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_4121096
_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_moiety         'C78 H58 Cl2 N4'
_chemical_formula_sum            'C78 H58 Cl2 N4'
_chemical_formula_weight         1122.18
_chemical_name_common            'Molecular Analogue of COF-320'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            4
_cell_length_a                   28.7128(12)
_cell_length_b                   28.7128(12)
_cell_length_c                   7.4609(4)
_cell_measurement_reflns_used    7530
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.13
_cell_measurement_theta_min      3.08
_cell_volume                     6151.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Gobel mirrors'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18875
_diffrn_reflns_theta_full        61.72
_diffrn_reflns_theta_max         61.72
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0576P)^2^+6.5607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                1736
_reflns_number_total             2344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409033p_si_004.cif
_cod_data_source_block           Molecular_Analogue_Of_COF-320
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4121096