A Crystalline Imine-Linked 3-D Porous Covalent Organic Framework
Fernando J. Uribe-Romo; Joseph R. Hunt; Hiroyasu Furukawa; Cornelius Klöck; Michael O'Keeffe; Omar M. Yaghi; Journal of the American Chemical Society 131 (2009) 4570–4571; doi:10.1021/ja8096256

data_4104123
_publ_section_title
;
 A Crystalline Imine-Linked 3-D Porous Covalent Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4570
_journal_page_last               4571
_journal_paper_doi               10.1021/ja8096256
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C41 H28 N4'
_chemical_formula_weight         576.70
_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'
_audit_author_name               Fernando
_audit_creation_date             2008-11-12T16:50
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-11-12T16:50  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   28.127(13)
_cell_length_b                   28.127
_cell_length_c                   8.8790(26)
_cell_measurement_temperature    298
_cell_volume                     7024(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2008-11-12T16:50|J1|Fernando|d8
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.021
_pd_meas_2theta_range_max        49.993
_pd_meas_2theta_range_min        1.0
_pd_phase_name
'from C:/fernando/dia-c5/COF-300_diac5_I41a_1.cel'
_pd_proc_2theta_range_inc        0.021
_pd_proc_2theta_range_max        49.95729
_pd_proc_2theta_range_min        0.96429
_pd_proc_info_datetime           2008-11-12T16:50:21
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    1899.19     2:   -1034.26     3:    323.806     4:   -336.616    
      5:    178.423     6:    79.5908    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1207
_pd_proc_ls_prof_wR_expected     0.0164
_pd_proc_ls_prof_wR_factor       0.1951
_refine_ls_goodness_of_fit_all   11.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         11.91
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        2.719
_reflns_d_resolution_low         14.063
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              1
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_total             182
_cod_data_source_file            ja8096256_si_002.cif
_cod_data_source_block           J1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (57 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding Fobs data.
;
_cod_original_cell_volume        7024(8)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4104123
_cod_database_fobs_code          4104123
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000