Selective binding of substrates using sodium salts of linked C3 symmetric aryl oxides
Dinger, Maarten B.; Scott, Michael J.; Chemical Communications  (1999) 2525–; doi:10.1039/a907476g

data_7110719
_publ_section_title
;
 Selective binding of substrates using sodium salts of linked C3 symmetric
 aryl oxides
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2525
_journal_paper_doi               10.1039/a907476g
_journal_year                    1999
_chemical_formula_sum            'C106.6 H163.2 Cl17.2 Na6 O6'
_chemical_formula_weight         2288.45
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   calculated
_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            3
_cell_length_a                   14.4230(16)
_cell_length_b                   14.4230(16)
_cell_length_c                   50.468(8)
_cell_measurement_temperature    173(2)
_cell_volume                     9092(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.1427
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            16493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.626345
_exptl_absorpt_correction_T_min  1.000000
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             3628
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+24.2015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                3138
_reflns_number_total             3568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907476gsup1.cif
_cod_data_source_block           2b.8.6CH2Cl2
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C106.60 H163.20 Cl17.20 Na6 O6'
_cod_database_code               7110719