Comparison of Linear- and Star-Shaped Fused-Ring Electron Acceptors
Cai, Guilong; Wang, Wei; Zhou, Jiadong; Xiao, Yiqun; Liu, Kuan; Xie, Zengqi; Lu, Xinhui; Lian, Jiarong; Zeng, Pengju; Wang, Yiping; Zhan, Xiaowei; ACS Materials Letters 1 (2019) 367–; doi:10.1021/acsmaterialslett.9b00253

data_4515202
_publ_section_title
;
 Comparison of Linear- and Star-Shaped Fused-Ring Electron Acceptors
;
_journal_issue                   3
_journal_name_full               'ACS Materials Letters'
_journal_page_first              367
_journal_paper_doi               10.1021/acsmaterialslett.9b00253
_journal_volume                  1
_journal_year                    2019
_chemical_formula_moiety         'C94 H78 F4 N4 O2 S4'
_chemical_formula_sum            'C94 H78 F4 N4 O2 S4'
_chemical_formula_weight         1499.84
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.631(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.4434(18)
_cell_length_b                   11.1624(3)
_cell_length_c                   19.7605(9)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    149.97(10)
_cell_measurement_theta_max      72.2430
_cell_measurement_theta_min      2.6680
_cell_volume                     7530.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (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      149.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_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    -26.00  12.00   0.50    6.00    --    0.00 -19.00-120.00   76
  2  \w    -46.00  13.00   0.50    6.00    --    0.00 -72.00 120.00  118
  3  \w    -88.00 -18.00   0.50    6.00    --    0.00 -19.00-180.00  140
  4  \w    -69.00 -38.00   0.50    6.00    --    0.00 -19.00-120.00   62
  5  \w   -182.00 -90.00   0.50   24.00    --  -98.80 -38.00  30.00  184
  6  \w   -112.00 -20.00   0.50   24.00    --  -98.80  19.00   0.00  184
  7  \w   -108.00 -10.00   0.50   24.00    --  -98.80  38.00 -30.00  196
  8  \w   -130.00 -88.00   0.50   24.00    --  -98.80 -38.00   0.00   84
  9  \w   -183.00-131.00   0.50   24.00    --  -98.80 -38.00   0.00  104
 10  \w   -187.00-150.00   0.50   24.00    --  -98.80 -57.00  90.00   74
 11  \w   -112.00 -21.00   0.50   24.00    --  -98.80  38.00 150.00  182
 12  \w   -106.00 -28.00   0.50   24.00    --  -98.80  19.00-180.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0443246000
_diffrn_orient_matrix_UB_12      -0.0172758000
_diffrn_orient_matrix_UB_13      0.0002915000
_diffrn_orient_matrix_UB_21      0.0083492000
_diffrn_orient_matrix_UB_22      -0.0947933000
_diffrn_orient_matrix_UB_23      0.0566154000
_diffrn_orient_matrix_UB_31      0.0001963000
_diffrn_orient_matrix_UB_32      0.0987753000
_diffrn_orient_matrix_UB_33      0.0546789000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36243
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.918
_diffrn_reflns_theta_min         2.589
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
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    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         14746
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.1040
_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^)+(0.1569P)^2^+2.4440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2601
_refine_ls_wR_factor_ref         0.3219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6530
_reflns_number_total             14746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz9b00253_si_003.cif
_cod_data_source_block           w1_46
_cod_database_code               4515202
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 C6-C5 = C5-C2 = C2-C02V
 1.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C023(H02A,H02B), C027(H02C,H02D), C029(H02E,H02F), C02B(H02H,H02I), C02E(H02N,
 H02O), C02H(H02T,H02U), C02I(H02V,H02W), C02K(H02Y,H), C02L(H02Z,HA), C02M(H02,
 HB), C02N(H0AA,HC), C02O(H1AA,HD), C02P(H2AA,HE), C02S(H4AA,HF), C02T(H5AA,HG),
  C02U(H6AA,HH), C02V(H7AA,HI), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00Q(H00Q), C00W(H00W), C00Y(H00Y), C013(H013), C017(H017),
 C01D(H01D), C01F(H01F), C01I(H01I), C01N(H01N), C01Q(H01Q), C01S(H01S),
 C01T(H01T), C01V(H01V), C01W(H01W), C020(H020), C021(H021), C024(H024),
 C025(H025), C026(H026), C028(H028), C02A(H02G), C02C(H02J), C02F(H02P),
 C02J(H02X), C02Q(H3AA)
3.c Idealised Me refined as rotating group:
 C02D(H02K,H02L,H02M), C02G(H02Q,H02R,H02S), C02W(H8AA,HJ,HK), C02X(H9AA,HL,HM)
;
_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 1.713
_oxdiff_exptl_absorpt_empirical_full_min 0.519