Meta-analysis: the molecular organization of non-fullerene acceptors
Mondelli, Pierluigi; Boschetto, Gabriele; Horton, Peter N.; Tiwana, Priti; Skylaris, Chris-Kriton; Coles, Simon J.; Krompiec, Michal; Morse, Graham; Materials Horizons 7 (2020) 1062–1072; doi:10.1039/C9MH01439J

data_1552928
_publ_section_title
;
 Meta-analysis: the molecular organization of non-fullerene acceptors
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              1062
_journal_page_last               1072
_journal_paper_doi               10.1039/C9MH01439J
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C66 H66 N4 O2 S2'
_chemical_formula_sum            'C66 H66 N4 O2 S2'
_chemical_formula_weight         1011.34
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                72.096(4)
_cell_angle_beta                 75.545(4)
_cell_angle_gamma                88.839(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6679(4)
_cell_length_b                   12.5073(7)
_cell_length_c                   13.5784(6)
_cell_measurement_reflns_used    7308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.9060
_cell_measurement_theta_min      3.5270
_cell_volume                     1353.88(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00  94.00   0.50    0.75    --    5.00  50.00-129.00  356
  2  \w    -89.00  89.00   0.50    0.75    --    0.00   0.00-180.00  356
  3  \w    -89.00  89.00   0.50    0.75    --    0.00  50.00-129.00  356
  4  \w   -179.00  -1.00   0.50    3.00    --  -90.00  50.00-129.00  356
  5  \w   -179.00  -1.00   0.50    3.00    --  -90.00  52.00  -1.63  356
  6  \w   -179.00  -1.00   0.50    3.00    --  -90.00  59.00 117.15  356
  7  \w   -179.00  -1.00   0.50    3.00    --  -90.00  39.00  90.00  356
  8  \w   -179.00  -1.00   0.50    3.00    --  -90.00  59.00 -22.68  356
  9  \w   -179.00 -27.00   0.50    3.00    --  -90.00  59.00 -90.93  304
 10  \w    -53.00 -26.00   0.50    3.00    --  -90.00  59.00 166.97   54
 11  \w   -178.00 -98.00   0.50    3.00    --  -90.00  39.00-180.00  160
 12  \w    -60.00 -33.00   0.50    3.00    --  -90.00  39.00-180.00   54
 13  \w    -30.00  -2.00   0.50    3.00    --  -90.00  39.00-180.00   56
 14  \w   -139.00 -49.00   0.50    3.00    --  -90.00  57.00  61.10  180
 15  \w    -40.00 -15.00   0.50    3.00    --  -90.00  57.00  61.10   50
 16  \w   -178.00 -92.00   0.50    3.00    --  -90.00  59.00 166.97  172
 17  \w   -179.00 -19.00   0.50    3.00    --  -90.00  30.00 -30.00  320
 18  \w   -177.00 -21.00   0.50    3.00    --  -90.00  57.00  42.02  312
 19  \w   -178.00 -78.00   0.50    3.00    --  -90.00  59.00-132.34  200
 20  \w   -174.00-126.00   0.50    3.00    --  -90.00  59.00 112.91   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter \c goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0875332000
_diffrn_orient_matrix_UB_12      0.0331645000
_diffrn_orient_matrix_UB_13      0.0730581000
_diffrn_orient_matrix_UB_21      -0.0106615000
_diffrn_orient_matrix_UB_22      0.1253708000
_diffrn_orient_matrix_UB_23      -0.0595818000
_diffrn_orient_matrix_UB_31      -0.1613659000
_diffrn_orient_matrix_UB_32      0.0006484000
_diffrn_orient_matrix_UB_33      0.0795234000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22142
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.538
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of Pet. ether and chloroform'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0964P)^2^+0.2935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4117
_reflns_number_total             4925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mh01439j2.cif
_cod_data_source_block           IDIC
_cod_depositor_comments
;Adding full bibliography for 1552926--1552934.cif.

 Adding full bibliography for 1552926--1552934.cif.
;
_cod_database_code               1552928
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C66 H66 N4 O2 S2 '
_chemical_oxdiff_usercomment     4:IDIC
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.883
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C21(H21)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C33(H33A,H33B,H33C)
;
_shelx_res_checksum              12494
_shelx_hkl_checksum              77341
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 'Sample #4: IDIC'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.731