Diindolylquinoxalines: Effective Indole-Based Receptors for Phosphate Anion
Jonathan L. Sessler; Dong-Gyu Cho; Vincent Lynch; Journal of the American Chemical Society 128 (2006) 16518–16519; doi:10.1021/ja067720b

data_4111322
_publ_section_title
;
 Diindolylquinoxalines: Effective Indole-Based Receptors for Phosphate
 Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16518
_journal_page_last               16519
_journal_paper_doi               10.1021/ja067720b
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '2 C24 H15 N5 O2, 2 C16 H36 N +1, 2 H2 P O4 -1'
_chemical_formula_sum            'C40 H53 N6 O6 P'
_chemical_formula_weight         744.85
_space_group_IT_number           14
_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                 110.106(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3678(5)
_cell_length_b                   25.6110(7)
_cell_length_c                   16.8824(4)
_cell_measurement_reflns_used    14549
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     7863.8(4)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w 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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1925
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       laths
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00119(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     964
_refine_ls_number_reflns         13603
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2211
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+4.9257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                5816
_reflns_number_total             13603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067720bsi20061028_115030.cif
_cod_data_source_block           diqp
_cod_original_cell_volume        7863.8(3)
_cod_database_code               4111322