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_4121930
_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            'C102 H48 N2 O7.5'
_chemical_formula_weight         1421.42
_chemical_name_systematic
; 
 ? 
;
_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                97.7600(4)
_cell_angle_beta                 94.6572(4)
_cell_angle_gamma                101.0449(3)
_cell_formula_units_Z            2
_cell_length_a                   10.96900(10)
_cell_length_b                   14.08040(10)
_cell_length_c                   20.8984(2)
_cell_measurement_temperature    103(2)
_cell_volume                     3119.84(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56138
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9958
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            balck
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         11485
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+10.6023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2680
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                10119
_reflns_number_total             11485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504054s_si_003.cif
_cod_data_source_block           rz68c
_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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C102 H48 N2 O7.50'
_cod_database_code               4121930