A viscochromic, mechanochromic, and unsymmetrical azine for selective detection of Al3+ and Cu2+ ions and its mitotracking studies
Yadav, Richa; Rai, Abhishek; Sonkar, Avinash Kumar; Rai, Vipin; Gupta, Subash Chandra; Mishra, Lallan; New Journal of Chemistry 43 (2019) 7109–; doi:10.1039/C8NJ06413J

data_7058319
_publ_section_title
;
 A viscochromic, mechanochromic, and unsymmetrical azine for selective
 detection of Al3+ and Cu2+ ions and its mitotracking studies
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7109
_journal_paper_doi               10.1039/C8NJ06413J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C22 H23 N3 O2'
_chemical_formula_weight         361.43
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-04 deposited with the CCDC.    2019-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                105.609(3)
_cell_angle_beta                 96.095(4)
_cell_angle_gamma                100.244(4)
_cell_formula_units_Z            2
_cell_length_a                   5.7302(6)
_cell_length_b                   11.9227(13)
_cell_length_c                   14.2404(15)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.316
_cell_measurement_theta_min      2.678
_cell_volume                     909.82(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Goniometer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14522
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.678
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       Plate
_exptl_crystal_F_000             384
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0501P)^2^+0.4801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2794
_reflns_number_total             4503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06413j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7058319.cif.'
_cod_database_code               7058319
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17901