Lithium cation enhances anion binding in a tripodal phosphine oxide-based ditopic receptor
Jesse V. Gavette; Juven Lara; Orion B. Berryman; Lev N. Zakharov; Michael M. Haley; Darren W. Johnson; Chem.Commun. 47 (2011) 7653–; doi:10.1039/c1cc12475g

data_7106619
_publ_section_title
;
 Lithium cation enhances anion binding in a tripodal phosphine oxide-based
 ditopic receptor
;
_journal_name_full               Chem.Commun.
_journal_page_first              7653
_journal_paper_doi               10.1039/c1cc12475g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C30 H36 N9 O19 P S3'
_chemical_formula_weight         953.83
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.969(4)
_cell_length_b                   26.969(4)
_cell_length_c                   4.7896(9)
_cell_measurement_reflns_used    1229
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.97
_cell_measurement_theta_min      2.61
_cell_volume                     3016.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8003
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2156
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                1633
_reflns_number_total             2156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12475g.txt
_cod_data_source_block           ob177n
_cod_original_cell_volume        3016.8(8)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7106619