Bis-phenylethynyl polyhedral oligomeric silsesquioxanes: new high-temperature, processable thermosetting materials
Moore, Levi M. J.; Zavala, Jacob J.; Lamb, Jason T.; Reams, Josiah T.; Yandek, Gregory R.; Guenthner, Andrew J.; Haddad, Timothy S.; Ghiassi, Kamran B.; RSC Advances 8 (2018) 27400–; doi:10.1039/C8RA05954C

data_7231270
_publ_section_title
;
 Bis-phenylethynyl polyhedral oligomeric silsesquioxanes: new
 high-temperature, processable thermosetting materials
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              27400
_journal_paper_doi               10.1039/C8RA05954C
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C78 H64 O14 Si10, 7(C6 H6)'
_chemical_formula_sum            'C120 H106 O14 Si10'
_chemical_formula_weight         2052.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.5842(14)
_cell_angle_beta                 97.1583(15)
_cell_angle_gamma                103.2582(18)
_cell_formula_units_Z            1
_cell_length_a                   10.7786(4)
_cell_length_b                   15.4840(5)
_cell_length_c                   18.0102(6)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.46
_cell_measurement_theta_min      3.17
_cell_volume                     2689.10(17)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84678
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.853
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.4705
_exptl_absorpt_correction_T_min  0.3145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             1078
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.6363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9574
_reflns_number_total             10474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra05954c2.cif
_cod_data_source_block           kbg326
_cod_original_cell_volume        2689.10(16)
_cod_database_code               7231270
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.732
_shelx_res_checksum              92789