# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Yuguang Ma'
'Y P Li'
'Fangzhong Shen'
'H Wang'
'Z Q Xie'
'B Yang'

_publ_contact_author_name        'Yuguang Ma'
_publ_contact_author_email       YGMA@JLU.EDU.CN

_publ_section_title              
;
Several Slice-like Organic Crystals Grown from
Physical Vapor Transport Method: Combining Atomic Force Microscopy and
X-ray Diffraction to Explore the Characteristic of Crystal Formation
;

# Attachment 'xzq06-10.cif'

data_xzq06-10
_database_code_depnum_ccdc_archive 'CCDC 634120'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        Trans,trans-2,5-Diphenyl-1,4-distyrylbenzene
_chemical_name_common            Trans-DPDSB
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55

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'

_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                   6.6687(13)
_cell_length_b                   8.0335(16)
_cell_length_c                   11.706(2)
_cell_angle_alpha                80.009(4)
_cell_angle_beta                 83.271(6)
_cell_angle_gamma                83.926(6)
_cell_volume                     611.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4631
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             230
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_T_max  1
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6085
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2779
_reflns_number_gt                1722
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0696P)²+0.0265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2779
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3581(2) 0.39715(19) 0.55964(12) 0.0500(4) Uani 1 1 d . . .
C2 C 0.3634(2) 0.43482(18) 0.43800(12) 0.0476(3) Uani 1 1 d . . .
C3 C 0.2346(2) 0.35247(19) 0.37533(13) 0.0529(4) Uani 1 1 d . . .
C4 C 0.0735(2) 0.2705(2) 0.41960(13) 0.0537(4) Uani 1 1 d . . .
C5 C -0.0424(2) 0.17753(18) 0.35591(12) 0.0505(4) Uani 1 1 d . . .
C6 C 0.0352(3) 0.1271(2) 0.24990(14) 0.0670(5) Uani 1 1 d . . .
C7 C -0.0823(3) 0.0455(3) 0.19096(17) 0.0773(5) Uani 1 1 d . . .
C8 C -0.2755(3) 0.0116(2) 0.23488(17) 0.0718(5) Uani 1 1 d . . .
C9 C -0.3529(3) 0.0566(2) 0.34064(18) 0.0699(5) Uani 1 1 d . . .
C10 C -0.2366(2) 0.1379(2) 0.40055(15) 0.0602(4) Uani 1 1 d . . .
C11 C 0.5099(2) 0.54203(17) 0.37777(11) 0.0478(4) Uani 1 1 d . . .
C12 C 0.5241(2) 0.59674(18) 0.24865(11) 0.0501(4) Uani 1 1 d . . .
C13 C 0.7072(3) 0.5776(2) 0.18029(14) 0.0634(4) Uani 1 1 d . . .
C14 C 0.7218(3) 0.6375(3) 0.06133(15) 0.0779(5) Uani 1 1 d . . .
C15 C 0.5532(3) 0.7154(3) 0.00980(15) 0.0817(6) Uani 1 1 d . . .
C16 C 0.3730(3) 0.7350(3) 0.07579(15) 0.0797(6) Uani 1 1 d . . .
C17 C 0.3563(3) 0.6766(2) 0.19463(14) 0.0645(5) Uani 1 1 d . . .
H1 H 0.258(2) 0.316(2) 0.6034(13) 0.068(5) Uiso 1 1 d . . .
H3 H 0.287(2) 0.3547(19) 0.2919(13) 0.056(4) Uiso 1 1 d . . .
H4 H 0.023(3) 0.272(2) 0.4993(15) 0.076(5) Uiso 1 1 d . . .
H6 H 0.180(3) 0.145(2) 0.2209(15) 0.085(6) Uiso 1 1 d . . .
H7 H -0.016(3) 0.015(2) 0.1179(17) 0.084(5) Uiso 1 1 d . . .
H8 H -0.360(3) -0.045(3) 0.1922(16) 0.092(6) Uiso 1 1 d . . .
H9 H -0.484(3) 0.034(3) 0.3729(17) 0.092(6) Uiso 1 1 d . . .
H10 H -0.296(3) 0.172(2) 0.4751(15) 0.077(5) Uiso 1 1 d . . .
H13 H 0.824(2) 0.522(2) 0.2200(12) 0.058(4) Uiso 1 1 d . . .
H14 H 0.846(3) 0.621(3) 0.0172(18) 0.104(7) Uiso 1 1 d . . .
H15 H 0.564(3) 0.760(3) -0.0728(19) 0.102(6) Uiso 1 1 d . . .
H16 H 0.250(3) 0.790(3) 0.0374(16) 0.090(6) Uiso 1 1 d . . .
H17 H 0.237(3) 0.691(2) 0.2379(15) 0.074(5) Uiso 1 1 d . . .

