S = 1 Tetraazacyclophane Diradical Dication with Robust Stability: A Case of Low-Temperature One-Dimensional Antiferromagnetic Chain.
Wang, Wenqing; Chen, Chao; Shu, Chan; Rajca, Suchada; Wang, Xinping; Rajca, Andrzej; Journal of the American Chemical Society 140 (2018) 7820–7826; doi:10.1021/jacs.8b02415

data_4132199
_publ_section_title
;
 S = 1 Tetraazacyclophane Diradical Dication with Robust Stability: A Case
 of Low-Temperature One-Dimensional Antiferromagnetic Chain.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7820
_journal_page_last               7826
_journal_paper_doi               10.1021/jacs.8b02415
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C84 H68 Al2 F48 N4 O8'
_chemical_formula_weight         2227.38
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 83.509(2)
_cell_angle_gamma                81.202(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0173(15)
_cell_length_b                   15.6044(15)
_cell_length_c                   21.793(2)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.22
_cell_volume                     4636.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.165
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
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_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.316
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0489
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+2.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10672
_reflns_number_total             16208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02415_si_003.cif
_cod_data_source_block           3_a
_cod_original_cell_volume        4635.9(8)
_cod_database_code               4132199
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              32572
_shelx_hkl_checksum              13965