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_7058852
_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         'C72 H50 N8 [+ solvent]'
_chemical_formula_sum            'C72 H50 N8 O0'
_chemical_formula_weight         1027.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-09 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.671(2)
_cell_angle_beta                 102.879(2)
_cell_angle_gamma                94.472(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0971(7)
_cell_length_b                   17.1236(11)
_cell_length_c                   18.6175(11)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.87
_cell_volume                     3420.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29950
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.871
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         11996
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+2.8213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5958
_reflns_number_total             11996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04017j2.cif
_cod_data_source_block           MC
_cod_depositor_comments
'Adding full bibliography for 7058851--7058852.cif.'
_cod_database_code               7058852
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              6452
_shelx_fab_checksum              43898