Hyperbranched Conjugated Polysiloles: Synthesis, Structure, Aggregation-Enhanced Emission, Multicolor Fluorescent Photopatterning, and Superamplified Detection of Explosives
Liu, Jianzhao; Zhong, Yongchun; Lam, Jacky W. Y.; Lu, Ping; Hong, Yuning; Yu, Yong; Yue, Yanan; Faisal, Mahtab; Sung, Herman H. Y.; Williams, Ian D.; Wong, Kam Sing; Tang, Ben Zhong; Macromolecules 43 (2010) 4921–; doi:10.1021/ma902432m

data_1502783
_publ_section_title
;
 Hyperbranched Conjugated Polysiloles: Synthesis, Structure,
 Aggregation-Enhanced Emission, Multicolor Fluorescent Photopatterning,
 and Superamplified Detection of Explosives
;
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              4921
_journal_paper_doi               10.1021/ma902432m
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'C50 H62 Si3'
_chemical_formula_weight         747.27
_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                107.042(3)
_cell_angle_beta                 91.713(3)
_cell_angle_gamma                115.539(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4453(4)
_cell_length_b                   13.3899(4)
_cell_length_c                   16.7988(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2375.00(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20507
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8351
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                6758
_reflns_number_total             8351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma902432m_si_002.cif
_cod_data_source_block           jian1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2375.00(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502783