C60 Pyrrolidine Bis-carboxylic Acid Derivative as a Versatile Precursor for Biocompatible Fullerenes.
Aroua, Safwan; Schweizer, W. Bernd; Yamakoshi, Yoko; Organic letters 16 (2014) 1688–1691; doi:10.1021/ol500363r

data_1513929
_publ_section_title
;
 C60 Pyrrolidine Bis-carboxylic Acid Derivative as a Versatile Precursor
 for Biocompatible Fullerenes.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1688
_journal_page_last               1691
_journal_paper_doi               10.1021/ol500363r
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C75 H27 N O4'
_chemical_formula_sum            'C75 H27 N O4'
_chemical_formula_weight         1005.98
_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                105.938(2)
_cell_angle_beta                 93.370(2)
_cell_angle_gamma                108.963(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1322(2)
_cell_length_b                   14.7200(4)
_cell_length_c                   15.8556(4)
_cell_measurement_reflns_used    2083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.17
_cell_measurement_theta_min      3.34
_cell_volume                     2121.81(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'Incoatec I\S microfocus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4913
_diffrn_reflns_theta_full        55.89
_diffrn_reflns_theta_max         55.89
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.405
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.405
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                4043
_reflns_number_total             4913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol500363r_si_002.cif
_cod_data_source_block           5_cu_d230711_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2121.81(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513929