A novel dihydro phenylquinazolinone-based two-in-one colourimetric chemosensor for nickel(ii), copper(ii) and its copper complex for the fluorescent colourimetric nanomolar detection of the cyanide anion
Sahu, Meman; Manna, Amit Kumar; Chowdhury, Shubhamoy; Patra, Goutam Kumar; RSC Advances 10 (2020) 44860–44875; doi:10.1039/D0RA09023A

data_7241934
_publ_section_title
;
 A novel dihydro phenylquinazolinone-based two-in-one colourimetric
 chemosensor for nickel(ii), copper(ii) and its copper complex for the
 fluorescent colourimetric nanomolar detection of the cyanide anion
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              44860
_journal_page_last               44875
_journal_paper_doi               10.1039/D0RA09023A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C20 H16 N4 O2'
_chemical_formula_sum            'C20 H16 N4 O2'
_chemical_formula_weight         344.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-12 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                108.299(17)
_cell_angle_beta                 91.374(12)
_cell_angle_gamma                94.052(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8671(6)
_cell_length_b                   9.1774(14)
_cell_length_c                   14.373(3)
_cell_volume                     856.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_measured_fraction_theta_full 0.5474
_diffrn_measured_fraction_theta_max 0.5474
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2595
_diffrn_reflns_theta_full        24.9777
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.3347
_exptl_crystal_F_000             360.1582
_refine_diff_density_max         0.1896
_refine_diff_density_min         -0.2378
_refine_diff_density_rms         0.0529
_refine_ls_d_res_high            0.8416
_refine_ls_d_res_low             8.6837
_refine_ls_goodness_of_fit_ref   1.0492
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0492
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1174
_reflns_number_total             1639
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra09023a2.cif
_cod_data_source_block           wit_AM_25_1
_cod_original_cell_volume        856.8(3)
_cod_database_code               7241934
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 N003(H003)
2.b Ternary CH refined with riding coordinates:
 C008(H008)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_olex2_submission_special_instructions 'No special instructions were received'