Stimuli Responsive Stable Radical Anion for Conductance Switching
Saha, Monochura; Bandyopadhyay, Subhajit; The Journal of Physical Chemistry C 125 (2021) 6427–6432; doi:10.1021/acs.jpcc.1c00230

data_1561001
_publ_section_title
;
 Stimuli Responsive Stable Radical Anion for Conductance Switching
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              6427
_journal_page_last               6432
_journal_paper_doi               10.1021/acs.jpcc.1c00230
_journal_volume                  125
_journal_year                    2021
_chemical_absolute_configuration S
_chemical_formula_moiety         'C28 H22 N6 O8, H2 O'
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_space_group_name_H-M_alt        'P 21 21 21'
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_diffrn_measurement_details
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  1 omega  -20.00   27.00   1.0000   72.1250
omega____ theta____ kappa____ phi______ frames
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  2 omega  -44.00   60.00   1.0000   72.1250
omega____ theta____ kappa____ phi______ frames
    -       28.4680  -38.0000   90.0000 104
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.02
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
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_refine_diff_density_max         0.414
_refine_diff_density_min         -0.340
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 Flack x determined using 997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(9)
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'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+1.1097P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            jp1c00230_si_002.cif
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_cod_depositor_comments
;
          Adding full bibliography for 1561001.cif.

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H N O'
_cod_original_formula_weight         43.03
_cod_original_formula_moiety         '0.08(C28 H22 N6 O8), 0.08(H2 O)'
_cod_original_formula_units_Z            50
_cod_database_code               1561001
_chemical_oxdiff_formula         'C H N O'
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_reflns_odcompleteness_iscentric 1
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_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00C(0.049) H00E(0.049) H00D(0.04) H00F(0.049) H00G(0.023)
 H00J(0.024) H00S(0.025) H00U(0.027) H00A(0.028) H00B(0.028) H00W(0.024)
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 H01B(0.036) H01C(0.056) H01D(0.056) H01E(0.056) H01F(0.084) H01G(0.084)
 H01H(0.084)
 Fixed X: H00C(1.0413) H00E(1.0324) H00D(0.9158) H00F(0.8723) H00G(0.5776)
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 H01H(0.05)
 Fixed Y: H00C(0.4506) H00E(0.3706) H00D(0.2691) H00F(0.5479) H00G(-0.0304)
 H00J(0.4299) H00S(0.4175) H00U(0.6165) H00A(0.0388) H00B(-0.0707) H00W(0.2297)
 H00Y(0.8689) H011(0.1027) H012(0.2332) H013(0.7126) H014(0.5877) H01A(0.7732)
 H01B(0.8888) H01C(-0.0941) H01D(0.0236) H01E(0.0095) H01F(0.8821) H01G(0.9831)
 H01H(0.8742)
 Fixed Z: H00C(0.2975) H00E(0.257) H00D(0.3219) H00F(0.2747) H00G(0.445)
 H00J(0.5202) H00S(0.3123) H00U(0.4886) H00A(0.475) H00B(0.4423) H00W(0.3403)
 H00Y(0.3595) H011(0.2769) H012(0.4158) H013(0.3152) H014(0.2515) H01A(0.2595)
 H01B(0.2703) H01C(0.5978) H01D(0.6104) H01E(0.6201) H01F(0.3615) H01G(0.3927)
 H01H(0.4227)
;
_olex2_date_sample_data_collection 2018-01-30
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2014/7