# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2010

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Tian, Wenjing'
_publ_contact_author_email       wjtian@jlu.edu.cn

_publ_section_title              
;
Solid State Emission Enhancement of 9,10-Distyrylanthracene
Derivatives and Amplified Spontaneous Emission from a Large
Single Crystal
;
loop_
_publ_author_name
'Bin Xu'
'Honghua Fang'
'Yujie Dong'
'Feipeng Chen'
'Qidai Chen'
;
Hongbo Sun
;
'Wenjing Tian'

# Attachment '- Rebuild.CIF'

data_dx
_database_code_depnum_ccdc_archive 'CCDC 774731'
#TrackingRef '- Rebuild.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H26'
_chemical_formula_sum            'C32 H26'
_chemical_formula_weight         410.53

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           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                   5.4103(11)
_cell_length_b                   9.7287(19)
_cell_length_c                   21.814(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.84(3)
_cell_angle_gamma                90.00
_cell_volume                     1144.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9709
_exptl_absorpt_correction_T_max  0.9968
_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10691
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2592
_reflns_number_gt                1016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_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^)+(0.0746P)^2^+0.0154P] 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         2592
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2362
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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 1.1130(7) 0.7980(5) 0.3508(2) 0.0952(16) Uani 1 1 d . . .
H1A H 1.0914 0.7017 0.3584 0.143 Uiso 1 1 calc R . .
H1B H 1.0883 0.8491 0.3874 0.143 Uiso 1 1 calc R . .
H1C H 1.2777 0.8140 0.3391 0.143 Uiso 1 1 calc R . .
C2 C 0.9260(7) 0.8439(5) 0.29930(19) 0.0662(12) Uani 1 1 d . . .
C3 C 0.9304(8) 0.7900(5) 0.2416(2) 0.0923(16) Uani 1 1 d . . .
H3 H 1.0507 0.7251 0.2344 0.111 Uiso 1 1 calc R . .
C4 C 0.7626(7) 0.8288(5) 0.19411(19) 0.0845(14) Uani 1 1 d . . .
H4 H 0.7712 0.7891 0.1556 0.101 Uiso 1 1 calc R . .
C5 C 0.5827(6) 0.9248(4) 0.20212(17) 0.0570(10) Uani 1 1 d . . .
C6 C 0.5792(8) 0.9800(5) 0.25989(18) 0.0803(13) Uani 1 1 d . . .
H6 H 0.4611 1.0461 0.2672 0.096 Uiso 1 1 calc R . .
C7 C 0.7478(8) 0.9391(5) 0.30742(19) 0.0822(14) Uani 1 1 d . . .
H7 H 0.7393 0.9780 0.3461 0.099 Uiso 1 1 calc R . .
C8 C 0.3999(7) 0.9672(4) 0.15272(17) 0.0610(11) Uani 1 1 d . . .
H8 H 0.2878 1.0346 0.1625 0.073 Uiso 1 1 calc R . .
C9 C 0.3761(6) 0.9213(4) 0.09642(17) 0.0539(10) Uani 1 1 d . . .
H9 H 0.4903 0.8556 0.0860 0.065 Uiso 1 1 calc R . .
C10 C 0.1849(5) 0.9633(4) 0.04732(14) 0.0440(9) Uani 1 1 d . . .
C11 C 0.0077(5) 0.8669(3) 0.02434(15) 0.0430(8) Uani 1 1 d . . .
C12 C 0.0052(6) 0.7304(4) 0.04763(18) 0.0563(10) Uani 1 1 d . . .
H12 H 0.1274 0.7038 0.0778 0.068 Uiso 1 1 calc R . .
C13 C -0.1694(7) 0.6384(4) 0.02719(19) 0.0690(12) Uani 1 1 d . . .
