Development of a cell permeable ratiometric chemosensor and biomarker for hydrogen sulphate ions in aqueous solution
Sen, Buddhadeb; Mukherjee, Manjira; Pal, Siddhartha; Mandal, Sushil Kumar; Hundal, Maninder S.; Khuda-Bukhsh, Anisur Rahman; Chattopadhyay, Pabitra; RSC Adv. 4 (2014) 15356–; doi:10.1039/C4RA00291A

data_7235467
_publ_section_title
;
 Development of a cell permeable ratiometric chemosensor and biomarker for
 hydrogen sulphate ions in aqueous solution
;
_journal_issue                   30
_journal_name_full               'RSC Adv.'
_journal_page_first              15356
_journal_paper_doi               10.1039/C4RA00291A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C15 H12 N4 O4'
_chemical_formula_weight         312.09
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-06-13
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.382(5)
_cell_angle_beta                 95.364(5)
_cell_angle_gamma                107.885(5)
_cell_formula_units_Z            2
_cell_length_a                   7.187(5)
_cell_length_b                   8.453(5)
_cell_length_c                   12.382(5)
_cell_measurement_temperature    293(2)
_cell_volume                     709.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12449
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.1962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                2801
_reflns_number_total             3426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00291a2.cif
_cod_data_source_block           PS148
_cod_database_code               7235467