Supramolecular Porphyrin-Based Metal-Organic Frameworks: Cu(II) Naphthoate-Cu(II) TetraPyridyl Porphine Structures Exhibiting Selective CO2/N2 Separation
Ohmura, Tetsushi; Setoyama, Norihiko; Mukae, Yusuke; Usuki, Arimitsu; Senda, Shunsuke; Matsumoto, Tsuyoshi; Tatsumi, Kazuyuki; CrystEngComm  (2017) –; doi:10.1039/C7CE01138E

data_7228819
_publ_section_title
;
 Supramolecular Porphyrin-Based Metal-Organic Frameworks: Cu(II)
 Naphthoate-Cu(II) TetraPyridyl Porphine Structures Exhibiting Selective
 CO2/N2 Separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01138E
_journal_year                    2017
_chemical_formula_moiety         'C48 H44 Cu2 O12'
_chemical_formula_sum            'C48 H44 Cu2 O12'
_chemical_formula_weight         939.96
_chemical_name_systematic        CuNaph
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-06-18 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.416(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.918(5)
_cell_length_b                   8.908(3)
_cell_length_c                   17.689(7)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     2186.6(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16776
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.251
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4882
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 1.5000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                3912
_reflns_number_total             5007
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c7ce01138e2.cif
_cod_data_source_block           CuNaph
_cod_original_cell_volume        2186.5(14)
_cod_database_code               7228819