A bio-attuned ratiometric hydrogen sulfate ion selective receptor in aqueous solvent: structural proof of the H-bonded adduct
Chattopadhyay, Pabitra; Mukherjee, Manjira; Sen, Buddhadeb; Pal, Siddhartha; Banerjee, Samya; Lohar, Somenath; Zangrando, Ennio; RSC Adv.  (2014) –; doi:10.1039/C4RA10245B

data_7218874
_publ_section_title
;
 A bio-attuned ratiometric hydrogen sulfate ion selective receptor in
 aqueous solvent: structural proof of the H-bonded adduct
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10245B
_journal_year                    2014
_chemical_formula_moiety         '2(C21 H18 N3 O), S O4, 3(H2 O)'
_chemical_formula_sum            'C42 H42 N6 O9 S'
_chemical_formula_weight         806.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 118.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3414(8)
_cell_length_b                   17.0145(9)
_cell_length_c                   16.3578(11)
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.74
_cell_volume                     3984.8(4)
_computing_cell_refinement       'Bruker APEX-2 (Bruker, 2004)'
_computing_data_collection       'Bruker APEX-2 (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21422
_diffrn_reflns_theta_full        21.51
_diffrn_reflns_theta_max         21.51
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0974P)^2^+3.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                1674
_reflns_number_total             2290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10245b2.cif
_cod_data_source_block           PB_9
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7218874