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
C1 0.0524(8) 0.0479(8) 0.0466(7) 0.0001(6) -0.0001(6) -0.0079(7)
C2 0.0468(8) 0.0460(8) 0.0469(7) -0.0016(6) -0.0014(6) -0.0030(6)
C3 0.0585(9) 0.0521(9) 0.0457(8) -0.0016(6) -0.0035(7) -0.0061(7)
C4 0.0520(8) 0.0574(9) 0.0496(8) -0.0067(7) -0.0010(7) -0.0036(7)
C5 0.0522(8) 0.0466(8) 0.0494(7) 0.0004(6) -0.0039(6) -0.0048(6)
C6 0.0594(10) 0.0823(12) 0.0609(10) -0.0168(8) 0.0023(8) -0.0136(9)
C7 0.0926(14) 0.0823(13) 0.0610(10) -0.0192(9) -0.0097(10) -0.0113(11)
C8 0.0798(13) 0.0556(10) 0.0835(12) -0.0051(9) -0.0283(11) -0.0110(9)
C9 0.0577(10) 0.0579(10) 0.0922(13) -0.0019(9) -0.0079(9) -0.0122(8)
C10 0.0587(9) 0.0523(9) 0.0665(10) -0.0043(7) 0.0021(8) -0.0090(7)
C11 0.0531(8) 0.0447(8) 0.0422(7) -0.0010(6) -0.0017(6) -0.0024(6)
C12 0.0585(9) 0.0462(8) 0.0436(7) -0.0017(6) -0.0010(6) -0.0088(6)
C13 0.0687(10) 0.0641(10) 0.0517(8) -0.0023(7) 0.0021(8) -0.0007(8)
C14 0.0829(13) 0.0873(14) 0.0541(9) -0.0060(9) 0.0168(9) -0.0005(11)
C15 0.0998(15) 0.0934(15) 0.0440(9) 0.0042(9) 0.0006(10) -0.0069(11)
C16 0.0858(13) 0.0922(14) 0.0540(10) 0.0098(9) -0.0145(9) -0.0024(11)
C17 0.0613(10) 0.0754(12) 0.0510(8) 0.0016(7) -0.0015(8) -0.0031(8)

_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
C1 C11 1.385(2) 2_666 ?
C1 C2 1.4005(19) . ?
C2 C11 1.414(2) . ?
C2 C3 1.467(2) . ?
C3 C4 1.326(2) . ?
C4 C5 1.470(2) . ?
C5 C10 1.387(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.383(3) . ?
C7 C8 1.367(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.383(2) . ?
C11 C1 1.385(2) 2_666 ?
C11 C12 1.4938(18) . ?
C12 C13 1.389(2) . ?
C12 C17 1.392(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.378(3) . ?
C15 C16 1.360(3) . ?
C16 C17 1.384(2) . ?

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
C11 C1 C2 123.15(13) 2_666 . ?
C1 C2 C11 117.62(13) . . ?
C1 C2 C3 120.73(13) . . ?
C11 C2 C3 121.39(13) . . ?
C4 C3 C2 127.31(14) . . ?
C3 C4 C5 125.79(14) . . ?
C10 C5 C6 117.68(15) . . ?
C10 C5 C4 119.92(14) . . ?
C6 C5 C4 122.40(14) . . ?
C7 C6 C5 120.35(17) . . ?
C8 C7 C6 121.10(18) . . ?
C7 C8 C9 119.42(18) . . ?
C8 C9 C10 120.00(18) . . ?
C9 C10 C5 121.41(17) . . ?
C1 C11 C2 119.22(12) 2_666 . ?
C1 C11 C12 118.38(13) 2_666 . ?
C2 C11 C12 122.37(12) . . ?
C13 C12 C17 118.28(14) . . ?
C13 C12 C11 120.95(13) . . ?
C17 C12 C11 120.68(14) . . ?
C14 C13 C12 120.60(17) . . ?
C15 C14 C13 120.02(19) . . ?
C16 C15 C14 119.95(17) . . ?
C15 C16 C17 120.71(18) . . ?
C16 C17 C12 120.44(18) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.038


