#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/53/1515336.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_1515336
loop_
_publ_author_name
'Hu, Rongrong'
'Lam, Jacky W. Y.'
'Liu, Jianzhao'
'Sung, Herman H. Y.'
'Williams, Ian D.'
'Yue, Zhounan'
'Wong, Kam Sing'
'Yuen, Matthew M. F.'
'Tang, Ben Zhong'
_publ_section_title
;
 Hyperbranched conjugated poly(tetraphenylethene): synthesis,
 aggregation-induced emission, fluorescent photopatterning, optical
 limiting and explosive detection
;
_journal_issue                   6
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1481
_journal_paper_doi               10.1039/c2py20057k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C30 H20'
_chemical_formula_weight         380.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.11(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.918(14)
_cell_length_b                   5.5926(18)
_cell_length_c                   19.778(9)
_cell_measurement_reflns_used    930
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.49
_cell_measurement_theta_min      4.44
_cell_volume                     2211(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4861
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0613
_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
[0.00000+1.00000exp(0.30(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+0.0000*P+(0.0130P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                798
_reflns_number_total             1790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2py20057k.txt
_cod_data_source_block           rong10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2211.4(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.46620(16) 0.3462(4) 0.23427(16) 0.0507(10) Uani 1 1 d .
C11 C 0.41634(18) 0.3210(4) 0.27326(15) 0.0518(10) Uani 1 1 d .
C12 C 0.36146(18) 0.4741(5) 0.26309(17) 0.0589(10) Uani 1 1 d .
H12A H 0.3563 0.6010 0.2300 0.071 Uiso 1 1 calc R
C13 C 0.31415(18) 0.4488(5) 0.29929(17) 0.0605(11) Uani 1 1 d .
H13A H 0.2785 0.5603 0.2924 0.073 Uiso 1 1 calc R
C14 C 0.31950(19) 0.2586(5) 0.34568(16) 0.0554(10) Uani 1 1 d .
C15 C 0.3731(2) 0.1053(5) 0.35599(18) 0.0715(12) Uani 1 1 d .
H15A H 0.3776 -0.0237 0.3883 0.086 Uiso 1 1 calc R
C16 C 0.4200(2) 0.1340(5) 0.32093(18) 0.0675(12) Uani 1 1 d .
H16A H 0.4560 0.0237 0.3292 0.081 Uiso 1 1 calc R
C17 C 0.2699(2) 0.2260(6) 0.3822(2) 0.0663(12) Uani 1 1 d .
C18 C 0.2300(2) 0.1902(6) 0.41164(19) 0.0793(14) Uani 1 1 d .
H18 H 0.1976 0.1612 0.4357 0.095 Uiso 1 1 calc R
C21 C 0.43836(17) 0.3619(4) 0.15467(15) 0.0547(10) Uani 1 1 d .
C22 C 0.45900(17) 0.5401(4) 0.11779(16) 0.0622(11) Uani 1 1 d .
H22A H 0.4908 0.6551 0.1424 0.075 Uiso 1 1 calc R
C23 C 0.43335(19) 0.5521(5) 0.04442(17) 0.0697(12) Uani 1 1 d .
H23A H 0.4480 0.6741 0.0190 0.084 Uiso 1 1 calc R
C24 C 0.38682(19) 0.3871(5) 0.00876(17) 0.0761(13) Uani 1 1 d .
H24A H 0.3693 0.3950 -0.0413 0.091 Uiso 1 1 calc R
C25 C 0.3658(2) 0.2120(5) 0.04545(17) 0.0751(12) Uani 1 1 d .
H25A H 0.3343 0.0967 0.0205 0.090 Uiso 1 1 calc R
C26 C 0.39002(18) 0.2002(4) 0.11905(15) 0.0648(11) Uani 1 1 d .
