Supramolecular organic frameworks (SOFs) of tetrakis(4-hydroxyphenyl)porphyrin with efficient guest inclusion
Roy, Sandipan; Titi, Hatem M.; Goldberg, Israel; CrystEngComm 18 (2016) 3372–; doi:10.1039/C6CE00518G

data_7224865
_publ_section_title
;
 Supramolecular organic frameworks (SOFs) of
 tetrakis(4-hydroxyphenyl)porphyrin with efficient guest inclusion
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3372
_journal_paper_doi               10.1039/C6CE00518G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C44 H30 N4 O4, 2(C16 H10), 2(C5 H5 N)'
_chemical_formula_sum            'C43 H30 N3 O2'
_chemical_formula_weight         620.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5292(5)
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_cell_length_c                   11.5369(4)
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_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.58
_cell_volume                     3051.86(18)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21293
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.070
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+1.8102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4456
_reflns_number_total             5387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00518g2.cif
_cod_data_source_block           sn26
_cod_depositor_comments
'Adding full bibliography for 7224863--7224869.cif.'
_cod_database_code               7224865
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              98710