#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/59/7205931.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205931
loop_
_publ_author_name
'Zhao, Zujin'
'Chen, Shuming'
'Lam, Jacky W. Y.'
'Wang, Zhiming'
'Lu, Ping'
'Mahtab, Faisal'
'Sung, Herman H. Y.'
'Williams, Ian D.'
'Ma, Yuguang'
'Kwok, Hoi Sing'
'Tang, Ben Zhong'
_publ_section_title
;
 Pyrene-substituted ethenes: aggregation-enhanced excimer emission and
 highly efficient electroluminescence
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7210
_journal_paper_doi               10.1039/c0jm04449k
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C36 H24'
_chemical_formula_weight         456.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.674(5)
_cell_angle_beta                 105.479(6)
_cell_angle_gamma                94.841(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5346(6)
_cell_length_b                   9.5932(6)
_cell_length_c                   13.9476(9)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.31
_cell_measurement_theta_min      3.31
_cell_volume                     1212.24(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6354
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3186
_reflns_number_total             4112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm04449k.txt
_cod_data_source_block           zhao39cult
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1212.24(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.63119(13) 0.52058(13) 0.23015(9) 0.0339(3) Uani 1 1 d . . .
C2 C 0.63727(13) 0.40136(13) 0.17042(9) 0.0339(3) Uani 1 1 d . . .
C11 C 0.51824(14) 0.53872(13) 0.28597(9) 0.0351(3) Uani 1 1 d . . .
C12 C 0.47979(15) 0.43693(15) 0.34159(9) 0.0413(3) Uani 1 1 d . . .
H12A H 0.5280 0.3542 0.3462 0.050 Uiso 1 1 calc R . .
C13 C 0.37168(17) 0.45598(16) 0.39012(11) 0.0491(4) Uani 1 1 d . . .
H13A H 0.3463 0.3861 0.4276 0.059 Uiso 1 1 calc R . .
C14 C 0.30091(17) 0.57562(17) 0.38430(11) 0.0530(4) Uani 1 1 d . . .
H14A H 0.2256 0.5871 0.4164 0.064 Uiso 1 1 calc R . .
C15 C 0.33988(17) 0.67907(17) 0.33149(12) 0.0537(4) Uani 1 1 d . . .
H15A H 0.2925 0.7623 0.3282 0.064 Uiso 1 1 calc R . .
C16 C 0.44850(15) 0.66060(15) 0.28331(10) 0.0433(3) Uani 1 1 d . . .
H16A H 0.4757 0.7324 0.2479 0.052 Uiso 1 1 calc R . .
C21 C 0.52900(14) 0.27069(13) 0.14721(9) 0.0334(3) Uani 1 1 d . . .
C22 C 0.37825(14) 0.27619(14) 0.12350(9) 0.0358(3) Uani 1 1 d . . .
H22A H 0.3411 0.3648 0.1200 0.043 Uiso 1 1 calc R . .
C23 C 0.28228(15) 0.15299(14) 0.10499(10) 0.0405(3) Uani 1 1 d . . .
H23A H 0.1798 0.1582 0.0901 0.049 Uiso 1 1 calc R . .
C24 C 0.33367(17) 0.02311(15) 0.10794(11) 0.0466(3) Uani 1 1 d . . .
H24A H 0.2672 -0.0606 0.0966 0.056 Uiso 1 1 calc R . .
C25 C 0.48215(17) 0.01539(15) 0.12740(11) 0.0472(4) Uani 1 1 d . . .
H25A H 0.5181 -0.0740 0.1275 0.057 Uiso 1 1 calc R . .
C26 C 0.57910(15) 0.13851(14) 0.14679(10) 0.0399(3) Uani 1 1 d . . .
H26A H 0.6813 0.1324 0.1600 0.048 Uiso 1 1 calc R . .
C31 C 0.76001(14) 0.38805(13) 0.12293(9) 0.0350(3) Uani 1 1 d . . .
C32 C 0.90495(15) 0.40088(14) 0.18038(10) 0.0391(3) Uani 1 1 d . . .
H32A H 0.9281 0.4235 0.2514 0.047 Uiso 1 1 calc R . .
