Remarkably selective NH4+ binding and fluorescence sensing by tripodal tris(pyrazolyl) receptors derived from 1,3,5-triethylbenzene: structural and theoretical insights on the role of ion pairing
Jonah, Tosin M.; Mathivathanan, Logesh; Morozov, Alexander N.; Mebel, Alexander M.; Raptis, Raphael G.; Kavallieratos, Konstantinos; New Journal of Chemistry 41 (2017) 14835–14838; doi:10.1039/C7NJ03213G

data_7056749
_publ_section_title
;
 Remarkably selective NH4+ binding and fluorescence sensing by tripodal
 tris(pyrazolyl) receptors derived from 1,3,5-triethylbenzene: structural
 and theoretical insights on the role of ion pairing
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14835
_journal_page_last               14838
_journal_paper_doi               10.1039/C7NJ03213G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C60 H58 F6 N7 P'
_chemical_formula_weight         1022.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-06-08 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
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_cell_length_c                   42.5752(16)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.75
_cell_volume                     8069.2(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            32938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.593
_diffrn_reflns_theta_min         2.754
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       Block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3756
_refine_ls_number_restraints     6
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+24.0758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2196
_reflns_number_total             3756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03213g2.cif
_cod_data_source_block           RGR528_0m_a
_cod_original_cell_volume        8069.2(6)
_cod_database_code               7056749
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
_shelx_res_checksum              5997