Synthesis and Structure of an Open-Cage Thiafullerene C69S: Reactivity Differences of an Open-Cage C70 Tetraketone Relative to Its C60 Analogue.
Zhang, Rui; Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro; Journal of the American Chemical Society 136 (2014) 8193–8196; doi:10.1021/ja504054s

data_4121932
_publ_section_title
;
 Synthesis and Structure of an Open-Cage Thiafullerene C69S: Reactivity
 Differences of an Open-Cage C70 Tetraketone Relative to Its C60 Analogue.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8193
_journal_page_last               8196
_journal_paper_doi               10.1021/ja504054s
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C138.5 H82 N6 Ni O3'
_chemical_formula_weight         1936.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.8959(9)
_cell_angle_beta                 102.9910(10)
_cell_angle_gamma                99.4224(12)
_cell_formula_units_Z            2
_cell_length_a                   14.6820(3)
_cell_length_b                   14.9432(3)
_cell_length_c                   22.5408(4)
_cell_measurement_temperature    103(2)
_cell_volume                     4526.19(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0550
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65572
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.059
_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     1415
_refine_ls_number_reflns         15271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0789
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1550P)^2^+1.6829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                12879
_reflns_number_total             15271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504054s_si_004.cif
_cod_data_source_block           mm37-40
_cod_depositor_comments
;Adding full bibliography for 4121930--4121933.cif.

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Tricrinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4526.18(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C138.50 H82 N6 Ni O3'
_cod_database_code               4121932