Cation binding resorcinarene bis-crowns: the effect of lower rim alkyl chain length on crystal packing and solid lipid nanoparticles
Helttunen, Kaisa; Salorinne, Kirsi; Barboza, Tahnie; Barbosa, Hélène Campos; Suhonen, Aku; Nissinen, Maija; New Journal of Chemistry 36 (2012) 789–; doi:10.1039/c2nj20981k

data_7052866
_publ_section_title
;
 Cation binding resorcinarene bis-crowns: the effect of lower rim alkyl
 chain length on crystal packing and solid lipid nanoparticles
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              789
_journal_paper_doi               10.1039/c2nj20981k
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C68 H100 F12 K2 O14 P2'
_chemical_formula_weight         1509.62
_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                109.330(3)
_cell_angle_beta                 95.789(3)
_cell_angle_gamma                89.952(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1107(5)
_cell_length_b                   17.0139(10)
_cell_length_c                   22.9177(11)
_cell_measurement_reflns_used    6933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.99
_cell_measurement_theta_min      2.75
_cell_volume                     3698.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.1246
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16668
_diffrn_reflns_theta_full        63.99
_diffrn_reflns_theta_max         63.99
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Majewski, Borek & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         11625
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+9.9450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2834
_reflns_number_gt                6933
_reflns_number_total             11625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20981k.txt
_cod_data_source_block           C5K2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052866