Bowl-Shaped Carbon Nanobelts Showing Size-Dependent Properties and Selective Encapsulation of C<sub>70</sub>.
Lu, Xuefeng; Gopalakrishna, Tullimilli Y.; Han, Yi; Ni, Yong; Zou, Ya; Wu, Jishan; Journal of the American Chemical Society 141 (2019) 5934–5941; doi:10.1021/jacs.9b00683

data_4128425
_publ_section_title
;
 Bowl-Shaped Carbon Nanobelts Showing Size-Dependent Properties and
 Selective Encapsulation of C<sub>70</sub>.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5934
_journal_page_last               5941
_journal_paper_doi               10.1021/jacs.9b00683
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C198 H198 O6'
_chemical_formula_weight         2673.55
_space_group_crystal_system      monoclinic
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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 0.992
_diffrn_measurement_device_type  'Bruker D8 venture'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_correction_T_min  0.3744
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_exptl_crystal_size_max          0.407
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_refine_diff_density_min         -0.676
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_refine_ls_extinction_coef       0.0164(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.2727
_refine_ls_R_factor_gt           0.2283
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5072
_refine_ls_wR_factor_ref         0.5377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17061
_reflns_number_total             31788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00683_si_002.cif
_cod_data_source_block           h804_sq
_cod_depositor_comments
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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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        18132.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4128425
_shelx_shelxl_version_number     2017/1
_computing_bruker_data_scaling   'SADABS V2018/1 (Bruker AXS Inc.)'
_shelx_res_checksum              77340
_shelx_hkl_checksum              64145
_shelx_fab_checksum              16840