Accessing new microporous polyspirobifluorenes via a C/Si switch.
Nesmelov, Andrei; Lee, David; Bejger, Christopher; Kocherga, Margaret; Lyles, Zachary; Greenier, Madeline K.; Vitallo, Ashley Ariel; Kaouk, Ghallia; Jones, Daniel S.; Schmedake, Thomas A.; Chemical communications (Cambridge, England) 56 (2020) 9846–9849; doi:10.1039/d0cc02767g

data_7126968
_publ_section_title
;
 Accessing new microporous polyspirobifluorenes via a C/Si switch.
;
_journal_issue                   68
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9846
_journal_page_last               9849
_journal_paper_doi               10.1039/d0cc02767g
_journal_volume                  56
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H12 Br4 Si, C7 H8'
_chemical_formula_sum            'C31 H20 Br4 Si'
_chemical_formula_weight         740.2
_chemical_name_common            2,2?,7,7?-tetrabromo-9,9?-spriosilabifluorene
_chemical_name_systematic        2,2?,7,7?-tetrabromo-9,9?-spriosilabifluorene
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2015-06-22T15:57:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                74.098(5)
_cell_angle_beta                 80.106(6)
_cell_angle_gamma                83.183(5)
_cell_formula_units_Z            2
_cell_length_a                   11.1507(8)
_cell_length_b                   11.5156(6)
_cell_length_c                   11.6809(8)
_cell_measurement_reflns_used    7296
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.994
_cell_measurement_theta_min      3.949
_cell_measurement_wavelength     1.54184
_cell_volume                     1416.99(16)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0899079
_diffrn_orient_matrix_UB_12      -0.0879713
_diffrn_orient_matrix_UB_13      0.0856541
_diffrn_orient_matrix_UB_21      0.0580781
_diffrn_orient_matrix_UB_22      -0.1011779
_diffrn_orient_matrix_UB_23      -0.0596624
_diffrn_orient_matrix_UB_31      0.0912406
_diffrn_orient_matrix_UB_32      -0.0385373
_diffrn_orient_matrix_UB_33      0.0912084
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14024
_diffrn_reflns_theta_full        67.17
_diffrn_reflns_theta_max         67.17
_diffrn_reflns_theta_min         3.98
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.476
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.55373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.6076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4666
_reflns_number_total             5027
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0cc02767g2.cif
_cod_data_source_block           gk_27-tbssbf_x6_cu1
_cod_depositor_comments
'Adding full bibliography for 7126968--7126969.cif.'
_cod_database_code               7126968