# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2006

data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'John Protasiewicz'
_publ_contact_author_address     
;
Case Western Reserve University
Department of Chemistry
10900 Elucid Avenue
Cleveland
Ohio
44106
UNITED STATES OF AMERICA
;

_publ_contact_author_email       PROTASIEWICZ@CASE.EDU

_publ_section_title              
;
Solution and Film Photoluminescence of
Mesityl-Substituted PPVs and Low Molecular Weight Models
;
loop_
_publ_author_name
'J. Protasiewicz'
'L. Beth Gleason'
'Rhett C. Smith'

data_dmphx
_database_code_depnum_ccdc_archive 'CCDC 268143'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H82 O2'
_chemical_formula_weight         955.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.086(3)
_cell_length_b                   10.859(3)
_cell_length_c                   16.278(4)
_cell_angle_alpha                104.921(18)
_cell_angle_beta                 97.54(3)
_cell_angle_gamma                103.68(2)
_cell_volume                     1476.0(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    68
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      24

_exptl_crystal_description       'irregular shape'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'point detector Siemens P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5563
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         24.00
_reflns_number_total             4578
_reflns_number_gt                2630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4578
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.627
_refine_ls_restrained_S_all      1.627
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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
O1 O 0.4612(2) -0.16639(17) 0.33400(10) 0.0551(5) Uani 1 1 d . . .
C1 C 0.1947(3) 0.1905(2) 0.29220(15) 0.0376(7) Uani 1 1 d . . .
C2 C 0.0881(3) 0.2590(2) 0.32084(16) 0.0427(7) Uani 1 1 d . . .
C3 C 0.0093(3) 0.3099(3) 0.26502(19) 0.0560(8) Uani 1 1 d . . .
H3 H -0.0600 0.3558 0.2843 0.067 Uiso 1 1 calc R . .
C4 C 0.0320(3) 0.2933(3) 0.18135(19) 0.0595(9) Uani 1 1 d . . .
H4 H -0.0219 0.3273 0.1442 0.071 Uiso 1 1 calc R . .
C5 C 0.1359(3) 0.2257(3) 0.15304(17) 0.0514(8) Uani 1 1 d . . .
H5 H 0.1513 0.2150 0.0966 0.062 Uiso 1 1 calc R . .
C6 C 0.2173(3) 0.1735(2) 0.20624(15) 0.0397(7) Uani 1 1 d . . .
C7 C 0.0557(3) 0.2737(3) 0.41073(17) 0.0455(7) Uani 1 1 d . . .
C8 C 0.1409(3) 0.3851(3) 0.48010(18) 0.0534(8) Uani 1 1 d . . .
C9 C 0.1137(4) 0.3899(3) 0.56311(19) 0.0660(9) Uani 1 1 d . . .
H9 H 0.1710 0.4628 0.6097 0.079 Uiso 1 1 calc R . .
C10 C 0.0057(4) 0.2911(4) 0.5785(2) 0.0707(10) Uani 1 1 d . . .
C11 C -0.0778(4) 0.1829(3) 0.5088(2) 0.0711(10) Uani 1 1 d . . .
H11 H -0.1517 0.1154 0.5183 0.085 Uiso 1 1 calc R . .
C12 C -0.0543(4) 0.1724(3) 0.42504(19) 0.0574(8) Uani 1 1 d . . .
C13 C 0.2618(4) 0.4958(3) 0.4669(2) 0.0808(11) Uani 1 1 d . . .
H13A H 0.3103 0.5613 0.5218 0.121 Uiso 1 1 calc R . .
H13B H 0.2138 0.5360 0.4289 0.121 Uiso 1 1 calc R . .
H13C H 0.3383 0.4605 0.4414 0.121 Uiso 1 1 calc R . .
C14 C -0.0201(5) 0.2980(3) 0.67070(19) 0.1078(14) Uani 1 1 d . . .
H14A H -0.0990 0.3414 0.6825 0.162 Uiso 1 1 calc R . .
H14B H 0.0745 0.3473 0.7119 0.162 Uiso 1 1 calc R . .
H14C H -0.0521 0.2097 0.6754 0.162 Uiso 1 1 calc R . .
C15 C -0.1464(4) 0.0488(3) 0.35137(19) 0.0896(12) Uani 1 1 d . . .
H15A H -0.1906 -0.0204 0.3750 0.134 Uiso 1 1 calc R . .
