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_7219200
_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         'C126 H194 N2 O32 Si16, 2(C H Cl3)'
_chemical_formula_sum            'C128 H196 Cl6 N2 O32 Si16'
_chemical_formula_weight         2937.01
_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                87.099(7)
_cell_angle_beta                 82.157(6)
_cell_angle_gamma                83.536(6)
_cell_formula_units_Z            2
_cell_length_a                   10.975(4)
_cell_length_b                   21.227(7)
_cell_length_c                   34.042(10)
_cell_measurement_reflns_used    599
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      29.807
_cell_measurement_theta_min      4.463
_cell_volume                     7802(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      196(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_sigmaI/netI    0.6544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            38909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1641
_refine_ls_number_reflns         27089
_refine_ls_number_restraints     885
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.4307
_refine_ls_R_factor_gt           0.1564
_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^)+(0.1964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3682
_refine_ls_wR_factor_ref         0.4661
_reflns_number_gt                4082
_reflns_number_total             27089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02392g2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7219200--7219202.cif.'
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7219200