Synthesis and aggregation properties of a series of dumbbell polyhedral oligosilsesquioxane-perylene diimide triads
Zhang, Ying; Zhang, Liangliang; Liu, Heyuan; Sun, Di; Li, Xiyou; CrystEngComm 17 (2015) 1453–; doi:10.1039/C4CE02392G

data_7219202
_publ_section_title
;
 Synthesis and aggregation properties of a series of dumbbell polyhedral
 oligosilsesquioxane-perylene diimide triads
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1453
_journal_paper_doi               10.1039/C4CE02392G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C86 H146 N2 O28 Si16'
_chemical_formula_sum            'C86 H146 N2 O28 Si16'
_chemical_formula_weight         2105.49
_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
_audit_update_record
;
2014-12-29 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.5313(16)
_cell_angle_beta                 81.6042(18)
_cell_angle_gamma                83.2088(17)
_cell_formula_units_Z            2
_cell_length_a                   11.3824(2)
_cell_length_b                   21.8344(4)
_cell_length_c                   23.7734(5)
_cell_measurement_reflns_used    28096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.65
_cell_measurement_theta_min      3.76
_cell_volume                     5798.40(19)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60760
_diffrn_reflns_theta_full        70.65
_diffrn_reflns_theta_max         70.65
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         21454
_refine_ls_number_restraints     608
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.3009
_refine_ls_R_factor_gt           0.2148
_refine_ls_shift/su_max          6.113
_refine_ls_shift/su_mean         0.166
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1280P)^2^+81.0370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5006
_refine_ls_wR_factor_ref         0.5282
_reflns_number_gt                13017
_reflns_number_total             21454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02392g2.cif
_cod_data_source_block           lxy-01-abs
_cod_depositor_comments
'Adding full bibliography for 7219200--7219202.cif.'
_cod_original_cell_volume        5798.4(2)
_cod_database_code               7219202