Enhancing the intermolecular singlet fission efficiency by controlling the self-assembly of amphipathic tetracene derivatives in aqueous solution
Tang, Zhaofeng; Zhou, Sainan; Wang, Xiangyang; Liu, Heyuan; Yan, Xinyu; Liu, Shanshan; Lu, Xiaoqing; Li, Xiyou; Journal of Materials Chemistry C 7 (2019) 11090–; doi:10.1039/C9TC04070F

data_7237968
_publ_section_title
;
 Enhancing the intermolecular singlet fission efficiency by controlling
 the self-assembly of amphipathic tetracene derivatives in aqueous
 solution
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11090
_journal_paper_doi               10.1039/C9TC04070F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '4(C24 H16)'
_chemical_formula_sum            'C96 H64'
_chemical_formula_weight         1217.47
_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     iterative
_audit_creation_date             2019-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-12 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.642(9)
_cell_angle_beta                 90.149(8)
_cell_angle_gamma                90.054(9)
_cell_formula_units_Z            2
_cell_length_a                   13.3341(14)
_cell_length_b                   14.3315(16)
_cell_length_c                   17.3246(17)
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.0290
_cell_measurement_theta_min      4.1690
_cell_volume                     3242.6(6)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.747
_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    -64.00 -22.00   1.00    1.00    --    0.00 -57.00 -30.00   42
  2  \w     23.00  60.00   1.00    1.00    --    0.00  57.00 120.00   37
  3  \w    -20.00  18.00   1.00    1.00    --    0.00 -57.00 -30.00   38
  4  \w    -14.00  62.00   1.00   15.00    --   54.00 -57.00-180.00   76
  5  \w     22.00  48.00   1.00   15.00    --   54.00  77.00-180.00   26
  6  \w     91.00 124.00   1.00   15.00    --   54.00  77.00-180.00   33
  7  \w     54.00 116.00   1.00   15.00    --   54.00  57.00 -90.00   62
  8  \w    -16.00  74.00   1.00   15.00    --   54.00 -38.00  30.00   90
  9  \w     37.00  80.00   1.00    5.00    --  108.00 -38.00 150.00   43
 10  \w    100.00 175.00   1.00    5.00    --  108.00 111.00-180.00   75
 11  \w     82.00 178.00   1.00    5.00    --  108.00  38.00 -90.00   96
 12  \w     81.00 112.00   1.00    5.00    --  108.00-111.00-150.00   31
 13  \w     72.00 149.00   1.00    5.00    --  108.00 178.00  30.00   77
 14  \w     38.00  99.00   1.00    5.00    --  108.00-111.00-180.00   61
 15  \w    100.00 178.00   1.00    5.00    --  108.00 111.00-150.00   78
 16  \w     45.00  72.00   1.00    5.00    --  108.00-111.00-150.00   27
 17  \w    116.00 159.00   1.00    5.00    --  108.00  77.00 -60.00   43
 18  \w     88.00 124.00   1.00    5.00    --  108.00 178.00 120.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0919800000
_diffrn_orient_matrix_UB_12      -0.0547346000
_diffrn_orient_matrix_UB_13      -0.0392805000
_diffrn_orient_matrix_UB_21      0.0507888000
_diffrn_orient_matrix_UB_22      0.0950136000
_diffrn_orient_matrix_UB_23      -0.0055381000
_diffrn_orient_matrix_UB_31      0.0480499000
_diffrn_orient_matrix_UB_32      0.0047365000
_diffrn_orient_matrix_UB_33      0.0816648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 0.770
_diffrn_reflns_Laue_measured_fraction_max 0.747
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13311
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.800
_diffrn_reflns_theta_min         1.684
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95734
_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            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.3185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             9345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04070f2.cif
_cod_data_source_block           PhTc
_cod_database_code               7237968
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 77.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C14(H14), C18(H18), C31(H31), C35(H35), C41(H41),
 C54(H54), C55(H55), C58(H58), C60(H60), C63(H63), C68(H68), C74(H74), C76(H76),
  C77(H77), C80(H80), C82(H82), C84(H84), C85(H85), C89(H89), C94(H94),
 C99(H99), C101(H101), C104(H104), C106(H106), C108(H108), C109(H109),
 C111(H111), C116(H116), C118(H118), C119(H119), C121(H121), C126(H126),
 C130(H130), C133(H133), C136(H136), C137(H137), C142(H142), C143(H143),
 C146(H146), C148(H148), C149(H149), C152(H152), C153(H153), C156(H156),
 C158(H158), C160(H160), C162(H162), C163(H163), C166(H166), C169(H169),
 C172(H172), C173(H173), C175(H175), C178(H178), C179(H179), C181(H181),
 C183(H183), C186(H186), C187(H187), C190(H190), C192(H192)
;
_shelx_res_checksum              535
_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 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.737