Conformational polymorphism and amphiphilic properties of resorcinarene octapodands.
Helttunen, Kaisa; Nauha, Elisa; Kurronen, Anni; Shahgaldian, Patrick; Nissinen, Maija; Organic & biomolecular chemistry 9 (2011) 906–914; doi:10.1039/C0OB00602E

data_7151666
_publ_section_title
;
 Conformational polymorphism and amphiphilic properties of
 resorcinarene octapodands.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              906
_journal_page_last               914
_journal_paper_doi               10.1039/C0OB00602E
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C132 H163 N16 O25.5'
_chemical_formula_weight         2381.78
_chemical_name_systematic
;
?
;
_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                77.841(3)
_cell_angle_beta                 77.976(2)
_cell_angle_gamma                74.025(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6739(5)
_cell_length_b                   20.5874(7)
_cell_length_c                   25.8506(9)
_cell_measurement_temperature    173(2)
_cell_volume                     6257.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.704
_diffrn_measured_fraction_theta_max 0.704
_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  0.1675
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20941
_diffrn_reflns_theta_full        64.85
_diffrn_reflns_theta_max         64.85
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.8696
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Majewski, Borek & Minor, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2542
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0023(3)
_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   1.283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1489
_refine_ls_number_reflns         14939
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.2509
_refine_ls_R_factor_gt           0.1458
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3528
_refine_ls_wR_factor_ref         0.4282
_reflns_number_gt                7014
_reflns_number_total             14939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00602E.TXT
_cod_data_source_block           5A
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C132 H163 N16 O25.50'
_cod_database_code               7151666