Magnetic Bistability in Crystalline Organic Radicals: The Interplay of H-bonding, Pancake Bonding, and Electrostatics in 4-(2'-Benzimidazolyl)-1,2,3,5-dithiadiazolyl.
Mills, Michelle B.; Wohlhauser, Tobie; Stein, Benjamin; Verduyn, Willem R.; Song, Ellen; Dechambenoit, Pierre; Rouzières, Mathieu; Clérac, Rodolphe; Preuss, Kathryn E.; Journal of the American Chemical Society 140 (2018) 16904–16908; doi:10.1021/jacs.8b10370

data_4133499
_publ_section_title
;
 Magnetic Bistability in Crystalline Organic Radicals: The Interplay of
 H-bonding, Pancake Bonding, and Electrostatics in
 4-(2'-Benzimidazolyl)-1,2,3,5-dithiadiazolyl.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16904
_journal_page_last               16908
_journal_paper_doi               10.1021/jacs.8b10370
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C8 H5 N4 S2'
_chemical_formula_sum            'C8 H5 N4 S2'
_chemical_formula_weight         221.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7614(17)
_cell_length_b                   9.9569(15)
_cell_length_c                   21.863(4)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    340(2)
_cell_measurement_theta_max      18.47
_cell_measurement_theta_min      2.98
_cell_volume                     1907.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      340(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30351
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        22.056
_diffrn_reflns_theta_max         22.056
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.428
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                792
_reflns_number_total             1174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10370_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1907.3(6)
_cod_database_code               4133499
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              78107
_shelx_hkl_checksum              47793