C33 C 1.01655(15) 0.38104(15) 0.13547(11) 0.0447(3) Uani 1 1 d . . .
H33A H 1.1152 0.3889 0.1757 0.054 Uiso 1 1 calc R . .
C34 C 0.98399(16) 0.34972(14) 0.03169(11) 0.0446(3) Uani 1 1 d . . .
H34A H 1.0603 0.3365 0.0008 0.053 Uiso 1 1 calc R . .
C35 C 0.84066(16) 0.33791(14) -0.02647(10) 0.0437(3) Uani 1 1 d . . .
H35A H 0.8184 0.3174 -0.0976 0.052 Uiso 1 1 calc R . .
C36 C 0.72868(15) 0.35592(14) 0.01846(10) 0.0402(3) Uani 1 1 d . . .
H36A H 0.6300 0.3464 -0.0221 0.048 Uiso 1 1 calc R . .
C41 C 0.73740(13) 0.64968(13) 0.23891(9) 0.0329(3) Uani 1 1 d . . .
C42 C 0.84670(13) 0.70154(13) 0.32966(9) 0.0327(3) Uani 1 1 d . . .
C43 C 0.86325(15) 0.63590(14) 0.41877(9) 0.0374(3) Uani 1 1 d . . .
H43A H 0.7958 0.5569 0.4182 0.045 Uiso 1 1 calc R . .
C44 C 0.97279(16) 0.68384(14) 0.50364(10) 0.0405(3) Uani 1 1 d . . .
H44A H 0.9793 0.6386 0.5615 0.049 Uiso 1 1 calc R . .
C45 C 1.07935(15) 0.80139(14) 0.50828(10) 0.0395(3) Uani 1 1 d . . .
C46 C 1.06566(14) 0.87006(13) 0.42195(10) 0.0366(3) Uani 1 1 d . . .
C47 C 0.94888(14) 0.82138(13) 0.33293(9) 0.0338(3) Uani 1 1 d . . .
C48 C 0.93705(15) 0.89000(14) 0.24647(10) 0.0389(3) Uani 1 1 d . . .
C49 C 0.82540(15) 0.83802(14) 0.15952(10) 0.0408(3) Uani 1 1 d . . .
H49A H 0.8146 0.8847 0.1020 0.049 Uiso 1 1 calc R . .
C50 C 0.72944(15) 0.71873(14) 0.15554(10) 0.0380(3) Uani 1 1 d . . .
H50A H 0.6566 0.6834 0.0943 0.046 Uiso 1 1 calc R . .
C51 C 1.19731(17) 0.84817(16) 0.59352(12) 0.0508(4) Uani 1 1 d . . .
H51A H 1.2076 0.8023 0.6514 0.061 Uiso 1 1 calc R . .
C52 C 1.29923(18) 0.96048(18) 0.59452(13) 0.0582(4) Uani 1 1 d . . .
H52A H 1.3789 0.9906 0.6530 0.070 Uiso 1 1 calc R . .
C53 C 1.28618(17) 1.02909(16) 0.51131(12) 0.0548(4) Uani 1 1 d . . .
H53A H 1.3569 1.1061 0.5134 0.066 Uiso 1 1 calc R . .
C54 C 1.17044(16) 0.98685(15) 0.42409(11) 0.0449(3) Uani 1 1 d . . .
C55 C 1.15343(17) 1.05457(15) 0.33597(12) 0.0522(4) Uani 1 1 d . . .
H55A H 1.2220 1.1327 0.3365 0.063 Uiso 1 1 calc R . .
C56 C 1.04198(17) 1.00960(15) 0.25216(11) 0.0488(4) Uani 1 1 d . . .
H56A H 1.0327 1.0582 0.1956 0.059 Uiso 1 1 calc R . .
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'
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 C11 124.54(11) . . ?
C2 C1 C41 119.80(11) . . ?
C11 C1 C41 115.56(10) . . ?
C1 C2 C31 121.27(11) . . ?
C1 C2 C21 125.00(11) . . ?
C31 C2 C21 113.71(10) . . ?
C16 C11 C12 118.21(12) . . ?
C16 C11 C1 119.57(12) . . ?
C12 C11 C1 122.22(12) . . ?
C13 C12 C11 120.46(14) . . ?