H26A H 0.3736 0.0828 0.1444 0.078 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) 0.0369(12) 0.038(2) 0.0002(11) 0.010(2) -0.0022(14)
C11 0.066(3) 0.0413(13) 0.0377(19) 0.0005(12) -0.0017(18) -0.0011(16)
C12 0.071(3) 0.0576(16) 0.040(2) 0.0099(13) 0.004(2) 0.0038(18)
C13 0.067(3) 0.0574(15) 0.047(2) 0.0055(15) 0.001(2) 0.0040(18)
C14 0.067(3) 0.0564(15) 0.0342(19) -0.0019(13) 0.0019(19) -0.0076(17)
C15 0.102(4) 0.0501(16) 0.059(3) 0.0150(15) 0.019(2) 0.001(2)
C16 0.090(4) 0.0444(15) 0.070(3) 0.0152(14) 0.026(2) 0.0068(17)
C17 0.081(4) 0.0682(19) 0.041(2) 0.0045(16) 0.005(2) -0.010(2)
C18 0.086(4) 0.091(2) 0.047(3) 0.0040(19) -0.003(2) -0.016(2)
C21 0.078(3) 0.0439(13) 0.0365(19) 0.0016(12) 0.0085(17) 0.0046(15)
C22 0.079(3) 0.0502(14) 0.050(2) 0.0033(13) 0.009(2) 0.0021(16)
C23 0.094(3) 0.0616(16) 0.051(2) 0.0172(15) 0.018(2) 0.0136(19)
C24 0.113(4) 0.0608(16) 0.042(2) 0.0037(15) 0.004(2) 0.021(2)
C25 0.110(4) 0.0579(16) 0.045(2) -0.0129(15) 0.002(2) 0.0020(18)
C26 0.096(3) 0.0514(15) 0.039(2) -0.0018(13) 0.006(2) -0.0072(17)
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
C1 C1 C11 123.9(4) 2_655
C1 C1 C21 120.3(4) 2_655
C11 C1 C21 115.8(3) .
C16 C11 C12 115.8(4) .
C16 C11 C1 121.2(3) .
C12 C11 C1 122.9(3) .
C13 C12 C11 122.9(3) .
C14 C13 C12 119.2(3) .
C15 C14 C13 118.6(4) .
C15 C14 C17 121.5(3) .
C13 C14 C17 119.9(3) .
C16 C15 C14 121.7(3) .
C15 C16 C11 121.8(4) .
C18 C17 C14 177.4(4) .
C22 C21 C26 119.9(3) .
C22 C21 C1 120.6(3) .
C26 C21 C1 119.5(3) .
C21 C22 C23 120.1(3) .
C24 C23 C22 120.0(3) .
C25 C24 C23 119.9(3) .
C24 C25 C26 120.9(3) .
C21 C26 C25 119.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.367(6) 2_655
C1 C11 1.475(4) .
C1 C21 1.512(4) .
C11 C16 1.395(4) .
C11 C12 1.398(4) .
C12 C13 1.389(4) .
C13 C14 1.387(4) .
C14 C15 1.379(4) .
C14 C17 1.439(6) .
C15 C16 1.366(5) .
C17 C18 1.167(5) .
C21 C22 1.378(4) .
C21 C26 1.385(4) .
C22 C23 1.393(4) .
C23 C24 1.376(4) .
C24 C25 1.366(4) .
C25 C26 1.395(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C1 C1 C11 C16 -51.7(3) 2_655
C21 C1 C11 C16 125.7(3) .
C1 C1 C11 C12 131.1(2) 2_655
C21 C1 C11 C12 -51.6(3) .
C16 C11 C12 C13 1.9(4) .
C1 C11 C12 C13 179.3(3) .
C11 C12 C13 C14 -2.6(5) .
C12 C13 C14 C15 2.1(4) .
C12 C13 C14 C17 -178.3(3) .
C13 C14 C15 C16 -1.1(5) .
C17 C14 C15 C16 179.3(3) .
C14 C15 C16 C11 0.5(5) .
C12 C11 C16 C15 -0.8(5) .
C1 C11 C16 C15 -178.3(3) .
C15 C14 C17 C18 -33(10) .
C13 C14 C17 C18 148(10) .
C1 C1 C21 C22 -51.9(3) 2_655
C11 C1 C21 C22 130.6(3) .
C1 C1 C21 C26 130.3(3) 2_655
C11 C1 C21 C26 -47.2(4) .
C26 C21 C22 C23 -2.6(5) .
C1 C21 C22 C23 179.6(3) .
C21 C22 C23 C24 0.7(5) .
C22 C23 C24 C25 0.1(5) .
C23 C24 C25 C26 1.2(6) .
C22 C21 C26 C25 3.8(5) .
C1 C21 C26 C25 -178.4(3) .
C24 C25 C26 C21 -3.1(5) .
