Permanently porous hydrogen-bonded frameworks of rod-like thiophenes, selenophenes, and tellurophenes capped with MIDA boronates.
Li, Peng-Fei; Qian, Chenxi; Lough, Alan J.; Ozin, Geoffrey A.; Seferos, Dwight S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9754–9757; doi:10.1039/c5dt04960a

data_7040211
_publ_section_title
;
 Permanently porous hydrogen-bonded frameworks of rod-like thiophenes,
 selenophenes, and tellurophenes capped with MIDA boronates.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9754
_journal_page_last               9757
_journal_paper_doi               10.1039/c5dt04960a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H24 B2 N2 O8 S,  1.5(C2 H3 N)'
_chemical_formula_sum            'C29 H28.5 B2 N3.5 O8 S'
_chemical_formula_weight         607.73
_chemical_name_systematic        DPT-MIDA
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                80.953(2)
_cell_angle_beta                 81.408(2)
_cell_angle_gamma                85.928(2)
_cell_formula_units_Z            4
_cell_length_a                   12.3898(5)
_cell_length_b                   12.5148(5)
_cell_length_c                   19.2391(8)
_cell_measurement_reflns_used    9312
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      67.09
_cell_measurement_theta_min      2.35
_cell_volume                     2909.5(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133549
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.549
_diffrn_reflns_theta_min         2.349
_diffrn_source                   'Bruker ImuS with multi-layer optics'
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_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         10336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0385P)^2^+1.9440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9534
_reflns_number_total             10336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04960a2.cif
_cod_data_source_block           d14136_a
_cod_original_formula_sum        'C29 H28.50 B2 N3.50 O8 S'
_cod_database_code               7040211
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.867
_shelxl_version_number           2014/6
_shelx_res_checksum              16137