H13 H -0.1650 0.5495 0.0430 0.083 Uiso 1 1 calc R . .
C14 C 0.1798(5) 1.0956(4) 0.02274(15) 0.0455(9) Uani 1 1 d . . .
C15 C 0.3619(6) 1.1958(4) 0.04153(18) 0.0569(10) Uani 1 1 d . . .
H15 H 0.4886 1.1724 0.0712 0.068 Uiso 1 1 calc R . .
C16 C 0.3567(7) 1.3239(4) 0.01769(19) 0.0685(12) Uani 1 1 d . . .
H16 H 0.4781 1.3872 0.0312 0.082 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
C1 0.073(3) 0.141(4) 0.066(3) 0.028(3) -0.028(2) -0.005(3)
C2 0.055(2) 0.091(3) 0.049(3) 0.015(2) -0.0168(19) -0.007(2)
C3 0.075(3) 0.134(4) 0.063(3) -0.005(3) -0.024(2) 0.030(3)
C4 0.073(3) 0.125(4) 0.052(3) -0.008(3) -0.017(2) 0.025(3)
C5 0.054(2) 0.073(3) 0.041(2) 0.0061(19) -0.0128(18) 0.0012(19)
C6 0.091(3) 0.099(3) 0.047(3) -0.008(2) -0.018(2) 0.026(3)
C7 0.093(3) 0.106(4) 0.043(3) -0.005(2) -0.020(2) 0.005(3)
C8 0.060(2) 0.072(3) 0.049(3) -0.002(2) -0.010(2) 0.007(2)
C9 0.0417(18) 0.067(2) 0.050(2) 0.004(2) -0.0106(18) 0.0002(17)
C10 0.0421(18) 0.049(2) 0.039(2) -0.0009(17) -0.0069(16) -0.0030(15)
C11 0.0403(18) 0.046(2) 0.041(2) 0.0001(17) -0.0053(15) 0.0000(15)
C12 0.054(2) 0.055(3) 0.058(2) 0.003(2) -0.0055(19) 0.0016(18)
C13 0.077(3) 0.055(3) 0.072(3) 0.007(2) -0.009(2) -0.013(2)
C14 0.0402(18) 0.055(2) 0.039(2) -0.0031(18) -0.0066(15) -0.0077(16)
C15 0.049(2) 0.068(3) 0.051(2) -0.003(2) -0.0094(17) -0.0124(19)
C16 0.074(3) 0.062(3) 0.066(3) -0.001(2) -0.012(2) -0.025(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
C1 C2 1.514(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.360(6) . ?
C2 C3 1.365(6) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(5) . ?
C5 C8 1.460(5) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.303(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.482(4) . ?
C9 H9 0.9300 . ?
C10 C14 1.394(4) . ?
C10 C11 1.403(4) . ?
C11 C12 1.422(5) . ?
C11 C14 1.429(4) 3_575 ?
C12 C13 1.350(5) . ?
C12 H12 0.9300 . ?
C13 C16 1.398(5) 3_575 ?
C13 H13 0.9300 . ?
C14 C15 1.422(4) . ?
C14 C11 1.429(4) 3_575 ?
C15 C16 1.349(5) . ?
C15 H15 0.9300 . ?
C16 C13 1.398(5) 3_575 ?
C16 H16 0.9300 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 116.7(4) . . ?
C7 C2 C1 122.8(4) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C8 122.9(4) . . ?
C6 C5 C8 120.4(4) . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 122.0(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C5 127.3(4) . . ?
C9 C8 H8 116.4 . . ?
C5 C8 H8 116.4 . . ?
C8 C9 C10 126.4(4) . . ?
C8 C9 H9 116.8 . . ?
C10 C9 H9 116.8 . . ?
C14 C10 C11 119.3(3) . . ?
C14 C10 C9 121.5(3) . . ?
C11 C10 C9 119.2(3) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 C14 120.6(3) . 3_575 ?
C12 C11 C14 117.9(3) . 3_575 ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C16 120.2(4) . 3_575 ?
C12 C13 H13 119.9 . . ?
C16 C13 H13 119.9 3_575 . ?
C10 C14 C15 122.1(3) . . ?
C10 C14 C11 120.2(3) . 3_575 ?
C15 C14 C11 117.7(3) . 3_575 ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C13 120.2(4) . 3_575 ?
C15 C16 H16 119.9 . . ?
C13 C16 H16 119.9 3_575 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.038