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_4503160
_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         'C63 H8 N, C2 Cl2 O2 Rh, C S2'
_chemical_formula_sum            'C66 H8 Cl2 N O2 Rh S2'
_chemical_formula_weight         1084.66
_chemical_name_common            '[C60(CH2NH(CH3)CH2)+][Rh(CO)2CL2-].CS2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.960(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.880(4)
_cell_length_b                   9.9487(16)
_cell_length_c                   17.358(3)
_cell_measurement_reflns_used    6048
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2.4
_cell_volume                     3900.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'XP, SHELXTL 5.1(Sheldrick, 1994), ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35081
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.002
_refine_diff_density_max         2.041
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                4779
_reflns_number_total             7043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg070643r-file001.cif
_cod_data_source_block           cjc15f
_cod_original_cell_volume        3900.0(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4503160