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_7106618
_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            'C24 H49 N6 O12 P'
_chemical_formula_weight         644.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                93.405(3)
_cell_angle_beta                 109.288(3)
_cell_angle_gamma                111.239(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1651(19)
_cell_length_b                   13.264(2)
_cell_length_c                   13.360(2)
_cell_measurement_reflns_used    2286
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.59
_cell_volume                     1704.2(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CBruker Apex CD 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0561P)^2^+0.7124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                4435
_reflns_number_total             6003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12475g.txt
_cod_data_source_block           jgar1
_cod_original_cell_volume        1704.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106618