Porphyrin nanochannels reinforced by hydrogen bonding
Tomoya Ishizuka; Muniappan Sankar; Yusuke Yamada; Shunichi Fukuzumi; Takahiko Kojima; Chem.Commun. 48 (2012) 6481–; doi:10.1039/c2cc31142a

data_7107878
_publ_section_title
;
 Porphyrin nanochannels reinforced by hydrogen bonding
;
_journal_name_full               Chem.Commun.
_journal_page_first              6481
_journal_paper_doi               10.1039/c2cc31142a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C107 H103 Cl2 N4 O18.5'
_chemical_formula_weight         1811.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.546(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.917(4)
_cell_length_b                   21.983(4)
_cell_length_c                   22.099(4)
_cell_measurement_temperature    120(2)
_cell_volume                     9168(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2009, 11, 0, 0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Mercury CSD 3.0.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32702
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Six and a half of EtOH molecules per the asymmetric unit were deleted with the squeeze program
;
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         11141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[s^2^(Fo^2^)+(0.1188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                6604
_reflns_number_total             11141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31142a.txt
_cod_data_source_block           ishi7
_cod_original_formula_sum        'C107 H103 Cl2 N4 O18.50'
_cod_database_code               7107878