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_7126969
_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 Si1'
_chemical_formula_sum            'C24 H12 Br4 Si'
_chemical_formula_weight         648.07
_chemical_name_common            3,3?6,6?-tetrabromo-9,9?-spriosilabifluorene
_chemical_name_systematic        3,3?6,6?-tetrabromo-9,9?-spriosilabifluorene
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-05-30T15:04:12-00:00
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3068(2)
_cell_length_b                   14.7409(2)
_cell_length_c                   28.6394(4)
_cell_measurement_reflns_used    57818
_cell_measurement_temperature    106(8)
_cell_measurement_theta_max      66.966
_cell_measurement_theta_min      5.273
_cell_measurement_wavelength     1.54182
_cell_volume                     4351.23(12)
_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
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        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, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0004531
_diffrn_orient_matrix_UB_12      -0.0916969
_diffrn_orient_matrix_UB_13      -0.0257758
_diffrn_orient_matrix_UB_21      0.0004983
_diffrn_orient_matrix_UB_22      0.0500492
_diffrn_orient_matrix_UB_23      -0.0472152
_diffrn_orient_matrix_UB_31      0.1495257
_diffrn_orient_matrix_UB_32      -0.0003762
_diffrn_orient_matrix_UB_33      0.0000854
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54182
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            94225
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.083
_diffrn_reflns_theta_max         67.083
_diffrn_reflns_theta_min         5.288
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.622
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.28753
_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    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.06
_refine_ls_extinction_coef       0.000088(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+4.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0446
_reflns_Friedel_coverage         0
_reflns_number_gt                3787
_reflns_number_total             3867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02767g2.cif
_cod_data_source_block           aav_tas_c24h12sibr4_x2_cu3
_cod_depositor_comments
'Adding full bibliography for 7126968--7126969.cif.'
_cod_database_code               7126969