H15B H -0.0790 0.0198 0.3147 0.134 Uiso 1 1 calc R . .
H15C H -0.2275 0.0691 0.3180 0.134 Uiso 1 1 calc R . .
C16 C 0.3302(3) 0.1047(3) 0.17126(15) 0.0397(7) Uani 1 1 d . . .
C17 C 0.4860(4) 0.1730(3) 0.18695(17) 0.0496(8) Uani 1 1 d . . .
C18 C 0.5881(3) 0.1067(3) 0.15277(18) 0.0570(8) Uani 1 1 d . . .
H18 H 0.6922 0.1528 0.1633 0.068 Uiso 1 1 calc R . .
C19 C 0.5402(4) -0.0244(3) 0.10402(18) 0.0551(8) Uani 1 1 d . . .
C20 C 0.3863(4) -0.0905(3) 0.08786(17) 0.0538(8) Uani 1 1 d . . .
H20 H 0.3522 -0.1788 0.0538 0.065 Uiso 1 1 calc R . .
C21 C 0.2790(3) -0.0291(3) 0.12103(17) 0.0471(7) Uani 1 1 d . . .
C22 C 0.5455(4) 0.3167(3) 0.2421(2) 0.0844(11) Uani 1 1 d . . .
H22A H 0.5448 0.3221 0.3019 0.127 Uiso 1 1 calc R . .
H22B H 0.4802 0.3662 0.2233 0.127 Uiso 1 1 calc R . .
H22C H 0.6493 0.3531 0.2362 0.127 Uiso 1 1 calc R . .
C23 C 0.6572(4) -0.0929(3) 0.0689(2) 0.0830(11) Uani 1 1 d . . .
H23A H 0.6056 -0.1660 0.0179 0.125 Uiso 1 1 calc R . .
H23B H 0.7039 -0.1253 0.1123 0.125 Uiso 1 1 calc R . .
H23C H 0.7359 -0.0306 0.0544 0.125 Uiso 1 1 calc R . .
C24 C 0.1108(4) -0.1065(3) 0.1032(2) 0.0808(10) Uani 1 1 d . . .
H24A H 0.0793 -0.1072 0.1571 0.121 Uiso 1 1 calc R . .
H24B H 0.0971 -0.1961 0.0685 0.121 Uiso 1 1 calc R . .
H24C H 0.0489 -0.0656 0.0725 0.121 Uiso 1 1 calc R . .
C25 C 0.2777(3) 0.1430(3) 0.35574(16) 0.0474(8) Uani 1 1 d . . .
H25 H 0.2685 0.1805 0.4123 0.057 Uiso 1 1 calc R . .
C26 C 0.3617(3) 0.0595(2) 0.35047(16) 0.0488(8) Uani 1 1 d . . .
H26 H 0.3760 0.0170 0.2960 0.059 Uiso 1 1 calc R . .
C27 C 0.4347(3) 0.0293(3) 0.42647(15) 0.0394(7) Uani 1 1 d . . .
C28 C 0.4559(3) 0.1140(2) 0.51004(16) 0.0442(7) Uani 1 1 d . . .
H28 H 0.4277 0.1924 0.5173 0.053 Uiso 1 1 calc R . .
C29 C 0.4826(3) -0.0851(3) 0.41784(15) 0.0426(7) Uani 1 1 d . . .
C30 C 0.5263(4) -0.2757(3) 0.32207(16) 0.0552(8) Uani 1 1 d . . .
H30A H 0.4688 -0.3430 0.3441 0.066 Uiso 1 1 calc R . .
H30B H 0.6330 -0.2460 0.3533 0.066 Uiso 1 1 calc R . .
C31 C 0.5182(4) -0.3321(3) 0.22617(16) 0.0580(9) Uani 1 1 d . . .
H31A H 0.5718 -0.4003 0.2178 0.070 Uiso 1 1 calc R . .
H31B H 0.5725 -0.2621 0.2051 0.070 Uiso 1 1 calc R . .
C32 C 0.3558(4) -0.3913(3) 0.17208(16) 0.0616(9) Uani 1 1 d . . .
H32A H 0.3043 -0.3219 0.1759 0.074 Uiso 1 1 calc R . .
H32B H 0.2982 -0.4569 0.1954 0.074 Uiso 1 1 calc R . .
