Radical Dimerization in Plastic Organic Crystal Leads to Structural and Magnetic Bistability with Wide Thermal Hysteresis.
Dragulescu-Andrasi, Alina; Filatov, Alexander S.; Oakley, Richard T.; Li, Xiang; Lekin, Kristina; Huq, Ashfia; Pak, Chongin; Greer, Samuel M.; McKay, Johannes; Jo, Minyoung; Lengyel, Jeff; Hung, Ivan; Maradzike, Elvis; DePrince, A. Eugene; Stoian, Sebastian A.; Hill, Stephen; Hu, Yan-Yan; Shatruk, Michael; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b09533

data_4129064
_publ_section_title
;
 Radical Dimerization in Plastic Organic Crystal Leads to Structural and
 Magnetic Bistability with Wide Thermal Hysteresis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b09533
_journal_year                    2019
_chemical_formula_moiety         'C10 H16 N O'
_chemical_formula_sum            'C20 H32.01 N2 O2'
_chemical_formula_weight         332.55
_chemical_name_common            Me-AZADO_radical
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   7.012460(16)
_cell_length_b                   7.01246
_cell_length_c                   11.67347(6)
_cell_measurement_temperature    260(2)
_cell_volume                     497.132(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      260(2)
_diffrn_measurement_device_type  powder
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.414561
_diffrn_source                   synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            red
_exptl_crystal_description       powder
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        15.082776
_pd_meas_2theta_range_min        0.5
_pd_meas_number_of_points        14613
_pd_phase_name
'from C:/GSAS/MyWork/Shatruk_RT/2976_260K_6311_dash3_soln6_unrefine'
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        15.084063
_pd_proc_2theta_range_min        0.501287
_pd_proc_info_datetime           2019-05-24T13:35:41
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    296.623     2:   -18.0783     3:   -68.7666     4:    51.7427    
      5:   -27.3517     6:   -44.3598     7:    62.2076     8:   -22.2279    
      9:   -35.2556    10:    54.9640    11:   -10.6137    12:   -27.4960    
     13:    24.4963    14:    2.66355    15:   -11.9714    16:    15.8000    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  15 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =  403.980 #2(GV)   =  -35.409 #3(GW)   =    0.794
 #4(GP)   =    0.000 #5(LX)   =    0.299 #6(ptec) =     0.16
 #7(trns) =     0.11 #8(shft) =  -0.0167 #9(sfec) =     0.00
 #10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   1.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  0.0E+00 #15(S202 ) =  2.9E-04
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0635
_pd_proc_ls_prof_wR_expected     0.0489
_pd_proc_ls_prof_wR_factor       0.0865
_pd_proc_number_of_points        14613
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.77
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.27526
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.851
_reflns_d_resolution_low         6.073
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             33
_cod_data_source_file            ja9b09533_si_002.cif
_cod_data_source_block           block_Me-AZADO_P63m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (54 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        497.1320(20)
_cod_original_formula_sum        'C20.00 H32.01 N2.00 O2.00'
_cod_database_code               4129064
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000