1,9-Pyrazoloanthrone as a Colorimetric and “Turn-On” Fluorometric Chemosensor: Structural Implications
Durga Prasad, Karothu; Venkataramaiah, N.; Guru Row, Tayur N.; Crystal Growth & Design 14 (2014) 2118–; doi:10.1021/cg5002489

data_4510230
_publ_section_title
;
 1,9-Pyrazoloanthrone as a Colorimetric and &#x201C;Turn-On&#x201D;
 Fluorometric Chemosensor: Structural Implications
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2118
_journal_paper_doi               10.1021/cg5002489
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C14 H6 N1.98 O, C16 H36 N, F O'
_chemical_formula_sum            'C30 H42 F N3 O2'
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;
 ?
;
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.000
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_exptl_absorpt_coefficient_mu    0.077
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_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.300
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_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+1.0109P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3794
_reflns_number_total             7716
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4510228--4510230.cif.'
_cod_database_code               4510230
_shelx_estimated_absorpt_t_min   0.977
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