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_7224868
_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. C12 H10 N2, 5.5(C H4 O)'
_chemical_formula_sum            'C61.5 H62 N6 O9.5'
_chemical_formula_weight         1037.17
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2016-03-28 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_collection       'Apex2, Bruker-AXS'
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_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
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_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  0.1648
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24499
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         1.423
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.088
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_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
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_platon_squeeze_details
;
 Disordered crystallization solvent.
;
_refine_diff_density_max         0.507
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1667
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4082
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sn32sq
_cod_depositor_comments
'Adding full bibliography for 7224863--7224869.cif.'
_cod_original_cell_volume        5313.0(9)
_cod_database_code               7224868
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              76601