Copolymerisation at work: the first example of a highly porous MOF comprising a triarylborane-based linker
Helten, Stella; Sahoo, Basudev; Bon, Volodymyr; Senkovska, Irena; Kaskel, Stefan; Glorius, Frank; CrystEngComm 17 (2015) 307–; doi:10.1039/C4CE01400F

data_7218420
_publ_section_title
;
 Copolymerisation at work: the first example of a highly porous MOF
 comprising a triarylborane-based linker
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              307
_journal_paper_doi               10.1039/C4CE01400F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         Zn4O(C27H24BO6)4/3(C8H4O4)
_chemical_formula_sum            'C121.5 H206.5 B1.33 N15.5 O28.5 Zn4'
_chemical_formula_weight         2616.40
_chemical_name_common            DUT-6-boron
_chemical_name_systematic        DUT-6
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   26.510(3)
_cell_length_b                   26.510(3)
_cell_length_c                   26.510(3)
_cell_measurement_reflns_used    268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      3.85
_cell_volume                     18631(4)
_computing_cell_refinement       'Mosflm 1.0.5'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        Scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.499
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11962
_diffrn_reflns_point_group_measured_fraction_full 0.499
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        32.098
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_min         1.354
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    1.513
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       cuboctahedra
_exptl_crystal_F_000             8392
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_platon_squeeze_details
;
The number of SQUEEZEd electrons (867 per formula unit) corresponds to 
15.5 DEF molecules per formula unit.
;
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3529
_refine_ls_wR_factor_ref         0.3864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                850
_reflns_number_total             1506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01400f2.cif
_cod_data_source_block           DUT-6_boron
_cod_depositor_comments          'Adding full bibliography for 7218420.cif.'
_cod_original_cell_volume        18631(6)
_cod_original_formula_sum        'C121.50 H206.50 B1.33 N15.50 O28.50 Zn4'
_cod_database_code               7218420
_shelxl_version_number           2013-4
_shelx_res_checksum              25977