Initial Structural Studies of Charged Receptors That Bind to Inorganic Phosphate Anion and to an Anionic Phospholipid Found in Bacterial Membranes
Manjula B. Koralegedara; Hong W. Aw; Dennis H. Burns; Journal of Organic Chemistry 76 (2011) 1930–1933; doi:10.1021/jo102383j

data_4026123
_publ_section_title
;
 Initial Structural Studies of Charged Receptors That Bind to Inorganic
 Phosphate Anion and to an Anionic Phospholipid Found in Bacterial
 Membranes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1930
_journal_page_last               1933
_journal_paper_doi               10.1021/jo102383j
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C26 H40 F12 N2 O2 P2'
_chemical_formula_weight         702.54
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.19
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.272
_cell_length_b                   34.671
_cell_length_c                   8.925
_cell_measurement_temperature    293(2)
_cell_volume                     3160.022
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2432
_diffrn_reflns_av_sigmaI/netI    0.3064
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22674
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.236
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1456
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.2854
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                1875
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo102383j_si_001.cif
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