Highly Sensitive Ratiometric Chemosensor and Biomarker for Cyanide Ions in the Aqueous Medium.
Lohar, Somenath; Dhara, Koushik; Roy, Priya; Sinha Babu, Santi P.; Chattopadhyay, Pabitra; ACS omega 3 (2018) 10145–10153; doi:10.1021/acsomega.8b01035

data_4515926
_publ_section_title
;
 Highly Sensitive Ratiometric Chemosensor and Biomarker for Cyanide Ions
 in the Aqueous Medium.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              10145
_journal_page_last               10153
_journal_paper_doi               10.1021/acsomega.8b01035
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         C16H9NO2S
_chemical_formula_sum            'C16 H9 N O2 S'
_chemical_formula_weight         279.30
_chemical_melting_point          497
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.266(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6437(3)
_cell_length_b                   9.4377(4)
_cell_length_c                   19.9115(8)
_cell_measurement_reflns_used    1494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.055
_cell_measurement_theta_min      2.073
_cell_volume                     1232.19(9)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\W scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13242
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        23.055
_diffrn_reflns_theta_max         23.055
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.262
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1081
_reflns_number_total             1494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01035_si_002.cif
_cod_data_source_block           PB_77
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '497K' was changed to '497'
-- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1232.18(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515926
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46391
_shelx_hkl_checksum              31101