# Electronic Supplementary Material (ESI) for Polymer Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         1478

loop_
_publ_author_name
'Luh, Tien-Yau'
'Chen, Chih-Hsien'
'Lim, Tsong-Shin'
'Chen, Chun-hsien'
'Lee, Shern-Long'

_publ_contact_author_name        'Luh, Tien-Yau'
_publ_contact_author_email       tyluh@ntu.edu.tw

_publ_section_title              
;
Influence of Polymer Conformations on the Aggregation Behaviour
of Alternating Dialkylsilylene-[4,4'-divinyl(cyanostilbene)]
Copolymers
;

# Attachment '- 5.cif'

data_ic14121
_database_code_depnum_ccdc_archive 'CCDC 842709'
#TrackingRef '- 5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H31 N Si2'
_chemical_formula_weight         401.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   18.3400(6)
_cell_length_b                   6.7435(2)
_cell_length_c                   20.8688(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.043(4)
_cell_angle_gamma                90.00
_cell_volume                     2524.16(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4435
_cell_measurement_theta_min      3.6028
_cell_measurement_theta_max      76.8285

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9307
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.33
_diffrn_reflns_theta_max         68.00
_reflns_number_total             4565
_reflns_number_gt                3311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.1000P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4565
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.3404
_refine_ls_wR_factor_gt          0.3246
_refine_ls_goodness_of_fit_ref   2.275
_refine_ls_restrained_S_all      2.275
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003

