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_7237967
_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         'C25 H16 O2, C H2 Cl2'
_chemical_formula_sum            'C26 H18 Cl2 O2'
_chemical_formula_weight         433.30
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-12
_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                90
_cell_angle_beta                 91.843(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1718(3)
_cell_length_b                   7.47627(19)
_cell_length_c                   30.8530(9)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5050
_cell_measurement_theta_min      4.8190
_cell_volume                     2114.52(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_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    -22.00  69.00   1.00    1.00    --    0.00  57.00 -90.00   91
  2  \w    -22.00  69.00   1.00    1.00    --    0.00  57.00-180.00   91
  3  \w     32.00 123.00   1.00    1.93    --   54.00  57.00  60.00   91
  4  \w    -15.00  71.00   1.00    1.93    --   54.00 -57.00-120.00   86
  5  \w    -15.00  76.00   1.00    1.93    --   54.00 -57.00 150.00   91
  6  \w     45.00 102.00   1.00    1.93    --   54.00  57.00 -30.00   57
  7  \w    102.00 128.00   1.00    1.93    --  108.00 -83.00-161.00   26
  8  \w     86.00 177.00   1.00    1.93    --  108.00  50.00 -30.00   91
  9  \w     59.00 131.00   1.00    1.93    --  108.00 -63.00-180.00   72
 10  \w     59.00 147.00   1.00    1.93    --  108.00 178.00 120.00   88
 11  \w     39.00  65.00   1.00    1.93    --  108.00 -83.00-161.00   26
 12  \w     90.00 166.00   1.00    1.93    --  108.00  63.00-150.00   76
 13  \w     81.00 139.00   1.00    1.93    --  108.00  38.00 -90.00   58
 14  \w     83.00 114.00   1.00    1.93    --  108.00 178.00 150.00   31
 15  \w    114.00 140.00   1.00    1.93    --  108.00  38.00   0.00   26
;
_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      -0.1034852000
_diffrn_orient_matrix_UB_12      -0.0341633000
_diffrn_orient_matrix_UB_13      -0.0394448000
_diffrn_orient_matrix_UB_21      0.0801501000
_diffrn_orient_matrix_UB_22      -0.1764679000
_diffrn_orient_matrix_UB_23      -0.0090609000
_diffrn_orient_matrix_UB_31      -0.1054161000
_diffrn_orient_matrix_UB_32      -0.1007594000
_diffrn_orient_matrix_UB_33      0.0292836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            7923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.540
_diffrn_reflns_theta_min         4.824
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       acicular
_exptl_crystal_F_000             896
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3048
_reflns_number_total             3923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04070f2.cif
_cod_data_source_block           PhTc-COOH
_cod_original_cell_volume        2114.51(10)
_cod_database_code               7237967
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N '
_reflns_odcompleteness_completeness 99.90
_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
2.a Secondary CH2 refined with riding coordinates:
 C1G(H1GA,H1GB)
2.b Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C1C(H1C), C6(H6), C8(H8), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C1D(H1D), C1E(H1E)
;
_shelx_res_checksum              45706
_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 1.921
_oxdiff_exptl_absorpt_empirical_full_min 0.759