Synthesis and Characterization of Contorted Pentabenzo-Fused Coronenes as Semiconducting Materials.
Tao, Yu-Tai; Pola, Someshwar; Kumar, Sushil; Islam, M. Minarul; The Journal of organic chemistry 82 (2017) 8067–8071; doi:10.1021/acs.joc.7b01328

data_4037514
_publ_section_title
;
 Synthesis and Characterization of Contorted Pentabenzo-Fused Coronenes as
 Semiconducting Materials.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8067
_journal_page_last               8071
_journal_paper_doi               10.1021/acs.joc.7b01328
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C44 H22'
_chemical_formula_sum            'C44 H22'
_chemical_formula_weight         550.62
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.31
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_cell_volume                     5080.1(2)
_computing_cell_refinement       'Bruker APEX2'
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.00(10)
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_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -47
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_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.37
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_exptl_absorpt_coefficient_mu    0.082
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_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_max          0.28
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_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         5190
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_refine_ls_restrained_S_all      1.034
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.9626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
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_reflns_number_gt                4231
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b01328_si_002.cif
_cod_data_source_block           i13222
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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_original_sg_symbol_H-M      Pbca
_cod_database_code               4037514