Hexaphenylbenzene-based polymers of intrinsic microporosity
Rhys Short; Mariolino Carta; C. Grazia Bezzu; Detlev Fritsch; Benson Kariuki; Neil B. McKeown; Chem. Commun. 47 (2011) 6822–; doi:10.1039/c1cc11717c

data_7106530
_publ_section_title
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 Hexaphenylbenzene-based polymers of intrinsic microporosity
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              6822
_journal_paper_doi               10.1039/c1cc11717c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C100 H52 N4 O8, 1.25(C H Cl3), 0.5(C H4 O), 7(H2 O)'
_chemical_formula_sum            'C101.75 H69.25 Cl3.75 N4 O15.5'
_chemical_formula_weight         1728.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.3119(12)
_cell_length_b                   25.9637(8)
_cell_length_c                   15.3295(4)
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      1.47
_cell_volume                     19558.9(9)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD 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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13685
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9324
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7164
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.644
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.646
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.1494
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3863
_refine_ls_wR_factor_ref         0.4199
_reflns_number_gt                6555
_reflns_number_total             9296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11717c.txt
_cod_data_source_block           nbm1013
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C101.75 H69.25 Cl3.75 N4 O15.50'
_cod_database_code               7106530