Fluorescent Acridine-Based Receptors for H2PO4-
Vicente Martí-Centelles; M. Isabel Burguete; Francisco Galindo; M. Angeles Izquierdo; D. Krishna Kumar; Andrew J.P. White; Santiago V. Luis; Ramón Vilar; Journal of Organic Chemistry 77 (2012) 490–500; doi:10.1021/jo202077v

data_4026863
_publ_section_title
;
 Fluorescent Acridine-Based Receptors for H2PO4-
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              490
_journal_page_last               500
_journal_paper_doi               10.1021/jo202077v
_journal_volume                  77
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_moiety
'C41 H41 N5 O2, 2(H2 P O4), 0.5(H3 P O4), 2.33(H2 O)'
_chemical_formula_sum            'C41 H51.17 N5 O14.33 P2.5'
_chemical_formula_weight         920.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   30.4865(6)
_cell_length_b                   30.4865(6)
_cell_length_c                   12.0383(4)
_cell_measurement_reflns_used    10534
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1706
_cell_measurement_theta_min      3.2497
_cell_volume                     9689.7(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27670
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4359
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 4735 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.10(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10055
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2622
_reflns_number_gt                6751
_reflns_number_total             10055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202077v_si_002.cif
_cod_data_source_block           '[2-H2](H2PO4)2'
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'C41 H51.17 N5 O14.33 P2.50'
_cod_database_code               4026863