Selective encapsulation and extraction of hydrogenphosphate by a hydrogen bond donor tripodal receptor
Dey, Sandeep Kumar; Kataria, Archana; Pereira, Sybil; Harmalkar, Sarvesh S.; Mhaldar, Shashank; Gobre, Vivekanand V.; Janiak, Christoph; CrystEngComm  (2020) –; doi:10.1039/D0CE00834F

data_7241016
_publ_section_title
;
 Selective encapsulation and extraction of hydrogenphosphate by a hydrogen
 bond donor tripodal receptor
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00834F
_journal_year                    2020
_chemical_formula_sum            'C84 H127 N16 O17 P S'
_chemical_formula_weight         1696.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.991(2)
_cell_angle_beta                 99.589(3)
_cell_angle_gamma                104.672(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8359(11)
_cell_length_b                   18.7145(15)
_cell_length_c                   19.6641(15)
_cell_measurement_reflns_used    19087
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      3.13
_cell_volume                     4608.9(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            139657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_min         2.686
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   0.971
_exptl_transmission_factor_min   0.949
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         19009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+6.8488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8892
_reflns_number_total             19087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00834f2.cif
_cod_data_source_block           AUL_TBA2HPO4
_cod_database_code               7241016
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11940