Tandem Detection of Sub-Nano Molar Level CN– and Hg2+ in Aqueous Medium by a Suitable Molecular Sensor: A Viable Solution for Detection of CN– and Development of the RGB-Based Sensory Device
Mondal, Amita; Hazra, Abhijit; Chakrabarty, Jitamanyu; Bose K, Jagadeesh C.; Banerjee, Priyabrata; ACS Omega 5 (2020) 6576–6587; doi:10.1021/acsomega.9b04311

data_4517506
_publ_section_title
;
 Tandem Detection of Sub-Nano Molar Level CN-- and Hg2+ in Aqueous Medium
 by a Suitable Molecular Sensor: A Viable Solution for Detection of CN--
 and Development of the RGB-Based Sensory Device
;
_journal_issue                   12
_journal_name_full               'ACS Omega'
_journal_page_first              6576
_journal_page_last               6587
_journal_paper_doi               10.1021/acsomega.9b04311
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C15 H8 Cl4 F6 N4 O'
_chemical_formula_sum            'C15 H8 Cl4 F6 N4 O'
_chemical_formula_weight         516.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.627(4)
_cell_length_b                   16.990(5)
_cell_length_c                   4.5162(13)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.40
_cell_volume                     968.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            22892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  .932
_exptl_absorpt_correction_T_min  .904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 641 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0318P)^2^+0.4957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1738
_reflns_number_total             2000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b04311_si_002.cif
_cod_data_source_block           test6_a
_cod_depositor_comments
;Adding full bibliography for 4517506.cif.

 Adding full bibliography for 4517506.cif.
;
_cod_database_code               4517506
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Sof(F1AA)=Sof(F0AA)=Sof(F2AA)=1-FVAR(1)
 Sof(F1)=Sof(F3)=Sof(F2)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N004(H004), N1(H1), C00B(H00B), C00C(H00C)
;
_shelx_res_checksum              12184
_shelx_hkl_checksum              65521
_olex2_submission_special_instructions 'No special instructions were received'