Electronic structure of tetraaza[1.1.1.1]o,p,o,p-cyclophane and its oxidized states
ITO, AKIHIRO; Matsumoto, Takashi; Tanaka, Kazuyoshi; Sakamaki, Daisuke; RSC Advances  (2014) –; doi:10.1039/C4RA06065B

data_7217766
_publ_section_title
;
 Electronic structure of tetraaza[1.1.1.1]o,p,o,p-cyclophane and its
 oxidized states
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA06065B
_journal_year                    2014
_chemical_formula_moiety         'C58 H56 N4 O6'
_chemical_formula_sum            'C58 H56 N4 O6'
_chemical_formula_weight         905.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.018(5)
_cell_angle_beta                 108.092(5)
_cell_angle_gamma                90.316(3)
_cell_formula_units_Z            2
_cell_length_a                   11.879(5)
_cell_length_b                   13.771(5)
_cell_length_c                   15.511(6)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    93
_cell_measurement_theta_max      33.50
_cell_measurement_theta_min      1.80
_cell_volume                     2378.1(16)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31747
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0898P)^2^+4.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                9360
_reflns_number_total             10928
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ra06065b1.cif
_cod_data_source_block           SX060
_cod_database_code               7217766