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_4129065
_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            'C10 H16 N O'
_chemical_formula_weight         166.24
_chemical_name_common            Me-AZADO_dimer
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.98637(7)
_cell_length_b                   11.75812(8)
_cell_length_c                   11.72942(8)
_cell_measurement_temperature    260(2)
_cell_volume                     1791.03(2)
_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     0.4146
_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            yellow
_exptl_crystal_description       powder
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        14.471003
_pd_meas_2theta_range_min        0.5
_pd_meas_number_of_points        14000
_pd_phase_name                   'from LT_dimer_Pbca/2080_260K_pbca'
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        14.471492
_pd_proc_2theta_range_min        0.50049
_pd_proc_info_datetime           2019-06-09T22:08:37
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    149.481     2:   -5.06929     3:  -0.615275     4:    5.89623    
      5:   -14.8196     6:   0.291122     7:    3.66777     8:   -4.32689    
      9:    2.84905    10:   0.480045    11:   -1.93864    12:   -2.48080    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  414.464 #2(GV)   =  -31.533 #3(GW)   =    0.750
 #4(LX)   =    0.195 #5(LY)   =   14.580 #6(trns) =    0.752
 #7(asym) =  -0.0046 #8(shft) =   0.0044 #9(GP)   =    0.215
 #10(stec)=     7.91 #11(ptec)=    -0.17 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 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        0.0547
_pd_proc_ls_prof_wR_expected     0.0437
_pd_proc_ls_prof_wR_factor       0.0777
_pd_proc_number_of_points        14000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.20328
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.894
_reflns_d_resolution_low         6.996
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             139
_cod_data_source_file            ja9b09533_si_003.cif
_cod_data_source_block           block_Me-AZADO_Pbca
_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 (63 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 (30 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1791.027(12)
_cod_original_sg_symbol_Hall     'P 2ac 2ab'
_cod_database_code               4129065
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000