Tetraaza[1.1.1.1]m,p,m,p-cyclophane Diradical Dications Revisited: Tuning Spin States by Confronted Arenes.
Kurata, Ryohei; Sakamaki, Daisuke; Ito, Akihiro; Organic letters 19 (2017) 3115–3118; doi:10.1021/acs.orglett.7b01229

data_1546197
_publ_section_title
;
 Tetraaza[1.1.1.1]m,p,m,p-cyclophane Diradical Dications Revisited: Tuning
 Spin States by Confronted Arenes.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              3115
_journal_page_last               3118
_journal_paper_doi               10.1021/acs.orglett.7b01229
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C81.02 H72.05 Cl4.05 F12 N4 O8 Sb2'
_chemical_formula_sum            'C81.02 H72.05 Cl4.05 F12 N4 O8 Sb2'
_chemical_formula_weight         1844.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.5550(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.5017(3)
_cell_length_b                   18.3754(2)
_cell_length_c                   16.0677(2)
_cell_measurement_reflns_used    14691
_cell_measurement_temperature    93
_cell_measurement_theta_max      73.55
_cell_measurement_theta_min      3.39
_cell_volume                     3858.45(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41g (Rigaku OD, 2015)'
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_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.382
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.591
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1858.04
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     611
_refine_ls_number_reflns         7062
_refine_ls_number_restraints     642
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^+4.0363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5966
_reflns_number_total             7062
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           2b_sbf6
_cod_depositor_comments
'Adding full bibliography for 1546197--1546198.cif.'
_cod_database_code               1546197
_shelx_res_checksum              17329
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