Synthesis and structure of mono-bridged resorcinarene host: a ditopic receptor for ammonium guests
Salorinne, Kirsi; Tero, Tiia-Riikka; Riikonen, Kaisa; Nissinen, Maija; Organic & Biomolecular Chemistry 7 (2009) 4211–4217; doi:10.1039/b911389d

data_7150740
_publ_section_title
;
 Synthesis and structure of mono-bridged resorcinarene host: a ditopic
 receptor for ammonium guests
;
_journal_issue                   20
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              4211
_journal_page_last               4217
_journal_paper_doi               10.1039/b911389d
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C48 H66 O13'
_chemical_formula_weight         851.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.9590(10)
_cell_angle_beta                 72.573(2)
_cell_angle_gamma                83.647(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7736(3)
_cell_length_b                   14.6309(4)
_cell_length_c                   16.0249(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2249.32(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11384
_diffrn_reflns_theta_full        67.15
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7760
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0940P)^2^+1.5649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                5763
_reflns_number_total             7760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911389d.txt
_cod_data_source_block           I
_cod_original_cell_volume        2249.32(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150740