From a supramolecular tetranitrile to a porous covalent triazine-based framework with high gas uptake capacities
Asamanjoy Bhunia; Vera Vasylyeva; Christoph Janiak; Chem.Commun. 49 (2013) 3961–; doi:10.1039/c3cc41382a

data_7109172
_publ_section_title
;
 From a supramolecular tetranitrile to a porous covalent triazine-based
 framework with high gas uptake capacities
;
_journal_name_full               Chem.Commun.
_journal_page_first              3961
_journal_paper_doi               10.1039/c3cc41382a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C30 H16 N4'
_chemical_formula_sum            'C30 H16 N4'
_chemical_formula_weight         432.27
_chemical_name_systematic
;
tetra(4-cyanophenyl)ethylene
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.0767(8)
_cell_length_b                   22.0767(8)
_cell_length_c                   21.1707(10)
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      39.53
_cell_measurement_theta_min      4.005
_cell_volume                     10318.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10906
_diffrn_reflns_theta_full        39.53
_diffrn_reflns_theta_max         39.53
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
The unit cell contains 4 ethanol molecules which have been treated as
a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON
;
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.121
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.000025(19)
_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   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+29.2285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                665
_reflns_number_total             753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41382a.txt
_cod_data_source_block           ab47-iiip
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7109172