Pushing T<sub>C</sub> to 27.5 K in a heavy atom radical ferromagnet.
Lekin, Kristina; Ogata, Kazuma; Maclean, Adrian; Mailman, Aaron; Winter, Stephen M.; Assoud, Abdeljalil; Mito, Masaki; Tse, John S.; Desgreniers, Serge; Hirao, Naohisa; Dube, Paul A.; Oakley, Richard T.; Chemical communications (Cambridge, England) 52 (2016) 13877–13880; doi:10.1039/c6cc07142b

data_7125148
_publ_section_title
;
 Pushing T<sub>C</sub> to 27.5 K in a heavy atom radical ferromagnet.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13877
_journal_page_last               13880
_journal_paper_doi               10.1039/c6cc07142b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C7 H5 I1 N3 Se4'
_chemical_formula_sum            'C7 H5 I N3 Se4'
_chemical_formula_weight         573.88
_chemical_melting_point_gt       400
_chemical_name_common            IBPSSEt
_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_space_group_IT_number           113
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_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_audit_creation_date             2016-08-29T12:37
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-08-29T12:37  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.9908(13)
_cell_length_b                   15.9908
_cell_length_c                   3.8382(22)
_cell_measurement_temperature    293(2)
_cell_volume                     981.4(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'SPring-8 BL10XU'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41358
_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            black
_exptl_crystal_density_diffrn    3.883
_pd_block_id
2016-08-29T12:37|IBPSSET_402_DONE2|Oakley|SPring-8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_phase_name
'from C:/gsas/MyWork/IBPSSEt/4.02GPa_new/4.02 GPa_RT.cif'
_pd_proc_info_datetime           2016-08-29T12:37:38
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2299.77     2:    1079.64     3:   -121.811     4:   -5.43094    
      5:    62.4536     6:    10.7622     7:   -12.9179     8:    8.18039    
;
_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)   =  668.096 #2(GV)   =   -1.119 #3(GW)   =    1.077
 #4(LX)   =    1.764 #5(LY)   =   41.953 #6(trns) =   -9.076
 #7(asym) =  -0.0081 #8(shft) =  -0.0921 #9(GP)   =    0.066
 #10(stec)=   223.04 #11(ptec)=    10.43 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.018 #18(L23) =   -0.013
 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        0.0406
_pd_proc_ls_prof_wR_expected     0.0190
_pd_proc_ls_prof_wR_factor       0.0534
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.82
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.15558
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.673
_reflns_d_resolution_low         7.995
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              0
_reflns_number_total             89
_cod_data_source_file            c6cc07142b4.cif
_cod_data_source_block           1c_4_0_GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature.

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (17 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (13 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        981.5(6)
_cod_database_code               7125148
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000