Uncovering the true mechanism of optical detection of HSO4– in water by Schiff-base receptors - hydrolysis vs. hydrogen bonding
Virendra Kumar; Ajit Kumar; Uzra Diwan; K. K. Upadhyay; Chem.Commun. 48 (2012) 9540–; doi:10.1039/c2cc33130f

data_7108328
_publ_section_title
;
 Uncovering the true mechanism of optical detection of HSO4-- in water by
 Schiff-base receptors - hydrolysis vs. hydrogen bonding
;
_journal_name_full               Chem.Commun.
_journal_page_first              9540
_journal_paper_doi               10.1039/c2cc33130f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C21 H12 F3 N O3'
_chemical_formula_sum            'C21 H12 F3 N O3'
_chemical_formula_weight         383.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2012-03-27 # Formatted by publCIF
;
_cell_angle_alpha                109.076(10)
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_cell_formula_units_Z            2
_cell_length_a                   6.2911(7)
_cell_length_b                   11.5341(13)
_cell_length_c                   12.3473(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      3.2943
_cell_volume                     830.66(17)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998636
_diffrn_measured_fraction_theta_max 0.847767
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6250
_diffrn_reflns_theta_full        25.000000
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.5325
_exptl_crystal_description       'orange, rectangular'
_exptl_crystal_F_000             392.2825
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.455992
_refine_diff_density_min         -0.300052
_refine_diff_density_rms         0.069544
_refine_ls_d_res_high            0.732662
_refine_ls_d_res_low             6.171605
_refine_ls_goodness_of_fit_ref   1.026947
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026947
_refine_ls_R_factor_all          0.086199
_refine_ls_R_factor_gt           0.053012
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.1065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.153978
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2460
_reflns_number_total             3759
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c2cc33130f.txt
_cod_data_source_block           nacf1
_cod_database_code               7108328