C33 C 0.3544(4) -0.4569(3) 0.07666(17) 0.0631(9) Uani 1 1 d . . .
H33A H 0.4246 -0.3950 0.0561 0.076 Uiso 1 1 calc R . .
H33B H 0.3927 -0.5340 0.0724 0.076 Uiso 1 1 calc R . .
C34 C 0.1976(4) -0.4995(3) 0.01890(18) 0.0727(10) Uani 1 1 d . . .
H34A H 0.1546 -0.4245 0.0281 0.087 Uiso 1 1 calc R . .
H34B H 0.1304 -0.5684 0.0357 0.087 Uiso 1 1 calc R . .
C35 C 0.1970(4) -0.5515(3) -0.07743(18) 0.0907(12) Uani 1 1 d . . .
H35A H 0.2629 -0.4840 -0.0949 0.136 Uiso 1 1 calc R . .
H35B H 0.0935 -0.5747 -0.1103 0.136 Uiso 1 1 calc R . .
H35C H 0.2343 -0.6286 -0.0878 0.136 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0813(16) 0.0549(13) 0.0337(11) 0.0067(9) 0.0039(10) 0.0392(12)
C1 0.0381(17) 0.0415(16) 0.0345(16) 0.0110(12) 0.0031(14) 0.0164(14)
C2 0.0406(18) 0.0461(18) 0.0452(17) 0.0148(14) 0.0087(15) 0.0177(16)
C3 0.054(2) 0.059(2) 0.066(2) 0.0228(17) 0.0139(18) 0.0303(18)
C4 0.058(2) 0.078(2) 0.058(2) 0.0372(18) 0.0094(18) 0.033(2)
C5 0.053(2) 0.070(2) 0.0409(17) 0.0261(16) 0.0113(16) 0.0259(18)
C6 0.0372(18) 0.0434(17) 0.0385(17) 0.0136(13) 0.0055(15) 0.0108(15)
C7 0.048(2) 0.0536(19) 0.0440(18) 0.0152(16) 0.0147(16) 0.0279(17)
C8 0.054(2) 0.056(2) 0.053(2) 0.0111(17) 0.0121(17) 0.0249(18)
C9 0.072(2) 0.067(2) 0.051(2) 0.0002(17) 0.0128(19) 0.024(2)
C10 0.085(3) 0.087(3) 0.053(2) 0.019(2) 0.027(2) 0.042(2)
C11 0.081(3) 0.074(2) 0.066(2) 0.026(2) 0.035(2) 0.020(2)
C12 0.063(2) 0.057(2) 0.053(2) 0.0152(16) 0.0181(18) 0.0160(18)
C13 0.075(3) 0.071(2) 0.077(2) 0.0100(19) 0.011(2) 0.001(2)
C14 0.149(4) 0.126(3) 0.060(2) 0.025(2) 0.048(3) 0.048(3)
C15 0.099(3) 0.077(3) 0.071(2) 0.013(2) 0.025(2) -0.011(2)
C16 0.043(2) 0.0516(19) 0.0290(15) 0.0148(14) 0.0076(14) 0.0177(17)
C17 0.045(2) 0.058(2) 0.0474(18) 0.0180(15) 0.0081(16) 0.0147(18)
C18 0.043(2) 0.079(3) 0.058(2) 0.0317(18) 0.0144(17) 0.021(2)
C19 0.064(3) 0.075(2) 0.0475(19) 0.0311(18) 0.0241(18) 0.038(2)
C20 0.071(2) 0.0505(19) 0.0435(18) 0.0109(15) 0.0162(18) 0.025(2)
C21 0.047(2) 0.055(2) 0.0403(17) 0.0170(15) 0.0075(16) 0.0148(18)
C22 0.061(2) 0.066(2) 0.109(3) 0.010(2) 0.014(2) 0.004(2)
C23 0.095(3) 0.112(3) 0.086(3) 0.051(2) 0.055(2) 0.069(2)
C24 0.066(3) 0.064(2) 0.090(2) -0.0005(19) 0.008(2) 0.007(2)
C25 0.054(2) 0.064(2) 0.0324(16) 0.0138(14) 0.0123(15) 0.0301(17)
C26 0.068(2) 0.0539(19) 0.0298(15) 0.0090(13) 0.0098(15) 0.0299(18)
C27 0.0501(19) 0.0459(18) 0.0292(16) 0.0154(13) 0.0096(14) 0.0211(15)
C28 0.057(2) 0.0428(17) 0.0401(17) 0.0122(14) 0.0082(15) 0.0289(15)
C29 0.056(2) 0.0461(18) 0.0280(16) 0.0077(14) 0.0105(14) 0.0206(16)
C30 0.078(2) 0.0493(19) 0.0451(18) 0.0114(14) 0.0145(17) 0.0335(18)
C31 0.077(2) 0.0519(19) 0.0444(18) 0.0049(14) 0.0156(18) 0.0250(18)
C32 0.074(3) 0.062(2) 0.0474(19) 0.0064(15) 0.0170(18) 0.0239(18)
C33 0.070(2) 0.063(2) 0.0503(19) 0.0051(16) 0.0094(18) 0.0222(18)
C34 0.070(3) 0.079(2) 0.057(2) 0.0047(17) 0.0078(19) 0.019(2)
C35 0.088(3) 0.122(3) 0.051(2) 0.0057(19) 0.009(2) 0.032(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C29 1.381(3) . ?
