Electronic vs Steric Effects on the Stability of Anionic Species: A Case Study on the Ortho and Para Regioisomers of Organofullerenes.
Chang, Wei-Wei; Li, Zong-Jun; He, Fa-Gui; Sun, Tao; Gao, Xiang; The Journal of organic chemistry 80 (2015) 1557–1563; doi:10.1021/jo502475w

data_4030472
_publ_section_title
;
 Electronic vs Steric Effects on the Stability of Anionic Species: A Case
 Study on the Ortho and Para Regioisomers of Organofullerenes.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1557
_journal_page_last               1563
_journal_paper_doi               10.1021/jo502475w
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C78 H10 O'
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_chemical_name_systematic
; 
 ? 
;
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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                90.00
_cell_angle_beta                 102.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9318(8)
_cell_length_b                   17.8483(13)
_cell_length_c                   20.0007(15)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      21.27
_cell_measurement_theta_min      2.23
_cell_volume                     3804.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_number            22318
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
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_exptl_absorpt_coefficient_mu    0.098
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_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
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_refine_ls_extinction_method     none
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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^)+(0.0424P)^2^+0.6181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                4978
_reflns_number_total             6716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502475w_si_001.cif
_cod_data_source_block           w161
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030472.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4030472