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
Si1 Si 0.14278(7) 0.3328(3) 0.09850(6) 0.0775(5) Uani 1 1 d . . .
Si2 Si 0.85442(7) 0.2472(3) -0.34880(6) 0.0783(5) Uani 1 1 d . . .
N1 N 0.5222(4) 0.9566(7) -0.1109(3) 0.119(2) Uani 1 1 d . . .
C1 C 0.5147(3) 0.7946(8) -0.1201(3) 0.0851(15) Uani 1 1 d . . .
C2 C 0.5079(5) 0.5870(10) -0.1324(5) 0.179(6) Uani 1 1 d . . .
C3 C 0.4885(5) 0.4571(11) -0.1261(4) 0.155(4) Uani 1 1 d . . .
H3A H 0.4995 0.3366 -0.1436 0.186 Uiso 1 1 calc R . .
C4 C 0.4271(3) 0.5046(14) -0.0736(3) 0.104(2) Uani 1 1 d . . .
C5 C 0.4093(3) 0.6659(12) -0.0408(3) 0.103(2) Uani 1 1 d . . .
H5A H 0.4320 0.7869 -0.0452 0.124 Uiso 1 1 calc R . .
C6 C 0.3575(3) 0.6528(9) -0.0007(3) 0.0850(15) Uani 1 1 d . . .
H6A H 0.3472 0.7652 0.0216 0.102 Uiso 1 1 calc R . .
C7 C 0.3213(2) 0.4791(8) 0.0067(2) 0.0672(11) Uani 1 1 d . . .
C8 C 0.3414(3) 0.3120(10) -0.0258(3) 0.0909(16) Uani 1 1 d . . .
H8A H 0.3190 0.1905 -0.0213 0.109 Uiso 1 1 calc R . .
C9 C 0.3930(3) 0.3250(13) -0.0639(3) 0.105(2) Uani 1 1 d . . .
H9A H 0.4059 0.2111 -0.0840 0.126 Uiso 1 1 calc R . .
C10 C 0.2639(2) 0.4741(8) 0.0466(2) 0.0691(11) Uani 1 1 d . . .
H10A H 0.2572 0.5909 0.0683 0.083 Uiso 1 1 calc R . .
C11 C 0.2208(3) 0.3236(8) 0.0553(2) 0.0782(13) Uani 1 1 d . . .
H11A H 0.2308 0.2017 0.0381 0.094 Uiso 1 1 calc R . .
C12 C 0.1258(4) 0.5935(11) 0.1208(3) 0.108(2) Uani 1 1 d . . .
H12A H 0.1154 0.6734 0.0819 0.162 Uiso 1 1 calc R . .
H12B H 0.1693 0.6438 0.1501 0.162 Uiso 1 1 calc R . .
H12C H 0.0841 0.5977 0.1419 0.162 Uiso 1 1 calc R . .
C13 C 0.0590(3) 0.2389(13) 0.0424(3) 0.116(3) Uani 1 1 d . . .
H13A H 0.0671 0.1042 0.0307 0.174 Uiso 1 1 calc R . .
H13B H 0.0487 0.3192 0.0035 0.174 Uiso 1 1 calc R . .
H13C H 0.0173 0.2443 0.0636 0.174 Uiso 1 1 calc R . .
C14 C 0.1634(4) 0.1780(13) 0.1733(3) 0.121(2) Uani 1 1 d . . .
H14A H 0.1722 0.0438 0.1616 0.182 Uiso 1 1 calc R . .
H14B H 0.1218 0.1816 0.1946 0.182 Uiso 1 1 calc R . .
H14C H 0.2069 0.2284 0.2025 0.182 Uiso 1 1 calc R . .
C15 C 0.5702(3) 0.5114(11) -0.1852(3) 0.0887(17) Uani 1 1 d . . .
C16 C 0.5947(3) 0.6639(10) -0.2192(3) 0.0873(15) Uani 1 1 d . . .
H16A H 0.5772 0.7919 -0.2156 0.105 Uiso 1 1 calc R . .
C17 C 0.6448(3) 0.6289(8) -0.2582(3) 0.0798(13) Uani 1 1 d . . .
H17A H 0.6593 0.7350 -0.2812 0.096 Uiso 1 1 calc R . .
C18 C 0.6751(2) 0.4446(8) -0.2652(2) 0.0693(11) Uani 1 1 d . . .
C19 C 0.6495(3) 0.2908(9) -0.2313(3) 0.0844(14) Uani 1 1 d . . .
H19A H 0.6677 0.1631 -0.2343 0.101 Uiso 1 1 calc R . .
C20 C 0.5977(3) 0.3244(11) -0.1934(3) 0.0965(18) Uani 1 1 d . . .
H20A H 0.5806 0.2175 -0.1726 0.116 Uiso 1 1 calc R . .
C21 C 0.7323(2) 0.4214(8) -0.3043(2) 0.0767(12) Uani 1 1 d . . .
H21A H 0.7377 0.5268 -0.3317 0.092 Uiso 1 1 calc R . .
C22 C 0.7765(3) 0.2703(9) -0.3053(2) 0.0814(14) Uani 1 1 d . . .
H22A H 0.7678 0.1602 -0.2811 0.098 Uiso 1 1 calc R . .
C23 C 0.8369(4) 0.3877(10) -0.4259(3) 0.1020(18) Uani 1 1 d . . .
H23A H 0.8321 0.5261 -0.4168 0.153 Uiso 1 1 calc R . .
H23B H 0.7917 0.3414 -0.4538 0.153 Uiso 1 1 calc R . .
H23C H 0.8777 0.3692 -0.4476 0.153 Uiso 1 1 calc R . .
C24 C 0.9409(3) 0.3354(15) -0.2945(4) 0.133(3) Uani 1 1 d . . .
H24A H 0.9364 0.4741 -0.2858 0.200 Uiso 1 1 calc R . .
H24B H 0.9822 0.3149 -0.3154 0.200 Uiso 1 1 calc R . .
H24C H 0.9491 0.2629 -0.2540 0.200 Uiso 1 1 calc R . .
C25 C 0.8645(4) -0.0244(11) -0.3658(3) 0.117(2) Uani 1 1 d . . .
H25A H 0.8196 -0.0717 -0.3940 0.176 Uiso 1 1 calc R . .
H25B H 0.8732 -0.0968 -0.3253 0.176 Uiso 1 1 calc R . .
H25C H 0.9058 -0.0433 -0.3869 0.176 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
Si1 0.0686(8) 0.1037(11) 0.0663(7) -0.0059(7) 0.0282(6) -0.0159(7)
Si2 0.0658(8) 0.1065(12) 0.0676(8) -0.0081(6) 0.0256(6) 0.0122(7)
N1 0.192(5) 0.046(2) 0.150(5) -0.002(3) 0.104(4) -0.006(3)
C1 0.102(4) 0.054(3) 0.109(4) 0.010(3) 0.043(3) 0.005(2)
C2 0.197(9) 0.038(3) 0.224(10) 0.017(4) -0.131(8) -0.011(4)
C3 0.193(8) 0.046(3) 0.173(8) -0.010(4) -0.083(7) 0.004(4)
C4 0.057(3) 0.181(7) 0.076(3) 0.024(4) 0.022(2) 0.016(3)
C5 0.072(3) 0.130(6) 0.111(4) 0.044(4) 0.028(3) -0.009(3)
C6 0.070(3) 0.093(4) 0.100(3) 0.008(3) 0.035(3) 0.001(2)
C7 0.055(2) 0.084(3) 0.066(2) 0.000(2) 0.0223(18) -0.0011(19)
C8 0.071(3) 0.113(4) 0.098(4) -0.021(3) 0.039(3) -0.007(3)
C9 0.078(3) 0.149(6) 0.099(4) -0.026(4) 0.042(3) 0.011(4)
C10 0.067(2) 0.077(3) 0.070(2) -0.008(2) 0.0280(19) -0.007(2)
C11 0.079(3) 0.086(3) 0.076(3) -0.008(2) 0.032(2) -0.016(2)
C12 0.118(5) 0.114(5) 0.103(4) -0.017(4) 0.047(4) 0.002(4)
C13 0.083(4) 0.163(7) 0.108(5) -0.030(5) 0.033(3) -0.034(4)
C14 0.117(5) 0.140(7) 0.111(5) 0.024(5) 0.033(4) -0.029(4)
C15 0.059(3) 0.132(5) 0.076(3) -0.004(3) 0.016(2) 0.024(3)
C16 0.078(3) 0.102(4) 0.085(3) -0.002(3) 0.025(3) 0.022(3)
C17 0.068(3) 0.082(3) 0.096(3) 0.004(3) 0.030(2) 0.010(2)
C18 0.057(2) 0.080(3) 0.075(2) 0.001(2) 0.0230(18) -0.004(2)
C19 0.078(3) 0.076(3) 0.111(4) 0.002(3) 0.047(3) 0.001(2)
C20 0.074(3) 0.120(5) 0.106(4) 0.024(4) 0.044(3) -0.014(3)
C21 0.069(3) 0.084(3) 0.084(3) 0.006(3) 0.032(2) 0.004(2)
C22 0.078(3) 0.091(4) 0.082(3) 0.005(3) 0.034(2) 0.007(3)
C23 0.108(4) 0.102(4) 0.103(4) 0.014(4) 0.036(3) 0.007(3)
C24 0.076(4) 0.208(10) 0.118(5) -0.040(6) 0.027(3) -0.008(4)
C25 0.142(5) 0.110(5) 0.104(4) -0.001(4) 0.039(4) 0.034(4)

