Single-Crystal Structure of a Covalent Organic Framework
Yue-Biao Zhang; Jie Su; Hiroyasu Furukawa; Yifeng Yun; Felipe Gándara; Adam Duong; Xiaodong Zou; Omar M. Yaghi; Journal of the American Chemical Society 135 (2013) 16336–16339; doi:10.1021/ja409033p

data_4121095
_publ_section_title
;
 Single-Crystal Structure of a Covalent Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16336
_journal_page_last               16339
_journal_paper_doi               10.1021/ja409033p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C53 H36 N4'
_chemical_formula_weight         728.84
_chemical_name_common            COF-320
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            4
_cell_length_a                   30.17
_cell_length_b                   30.17
_cell_length_c                   7.281
_cell_measurement_temperature    89(2)
_cell_volume                     6627.377
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_method       'Rotation Electron Diffraction'
_diffrn_radiation_source         '200 kV accerelating voltage'
_diffrn_radiation_type           Electrons
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.481
_diffrn_reflns_av_sigmaI/netI    2.6049
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            570
_diffrn_reflns_theta_full        14.28
_diffrn_reflns_theta_max         14.28
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1528.0
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0002
_platon_squeeze_details
;
;
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.121
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         570
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.3821
_refine_ls_R_factor_gt           0.3100
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6386
_refine_ls_wR_factor_ref         0.6677
_reflns_number_gt                52
_reflns_number_total             570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409033p_si_002.cif
_cod_data_source_block           COF-320_RED_89K
_cod_original_cell_volume        6628.0
_cod_original_formula_sum        ' C53 H36 N4  '
_cod_database_code               4121095