C14 C13 C12 120.47(14) . . ?
C13 C14 C15 119.87(13) . . ?
C14 C15 C16 119.76(15) . . ?
C15 C16 C11 121.18(14) . . ?
C26 C21 C22 118.19(12) . . ?
C26 C21 C2 119.53(12) . . ?
C22 C21 C2 122.26(12) . . ?
C23 C22 C21 120.33(13) . . ?
C24 C23 C22 120.81(13) . . ?
C23 C24 C25 119.58(13) . . ?
C24 C25 C26 119.91(14) . . ?
C25 C26 C21 121.09(13) . . ?
C32 C31 C36 118.60(12) . . ?
C32 C31 C2 121.60(11) . . ?
C36 C31 C2 119.74(12) . . ?
C33 C32 C31 120.85(13) . . ?
C32 C33 C34 119.95(13) . . ?
C35 C34 C33 119.88(13) . . ?
C34 C35 C36 120.23(13) . . ?
C35 C36 C31 120.48(13) . . ?
C50 C41 C42 119.13(12) . . ?
C50 C41 C1 119.40(11) . . ?
C42 C41 C1 121.47(11) . . ?
C41 C42 C47 119.29(12) . . ?
C41 C42 C43 122.66(11) . . ?
C47 C42 C43 118.01(11) . . ?
C44 C43 C42 121.62(12) . . ?
C43 C44 C45 121.61(13) . . ?
C51 C45 C46 119.09(13) . . ?
C51 C45 C44 122.49(14) . . ?
C46 C45 C44 118.40(12) . . ?
C45 C46 C47 120.15(12) . . ?
C45 C46 C54 119.70(13) . . ?
C47 C46 C54 120.15(13) . . ?
C48 C47 C46 119.70(12) . . ?
C48 C47 C42 120.10(12) . . ?
C46 C47 C42 120.17(12) . . ?
C49 C48 C47 118.78(12) . . ?
C49 C48 C56 122.56(13) . . ?
C47 C48 C56 118.66(13) . . ?
C50 C49 C48 120.97(13) . . ?
C49 C50 C41 121.67(12) . . ?
C52 C51 C45 120.80(16) . . ?
C53 C52 C51 120.62(15) . . ?
C52 C53 C54 121.02(14) . . ?
C53 C54 C46 118.76(15) . . ?
C53 C54 C55 122.77(14) . . ?
C46 C54 C55 118.47(13) . . ?
C56 C55 C54 121.39(13) . . ?
C55 C56 C48 121.59(14) . . ?
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 1.3494(17) . ?
C1 C11 1.4979(17) . ?
C1 C41 1.5037(17) . ?
C2 C31 1.4980(17) . ?
C2 C21 1.5003(17) . ?
C11 C16 1.3924(19) . ?
C11 C12 1.3990(19) . ?
C12 C13 1.3891(19) . ?
C13 C14 1.379(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.389(2) . ?
C21 C26 1.3922(19) . ?
C21 C22 1.3933(18) . ?
C22 C23 1.3861(18) . ?
C23 C24 1.378(2) . ?
C24 C25 1.379(2) . ?
C25 C26 1.3895(19) . ?
C31 C32 1.3872(18) . ?
C31 C36 1.3982(18) . ?
C32 C33 1.3868(19) . ?
C33 C34 1.387(2) . ?
C34 C35 1.378(2) . ?
C35 C36 1.3877(19) . ?
C41 C50 1.3919(18) . ?
C41 C42 1.4134(17) . ?
C42 C47 1.4311(18) . ?
C42 C43 1.4354(18) . ?
C43 C44 1.3550(18) . ?
C44 C45 1.4362(19) . ?
C45 C51 1.3988(19) . ?
C45 C46 1.4198(19) . ?
C46 C47 1.4279(18) . ?
C46 C54 1.4289(19) . ?
C47 C48 1.4230(19) . ?
C48 C49 1.3904(19) . ?
C48 C56 1.4375(19) . ?
C49 C50 1.3897(19) . ?
C51 C52 1.385(2) . ?
C52 C53 1.382(2) . ?
C53 C54 1.398(2) . ?
C54 C55 1.434(2) . ?
C55 C56 1.351(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26946738
