Structure and spectral properties of fullerene ‒ tetraoctylammonium bromide composition in neutral and ionic states: experimental data and theoretical analysis
Shestakov, Alexander F.; Konarev, Dmitri V.; Simonov, Sergey V.; Khasanov, Salavat S.; Lapshin, Alexander N.; Goldshleger, Nataliya F.; RSC Advances 3 (2013) 8341–; doi:10.1039/c3ra22787a

data_7238903
_publ_section_title
;
 Structure and spectral properties of fullerene -- tetraoctylammonium
 bromide composition in neutral and ionic states: experimental data and
 theoretical analysis
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              8341
_journal_paper_doi               10.1039/c3ra22787a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C32 H68 N, C60'
_chemical_formula_sum            'C92 H68 N'
_chemical_formula_weight         1187.47
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7270(10)
_cell_length_b                   18.251(2)
_cell_length_c                   22.211(2)
_cell_measurement_reflns_used    14375
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      31.3105
_cell_measurement_theta_min      1.7732
_cell_volume                     5969.9(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
; SIR'2004 (Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G.L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst., 36, 1103)
;
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84697
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.38
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2154
_refine_ls_number_reflns         17886
_refine_ls_number_restraints     20179
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1222
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3110
_refine_ls_wR_factor_ref         0.3396
_reflns_number_gt                9110
_reflns_number_total             17886
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ra22787a.txt
_cod_data_source_block           c60_toa_2_250k
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7238903