Benzoquinone-imidazole hybrids as selective colorimetric sensors for cyanide in aqueous, solid and gas phases
Elango, Kuppanagounder; Manivannan, R.; ciattini, samuele; Chelazzi, Laura; RSC Adv.  (2015) –; doi:10.1039/C5RA13597D

data_7222832
_publ_section_title
;
 Benzoquinone-imidazole hybrids as selective colorimetric sensors for
 cyanide in aqueous, solid and gas phases
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13597D
_journal_year                    2015
_chemical_formula_moiety         'C14 H16 N4 O2'
_chemical_formula_sum            'C14 H16 N4 O2'
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_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2014-12-12 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
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_cell_volume                     1447.25(19)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
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'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
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_diffrn_reflns_limit_l_min       -11
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_exptl_absorpt_process_details   'SADABS (BRUKER, 2004)'
_exptl_crystal_colour            BROWN
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+1.1032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9569
_reflns_number_total             16234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra13597d2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7222832
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.970
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_shelx_res_checksum              69378
_shelx_hkl_checksum              71155