Porosity Prediction through Hydrogen Bonding in Covalent Organic Frameworks.
Karak, Suvendu; Kumar, Sushil; Pachfule, Pradip; Banerjee, Rahul; Journal of the American Chemical Society 140 (2018) 5138–5145; doi:10.1021/jacs.7b13558

data_4131963
_publ_section_title
;
 Porosity Prediction through Hydrogen Bonding in Covalent Organic
 Frameworks.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5138
_journal_page_last               5145
_journal_paper_doi               10.1021/jacs.7b13558
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C10 H11 N4, C6 H4 N O5 S'
_chemical_formula_sum            'C16 H15 N5 O5 S'
_chemical_formula_weight         389.39
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   9.7512(5)
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_cell_measurement_theta_max      25.00
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Supernova (Mo) X-ray source'
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_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
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_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
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_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.935
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crysalispro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.240
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_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2365
_reflns_number_total             2892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13558_si_003.cif
_cod_data_source_block           NBSA-Bpy
_cod_database_code               4131963
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.957
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