Dicyclopenta[4,3,2,1- ghi:4',3',2',1'- pqr]perylene: A Bowl-Shaped Fragment of Fullerene C<sub>70</sub> with Global Antiaromaticity.
Zou, Ya; Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Han, Yi; Jiang, Qing; Wu, Jishan; Journal of the American Chemical Society 141 (2019) 7266–7270; doi:10.1021/jacs.9b03169

data_4128675
_publ_section_title
;
 Dicyclopenta[4,3,2,1- ghi:4',3',2',1'- pqr]perylene: A Bowl-Shaped
 Fragment of Fullerene C<sub>70</sub> with Global Antiaromaticity.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7266
_journal_page_last               7270
_journal_paper_doi               10.1021/jacs.9b03169
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C30 H20 Br2'
_chemical_formula_weight         540.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                95.837(4)
_cell_angle_beta                 91.786(4)
_cell_angle_gamma                109.762(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8193(11)
_cell_length_b                   10.9345(12)
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_cell_measurement_theta_min      2.46
_cell_volume                     1059.1(2)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            23048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_min         2.460
_exptl_absorpt_coefficient_mu    3.844
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
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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
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+0.7307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5299
_reflns_number_total             5943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03169_si_003.cif
_cod_data_source_block           I451
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4128675
_shelx_shelxl_version_number     2016/6
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelx_res_checksum              81574
_shelx_hkl_checksum              3402