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_7224867
_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, 0.5(C20 H12), C10 H8 N2, 2.7(C H4 O)'
_chemical_formula_sum            'C66.7 H54.8 N6 O6.7'
_chemical_formula_weight         1047.56
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.178(2)
_cell_angle_gamma                90
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_cell_length_c                   15.3638(5)
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_cell_measurement_temperature    110(2)
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_cell_measurement_theta_min      1.69
_cell_volume                     5313.0(3)
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_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            27212
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.060
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_platon_squeeze_details          'disordered MeOH solvent'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0837P)^2^+5.1827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6406
_reflns_number_total             9365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00518g2.cif
_cod_data_source_block           sn33sq
_cod_depositor_comments
'Adding full bibliography for 7224863--7224869.cif.'
_cod_database_code               7224867
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.988
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              84634
_shelx_fab_checksum              10631