Colorimetric detection and ratiometric quantification of mercury(ii) using azophenol dye: ‘dip & read’ based handheld prototype device development
Singh, Gagandeep; Raj, Pushap; Singh, Harupjit; Singh, Narinder; Journal of Materials Chemistry C 6 (2018) 12728–; doi:10.1039/C8TC04720K

data_7237524
_publ_section_title
;
 Colorimetric detection and ratiometric quantification of mercury(ii)
 using azophenol dye: &#x2018;dip &amp; read&#x2019; based handheld
 prototype device development
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12728
_journal_paper_doi               10.1039/C8TC04720K
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C24 H26 N6 O3 S'
_chemical_formula_sum            'C24 H26 N6 O3 S'
_chemical_formula_weight         478.57
_chemical_name_systematic        'Diazo compound'
_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
_audit_creation_date             2018-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-31 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                80.357(2)
_cell_angle_beta                 89.219(2)
_cell_angle_gamma                82.426(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1010(4)
_cell_length_b                   9.2238(4)
_cell_length_c                   14.9779(7)
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      2.259
_cell_volume                     1228.71(10)
_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      273.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36352
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.259
_exptl_absorpt_coefficient_mu    0.169
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       2
_exptl_crystal_F_000             504
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol: acetonitrile'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0887
_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^)+(0.0836P)^2^+1.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             5996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04720k2.cif
_cod_data_source_block           ns_327_0m
_cod_database_code               7237524
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C10(H10), C18(H18), C9(H9), C15(H15), C16(H16),
 C21(H21), C23(H23), N3(H3), C24(H24), C20(H20)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'