# 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 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^)+(0.0696P)^2^+0.0265P] 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 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