Supramolecular Engineering of Efficient Artificial Light-Harvesting Systems from Cyanovinylene Chromophores and Pillar[5]arene-Based Polymer Hosts.
Wang, Xing-Huo; Lou, Xin-Yue; Lu, Tong; Wang, Chunyu; Tang, Jun; Liu, Fengqi; Wang, Yan; Yang, Ying-Wei; ACS applied materials & interfaces 13 (2021) 4593–4604; doi:10.1021/acsami.0c21651

data_4518455
_publ_section_title
;
 Supramolecular Engineering of Efficient Artificial Light-Harvesting
 Systems from Cyanovinylene Chromophores and Pillar[5]arene-Based Polymer
 Hosts.
;
_journal_issue                   3
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4593
_journal_page_last               4604
_journal_paper_doi               10.1021/acsami.0c21651
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C25 H26 N4 O S'
_chemical_formula_sum            'C25 H26 N4 O S'
_chemical_formula_weight         430.56
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                99.8890(10)
_cell_angle_beta                 98.5000(10)
_cell_angle_gamma                111.2700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2816(4)
_cell_length_b                   10.7860(3)
_cell_length_c                   11.5784(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.564
_cell_measurement_theta_min      2.985
_cell_volume                     1147.48(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      294.5
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30927
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9821
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.3983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                4451
_reflns_number_total             6424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c21651_si_002.cif
_cod_data_source_block           33
_cod_database_code               4518455
_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. Rigid bond restraints
 N3, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S1A)
Uanis(N3) = Uanis(N3A)
4. Others
 Sof(N3A)=Sof(S1A)=1-FVAR(1)
 Sof(S1)=Sof(N3)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C13(H13A,H13B), C15(H15A,
 H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C10(H10), C9(H9), C24(H24), C21(H21), C23(H23), C22(H22)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'