Substituent effect on fluorescence signaling of the cell permeable HSO4− receptors through single point to ratiometric response in green solvent
Mukherjee, Manjira; Pal, Siddhartha; Sen, Buddhadeb; Lohar, Somenath; Banerjee, Samya; Banerjee, Snehasis; Chattopadhyay, Pabitra; RSC Advances 4 (2014) 27665–; doi:10.1039/c4ra03551h

data_7216860
_publ_section_title
;
 Substituent effect on fluorescence signaling of the cell permeable
 HSO4&#x2212; receptors through single point to ratiometric response in
 green solvent
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              27665
_journal_paper_doi               10.1039/c4ra03551h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C20 H15 N4 O2'
_chemical_formula_weight         343.36
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0792(5)
_cell_length_b                   9.1171(4)
_cell_length_c                   15.1341(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1666.68(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26495
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.8(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          1.232
_refine_ls_shift/su_mean         0.180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.1816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                3202
_reflns_number_total             3542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03551h2.cif
_cod_data_source_block           pf153
_cod_depositor_comments
;
 Removing the '_publ_section_author' data item since it was not found in the
 core CIF dictionary and the same information was already provided in the
 official bibliography data items. No information was lost by removing this
 data item.

 Antanas Vaitkus,
 2017-03-07
;
_cod_database_code               7216860