Symmetric and nonsymmetric bis-hemithioindigos – precise visible light controlled shape-shifters
Hoffmann, Kerstin; Guentner, Manuel; Mayer, Peter; Dube, Henry; Organic Chemistry Frontiers 6 (2019) 1244–; doi:10.1039/C9QO00202B

data_1554784
_publ_section_title
;
 Symmetric and nonsymmetric bis-hemithioindigos -- precise visible light
 controlled shape-shifters
;
_journal_issue                   8
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1244
_journal_paper_doi               10.1039/C9QO00202B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C13 H18 N2 O2 S2'
_chemical_formula_sum            'C13 H18 N2 O2 S2'
_chemical_formula_weight         298.41
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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'Tue May 19 13:17:12 2015'
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2019-02-04 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   20.0319(19)
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CrysAlisPro, Agilent Technologies,
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_computing_structure_refinement
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Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
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  1 omega   -4.00   89.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3473   57.0000   90.0000 93

  2 omega  -19.00   24.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.2535  -99.0000 -150.0000 43

  3 omega   -4.00   89.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3473   57.0000 -150.0000 93

  4 omega  -51.00   42.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3473  -57.0000  -60.0000 93

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_diffrn_reflns_theta_min         4.174
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40_mA
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_diffrn_source_type              'Spellman generator'
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_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       rod
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.270
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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