Ion pair receptors based on anion-p interaction
Yin Chen; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang; Chem.Commun. 47 (2011) 8112–; doi:10.1039/c1cc12075a

data_7106634
_publ_section_title
;
 Ion pair receptors based on anion-p interaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              8112
_journal_paper_doi               10.1039/c1cc12075a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C28 H30 N8 O8), C H2 Cl2'
_chemical_formula_sum            'C57 H62 Cl2 N16 O16'
_chemical_formula_weight         1298.13
_chemical_name_systematic
;
?
;
_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                 114.634(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.195(6)
_cell_length_b                   25.537(9)
_cell_length_c                   17.451(7)
_cell_measurement_reflns_used    716
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     6155(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39451
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.9204
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+12.0976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                9376
_reflns_number_total             11126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12075a.txt
_cod_data_source_block           sa914
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106634