O1 C30 1.429(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.412(3) . ?
C1 C25 1.470(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.506(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.382(4) . ?
C5 C6 1.378(3) . ?
C6 C16 1.494(3) . ?
C7 C12 1.391(4) . ?
C7 C8 1.401(3) . ?
C8 C9 1.395(4) . ?
C8 C13 1.506(4) . ?
C9 C10 1.372(4) . ?
C10 C11 1.381(4) . ?
C10 C14 1.536(4) . ?
C11 C12 1.388(4) . ?
C12 C15 1.522(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.402(3) . ?
C17 C18 1.390(4) . ?
C17 C22 1.512(3) . ?
C18 C19 1.372(4) . ?
C19 C20 1.368(4) . ?
C19 C23 1.525(4) . ?
C20 C21 1.396(4) . ?
C21 C24 1.509(4) . ?
C25 C26 1.310(3) . ?
C26 C27 1.474(3) . ?
C27 C29 1.391(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.375(3) 2_656 ?
C29 C28 1.375(3) 2_656 ?
C30 C31 1.508(3) . ?
C31 C32 1.512(4) . ?
C32 C33 1.530(3) . ?
C33 C34 1.497(4) . ?
C34 C35 1.523(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
C29 O1 C30 117.33(19) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 C25 116.8(2) . . ?
C6 C1 C25 124.2(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C7 119.7(2) . . ?
C1 C2 C7 120.5(2) . . ?
C4 C3 C2 121.0(3) . . ?
C3 C4 C5 119.4(3) . . ?
C6 C5 C4 121.8(3) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C16 118.4(2) . . ?
C1 C6 C16 122.5(2) . . ?
C12 C7 C8 120.3(2) . . ?
C12 C7 C2 119.3(3) . . ?
C8 C7 C2 120.3(3) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C13 120.3(3) . . ?
C7 C8 C13 121.5(3) . . ?
C10 C9 C8 122.4(3) . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C14 121.3(3) . . ?
C11 C10 C14 120.4(3) . . ?
C10 C11 C12 121.7(3) . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 C15 119.3(3) . . ?
C7 C12 C15 121.5(3) . . ?
C17 C16 C21 119.5(3) . . ?
C17 C16 C6 120.5(2) . . ?
C21 C16 C6 120.0(3) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 C22 120.8(3) . . ?
C18 C17 C22 120.0(3) . . ?
C19 C18 C17 122.2(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C23 121.6(3) . . ?
C18 C19 C23 120.1(3) . . ?
C19 C20 C21 121.9(3) . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C24 120.1(3) . . ?
C16 C21 C24 120.9(3) . . ?
C26 C25 C1 134.3(2) . . ?
C25 C26 C27 123.4(2) . . ?
C29 C27 C28 117.5(2) . . ?
C29 C27 C26 121.6(2) . . ?
C28 C27 C26 120.9(2) . . ?
C29 C28 C27 121.9(2) 2_656 . ?
C28 C29 O1 123.4(2) 2_656 . ?
C28 C29 C27 120.6(2) 2_656 . ?
O1 C29 C27 116.0(2) . . ?
O1 C30 C31 107.9(2) . . ?
C30 C31 C32 114.5(3) . . ?
C31 C32 C33 112.1(2) . . ?
C34 C33 C32 113.6(3) . . ?
C33 C34 C35 114.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.036