484(16) 2
C9 C10 1.531(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.501(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.42(2) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.53(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.508(15) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.533(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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
_geom_torsion_site_symmetry_4
C1 Pt P1 C11 120.0(5) .
P2 Pt P1 C11 64.7(14) .
Cl1 Pt P1 C11 -59.4(4) .
C1 Pt P1 C9 -0.3(5) .
P2 Pt P1 C9 -55.6(14) .
Cl1 Pt P1 C9 -179.8(5) .
C1 Pt P1 C13 -122.2(6) .
P2 Pt P1 C13 -177.5(13) .
Cl1 Pt P1 C13 58.3(6) .
C1 Pt P2 C17 55.1(5) .
P1 Pt P2 C17 110.7(13) .
Cl1 Pt P2 C17 -125.5(5) .
C1 Pt P2 C19 178.2(6) .
P1 Pt P2 C19 -126.2(13) .
Cl1 Pt P2 C19 -2.3(5) .
C1 Pt P2 C15 -59.9(5) .
P1 Pt P2 C15 -4.3(14) .
Cl1 Pt P2 C15 119.6(5) .
P2 Pt C1 C2 -96(28) .
P1 Pt C1 C2 88(28) .
Cl1 Pt C1 C2 -126(25) .
Pt C1 C2 C3 -161(22) .
C1 C2 C3 C4 -68(9) .
C1 C2 C3 C8 108(9) .
C8 C3 C4 C5 -1.6(16) .
C2 C3 C4 C5 175.0(10) .
C3 C4 C5 C6 -2.4(19) .
C4 C5 C6 C7 5.1(18) .
C5 C6 C7 C8 -4.2(17) .
C6 C7 C8 C3 0.3(15) .
C6 C7 C8 C8 177.2(9) 2
C4 C3 C8 C7 2.5(14) .
C2 C3 C8 C7 -174.1(9) .
C4 C3 C8 C8 -174.4(8) 2
C2 C3 C8 C8 9.0(12) 2
C11 P1 C9 C10 54.4(11) .
C13 P1 C9 C10 -56.2(12) .
Pt P1 C9 C10 177.5(9) .
C9 P1 C11 C12 71.8(11) .
C13 P1 C11 C12 -177.1(10) .
Pt P1 C11 C12 -54.1(11) .
C11 P1 C13 C14 -177.7(12) .
C9 P1 C13 C14 -66.3(13) .
Pt P1 C13 C14 61.0(13) .
C17 P2 C15 C16 -176.4(10) .
C19 P2 C15 C16 69.5(11) .
Pt P2 C15 C16 -55.9(11) .
C19 P2 C17 C18 -73.4(10) .
C15 P2 C17 C18 171.8(9) .
Pt P2 C17 C18 53.5(10) .
C17 P2 C19 C20 -61.6(11) .
C15 P2 C19 C20 50.1(12) .
Pt P2 C19 C20 172.5(9) .
