Fluorescent Chemosensors for Selective and Sensitive Detection of Phosmet/Chlorpyrifos with Octahedral Ni(2+) Complexes.
Raj, Pushap; Singh, Amanpreet; Kaur, Kamalpreet; Aree, Thammarat; Singh, Ajnesh; Singh, Narinder; Inorganic chemistry 55 (2016) 4874–4883; doi:10.1021/acs.inorgchem.6b00332

data_4347551
_publ_contact_author
;
     Dr. Narinde Singh
     Department of Chemistry
     Indian Institute of technology
     Ropar, Punjab-140001
     India
;
_publ_section_title
;
 Fluorescent Chemosensors for Selective and Sensitive Detection of
 Phosmet/Chlorpyrifos with Octahedral Ni(2+) Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4874
_journal_page_last               4883
_journal_paper_doi               10.1021/acs.inorgchem.6b00332
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C52 H36 N4 Ni2 O4 S4), 6.4(H2 O)'
_chemical_formula_sum            'C104 H81.4 N8 Ni4 O14.43 S8'
_chemical_formula_weight         2165.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.500(2)
_cell_angle_beta                 88.452(2)
_cell_angle_gamma                74.831(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0785(8)
_cell_length_b                   14.2423(8)
_cell_length_c                   27.2243(13)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.31
_cell_measurement_theta_min      2.65
_cell_volume                     5119.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_method       'combination of \w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.1407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40344
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.7375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2234
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         14331
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                7572
_reflns_number_total             14331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00332_si_003.cif
_cod_data_source_block           s11
_cod_original_formula_sum        'C104 H81.40 N8 Ni4 O14.43 S8'
_cod_database_code               4347551