Three-dimensional porphyrin-based covalent organic frameworks with tetrahedral building blocks for single-site catalysis
Liu, Yong; Yan, Xiaodong; Li, Tao; Zhang, Wen-Da; Fu, Qiu-Ting; Lu, Hui-Shu; Wang, Xuan; Gu, Zhi-Guo; New Journal of Chemistry 43 (2019) 16907–; doi:10.1039/C9NJ04017J

data_7058851
_publ_section_title
;
 Three-dimensional porphyrin-based covalent organic frameworks with
 tetrahedral building blocks for single-site catalysis
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16907
_journal_paper_doi               10.1039/C9NJ04017J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C46 H38 O4'
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_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-09 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
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_diffrn_reflns_point_group_measured_fraction_full 0.974
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;
 Flack x determined using 477 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1946P)^2^+0.6589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.3318
_reflns_Friedel_coverage         0.679
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_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                1483
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           TFBM
_cod_depositor_comments
'Adding full bibliography for 7058851--7058852.cif.'
_cod_original_cell_volume        3705.2(6)
_cod_database_code               7058851
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              39795