Dynamic Figure Eight Loop Structure ofmeso-Tetraaryl[32]octaphyrins(1.0.1.0.1.0.1.0)
Megumi Mori; Toshifumi Okawa; Noriko Iizuna; Kana Nakayama; Juha M. Lintuluoto; Jun-ichiro Setsune; Journal of Organic Chemistry 74 (2009) 3579–3582; doi:10.1021/jo9001189

data_4024490
_publ_section_title
;
Dynamic Figure Eight Loop Structure
ofmeso-Tetraaryl[32]octaphyrins(1.0.1.0.1.0.1.0)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3579
_journal_page_last               3582
_journal_paper_doi               10.1021/jo9001189
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C100 H120 N8'
_chemical_formula_weight         1434.04
_chemical_name_systematic
; 
 octaisobutyloctamethyltetraphenyl[32]octaphyrin(1.0.1.0.1.0.1.0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9786(18)
_cell_length_b                   16.6372(12)
_cell_length_c                   20.7138(14)
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.953
_cell_measurement_theta_min      2.248
_cell_volume                     8636.2(10)
_computing_cell_refinement       'Bruker SAINT+ ver.6.45'
_computing_data_collection       'Bruker SAINT+ ver.6.45'
_computing_data_reduction        'Bruker SAINT+ ver.6.45'
_computing_molecular_graphics    'Bruker XSHELL ver. 4.02'
_computing_publication_material  'Bruker SHELXTL ver.6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44038
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         15589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+3.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                9448
_reflns_number_total             15589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9001189_si_002.cif
_cod_data_source_block           1e
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4024490