A general approach to non-fullerene electron acceptors based on the corannulene motif
Barát, Viktor; Budanović, Maja; Halilovic, Dzeneta; Huh, June; Webster, Richard D.; Mahadevegowda, Surendra H.; Stuparu, Mihaiela C.; Chemical Communications  (2019) –; doi:10.1039/C9CC00327D

data_7123028
_publ_section_title
;
 A general approach to non-fullerene electron acceptors based on the
 corannulene motif
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00327D
_journal_year                    2019
_chemical_formula_sum            'C57 H42.5 Cl6 O10.25 S5'
_chemical_formula_weight         1264.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2019-01-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.1609(8)
_cell_angle_beta                 105.7823(9)
_cell_angle_gamma                103.3141(8)
_cell_formula_units_Z            2
_cell_length_a                   13.8270(4)
_cell_length_b                   14.0069(3)
_cell_length_c                   15.7081(4)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    105.(2)
_cell_measurement_theta_max      31.1843
_cell_measurement_theta_min      2.2748
_cell_volume                     2780.05(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.97
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.200
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_refine_ls_R_factor_all          0.0943
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+3.6579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                12729
_reflns_number_total             18402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00327d2.cif
_cod_data_source_block           ms36m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 
;
_cod_original_formula_sum        'C57 H42.50 Cl6 O10.25 S5'
_cod_database_code               7123028
_shelx_res_checksum              37512