Bilayer Packing of Amphiphilic Cationic Fullerenes in Crystalline Salts: Models for Self-Assembled Nanostructures
Chancellor, Christopher J.; Thorn, Adrienne A.; Beavers, Christine M.; Olmstead, Marilyn M.; Balch, Alan L.; Crystal Growth & Design 8 (2008) 976–; doi:10.1021/cg070643r

data_4503162
_publ_section_title
;
 Bilayer Packing of Amphiphilic Cationic Fullerenes in Crystalline Salts:
 Models for Self-Assembled Nanostructures
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              976
_journal_paper_doi               10.1021/cg070643r
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C65 H12 N, C2 H5 I, I'
_chemical_formula_sum            'C67 H17 I2 N'
_chemical_formula_weight         1089.62
_chemical_name_common
;
{C~60~[CH~2~N(CH~3~)(CH~2~CH~3~)]CH~2~}I^.^CH~3~CH~2~I
;
_chemical_name_systematic
; 
 N-methyl-N-ethyl-3,4-[60]fulleropyrrolidium iodide ethylliodide solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.645(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8929(18)
_cell_length_b                   17.476(3)
_cell_length_c                   21.884(4)
_cell_measurement_reflns_used    28182
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.58
_cell_measurement_theta_min      2.25
_cell_volume                     3771.1(12)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29154
_diffrn_reflns_theta_full        33.60
_diffrn_reflns_theta_max         33.60
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.868
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.525(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         18076
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+16.7358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                16326
_reflns_number_total             18076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg070643r-file003.cif
_cod_data_source_block           cb49
_cod_original_cell_volume        3771.2(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4503162