Hyperbranched conjugated poly(tetraphenylethene): synthesis, aggregation-induced emission, fluorescent photopatterning, optical limiting and explosive detection
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; Polymer Chemistry 3 (2012) 1481–; doi:10.1039/c2py20057k

data_1515335
_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'
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_space_group_IT_number           19
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_cell_angle_beta                 90.00
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_cell_formula_units_Z            4
_cell_length_a                   9.32330(10)
_cell_length_b                   14.8844(2)
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_cell_measurement_temperature    173(2)
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_cell_volume                     2209.95(5)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0258
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15917
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.44
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.083
_refine_diff_density_min         -0.096
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2089
_reflns_number_total             2238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2py20057k.txt
_cod_data_source_block           rong11cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1515335