Facile and versatile access to substituted hexabenzoovalene derivatives: characterization and optoelectronic properties.
Wang, Lijiao; Hao, Wei; Han, Yanbing; Shi, Yamei; Li, Shuzhou; Zhang, Chunfang; Xiao, Jinchong; Organic & biomolecular chemistry 17 (2019) 7964–7972; doi:10.1039/c9ob01446b

data_7157012
_publ_section_title
;
 Facile and versatile access to substituted hexabenzoovalene derivatives:
 characterization and optoelectronic properties.
;
_journal_issue                   34
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7964
_journal_page_last               7972
_journal_paper_doi               10.1039/c9ob01446b
_journal_volume                  17
_journal_year                    2019
_chemical_formula_sum            'C80 H80 N2 O4'
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-03-27 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.978(2)
_cell_length_b                   16.4871(15)
_cell_length_c                   16.0600(14)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.193
_cell_measurement_theta_min      2.471
_cell_volume                     6857.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16994
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.40
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.264
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_refine_ls_number_reflns         6035
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                3171
_reflns_number_total             6035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ob01446b4.cif
_cod_data_source_block           180904e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7157012.cif.
;
_cod_original_cell_volume        6857.4(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7157012