A chemodosimeter for ratiometric detection of cyanide in aqueous media and human blood serum
Sandeep Kumar; Prabhpreet Singh; Geeta Hundal; Maninder Singh Hundal; Subodh Kumar; Chem.Commun. 49 (2013) 2667–; doi:10.1039/c3cc40435h

data_7109005
_publ_section_title
;
 A chemodosimeter for ratiometric detection of cyanide in aqueous media
 and human blood serum
;
_journal_name_full               Chem.Commun.
_journal_page_first              2667
_journal_paper_doi               10.1039/c3cc40435h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C28 H21 N3 O3'
_chemical_formula_sum            'C28 H21 N3 O3'
_chemical_formula_weight         447.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   '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                65.498(16)
_cell_angle_beta                 86.432(17)
_cell_angle_gamma                78.223(15)
_cell_formula_units_Z            2
_cell_length_a                   8.718(3)
_cell_length_b                   12.036(4)
_cell_length_c                   12.296(4)
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.74
_cell_volume                     1149.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al.,1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17503
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and
absorption correction'
;
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.07(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.528
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.548
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.1450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4332
_refine_ls_wR_factor_ref         0.4664
_reflns_number_gt                2623
_reflns_number_total             5008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40435h.txt
_cod_data_source_block           shelxl2
_cod_original_cell_volume        1149.0(6)
_cod_database_code               7109005