A quinazolin-based Schiff-base chemosensor for colorimetric detection of Ni2+ and Zn2+ ions and ‘turn-on’ fluorometric detection of Zn2+ ion
Sharma, Vanshika; Sahu, Meman; Manna, Amit Kumar; De, Dinesh; Patra, Goutam Kumar; RSC Advances 12 (2022) 34226–34235; doi:10.1039/D2RA05564C

data_7245943
_publ_section_title
;
 A quinazolin-based Schiff-base chemosensor for colorimetric detection of
 Ni2+ and Zn2+ ions and &#x2018;turn-on&#x2019; fluorometric detection of
 Zn2+ ion
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              34226
_journal_page_last               34235
_journal_paper_doi               10.1039/D2RA05564C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C42 H34 N8 Ni O4'
_chemical_formula_sum            'C42 H34 N8 Ni O4'
_chemical_formula_weight         773.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-03 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.330(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.902(7)
_cell_length_b                   11.539(3)
_cell_length_c                   16.250(6)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    222(2)
_cell_measurement_theta_max      25.104
_cell_measurement_theta_min      2.511
_cell_volume                     3713(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      221.68
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2075
_diffrn_reflns_av_unetI/netI     0.1661
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         2.511
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.427
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+3.0999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1901
_reflns_number_total             2761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05564c2.cif
_cod_data_source_block           test56_a
_cod_database_code               7245943
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.865
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C4(H4A), C10(H10), C21(H21), C20(H20), C19(H19), C13(H13),
 C18(H18), C17(H17), C2(H2), C3(H3), C12(H12), C11(H11)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_shelx_res_checksum              56782
_shelx_fab_checksum              1645
_olex2_submission_special_instructions 'No special instructions were received'