Effect of Structure on the Spin Switching and Magnetic Bistability of Solid-State Aryl Dicyanomethyl Monoradicals and Diradicals.
Peterson, Joshua P.; Zhang, Rui; Winter, Arthur H.; ACS omega 4 (2019) 13538–13542; doi:10.1021/acsomega.9b01658

data_4514978
_publ_section_title
;
 Effect of Structure on the Spin Switching and Magnetic Bistability of
 Solid-State Aryl Dicyanomethyl Monoradicals and Diradicals.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              13538
_journal_page_last               13542
_journal_paper_doi               10.1021/acsomega.9b01658
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C20 H14 N4 S2'
_chemical_formula_weight         374.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.018(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9848(5)
_cell_length_b                   10.9219(7)
_cell_length_c                   10.4925(7)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      63.7394
_cell_measurement_theta_min      5.8552
_cell_volume                     912.79(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX2 diffractometer'
_diffrn_measurement_method
'\w and \f scans, narrow frame width, shutterless'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12220
_diffrn_reflns_theta_full        63.73
_diffrn_reflns_theta_max         63.73
_diffrn_reflns_theta_min         5.86
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

SADABS (Spek A. L., 2015) was used for an absorption correction and scalling
of observed data
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.2009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1366
_reflns_number_total             1483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b01658_si_002.cif
_cod_data_source_block           Win015Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4514978
_shelx_res_checksum              63509
_shelx_hkl_checksum              22113