_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
Si1 C13 1.840(6) . ?
Si1 C11 1.845(5) . ?
Si1 C14 1.850(7) . ?
Si1 C12 1.862(7) . ?
Si2 C23 1.837(6) . ?
Si2 C24 1.845(7) . ?
Si2 C22 1.852(5) . ?
Si2 C25 1.882(7) . ?
N1 C1 1.113(7) . ?
C1 C2 1.424(8) . ?
C2 C3 0.965(11) . ?
C2 C15 1.818(13) . ?
C3 C4 1.757(12) . ?
C4 C5 1.361(11) . ?
C4 C9 1.398(11) . ?
C5 C6 1.393(7) . ?
C6 C7 1.371(7) . ?
C7 C8 1.404(8) . ?
C7 C10 1.472(5) . ?
C8 C9 1.358(7) . ?
C10 C11 1.322(7) . ?
C15 C16 1.377(9) . ?
C15 C20 1.382(9) . ?
C16 C17 1.369(7) . ?
C17 C18 1.381(7) . ?
C18 C19 1.392(7) . ?
C18 C21 1.465(6) . ?
C19 C20 1.375(7) . ?
C21 C22 1.306(7) . ?

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
C13 Si1 C11 107.9(3) . . ?
C13 Si1 C14 109.9(4) . . ?
C11 Si1 C14 110.5(3) . . ?
C13 Si1 C12 108.9(4) . . ?
C11 Si1 C12 109.9(3) . . ?
C14 Si1 C12 109.7(4) . . ?
C23 Si2 C24 110.1(4) . . ?
C23 Si2 C22 112.0(3) . . ?
C24 Si2 C22 108.9(3) . . ?
C23 Si2 C25 110.0(3) . . ?
C24 Si2 C25 108.9(4) . . ?
C22 Si2 C25 106.9(3) . . ?
N1 C1 C2 177.8(8) . . ?
C3 C2 C1 152.8(16) . . ?
C3 C2 C15 97.1(11) . . ?
C1 C2 C15 110.1(8) . . ?
C2 C3 C4 102.8(11) . . ?
C5 C4 C9 117.2(5) . . ?
C5 C4 C3 135.4(7) . . ?
C9 C4 C3 107.3(6) . . ?
C4 C5 C6 121.1(6) . . ?
C7 C6 C5 121.9(6) . . ?
C6 C7 C8 116.7(4) . . ?
C6 C7 C10 120.2(5) . . ?
C8 C7 C10 123.0(5) . . ?
C9 C8 C7 121.0(6) . . ?
C8 C9 C4 121.9(7) . . ?
C11 C10 C7 127.9(5) . . ?
C10 C11 Si1 126.1(4) . . ?
C16 C15 C20 116.7(4) . . ?
C16 C15 C2 114.7(5) . . ?
C20 C15 C2 128.6(5) . . ?
C17 C16 C15 120.6(6) . . ?
C16 C17 C18 123.5(5) . . ?
C17 C18 C19 115.5(4) . . ?
C17 C18 C21 120.4(4) . . ?
C19 C18 C21 124.1(5) . . ?
C20 C19 C18 121.1(5) . . ?
C19 C20 C15 122.4(5) . . ?
C22 C21 C18 127.7(5) . . ?
C21 C22 Si2 128.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        68.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.082