Tuning the molecular packing and energy levels of fullerene acceptors for polymer solar cells
Tian, Chengbo; Chen, Miaomiao; Tian, Hanrui; Nan, Ziang; Liang, Yuming; Wei, Zhanhua; Journal of Materials Chemistry C 7 (2019) 12688–; doi:10.1039/C9TC04111G

data_7237970
_publ_section_title
;
 Tuning the molecular packing and energy levels of fullerene acceptors for
 polymer solar cells
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12688
_journal_paper_doi               10.1039/C9TC04111G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C72 H10 O S'
_chemical_formula_sum            'C72 H10 O S'
_chemical_formula_weight         922.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2019-04-03 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.027(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5012(4)
_cell_length_b                   17.5328(3)
_cell_length_c                   21.1857(5)
_cell_measurement_reflns_used    10611
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.8010
_cell_measurement_theta_min      3.8270
_cell_volume                     7172.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega  108.00  146.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000   90.0000 38

  2 omega  135.00  162.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000    0.0000 27

  3 omega   96.00  165.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000   60.0000 69

  4 omega   69.00  163.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   30.0000  150.0000 94

  5 omega   96.00  153.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000 -150.0000 57

  6 omega   27.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000 -180.0000 59

  7 omega   13.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000  -30.0000 69

  8 omega  -45.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6297   37.0000 -120.0000 80

  9 omega  -86.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6297   19.0000    0.0000 116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0231677000
_diffrn_orient_matrix_UB_12      -0.0069019000
_diffrn_orient_matrix_UB_13      0.0663917000
_diffrn_orient_matrix_UB_21      -0.0697016000
_diffrn_orient_matrix_UB_22      0.0375273000
_diffrn_orient_matrix_UB_23      -0.0256529000
_diffrn_orient_matrix_UB_31      -0.0310811000
_diffrn_orient_matrix_UB_32      -0.0791896000
_diffrn_orient_matrix_UB_33      -0.0179886000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26197
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        64.994
_diffrn_reflns_theta_max         64.994
_diffrn_reflns_theta_min         3.285
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         12055
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0981P)^2^+1.3506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9879
_reflns_number_total             12055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04111g2.cif
_cod_data_source_block           exp_5480
_cod_database_code               7237970
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.779
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C005) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C00L(H00L), C014(H014), C017(H017), C01Y(H01Y), C01Z(H01Z),
 C02E(H02E), C03A(H03A), C03H(H03H), C03K(H03K), C03T(H03T), C041(H041),
 C042(H042), C043(H043)
3.b Idealised Me refined as rotating group:
 C040(H04A,H04B,H04C), C044(H04D,H04E,H04F)
;
_olex2_submission_special_instructions 'No special instructions were received'