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_4518454
_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         'C27 H26 N4 O S, 0.45(O)'
_chemical_formula_sum            'C27 H26 N4 O1.45 S'
_chemical_formula_weight         461.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-12-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.265(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1525(17)
_cell_length_b                   22.975(3)
_cell_length_c                   15.2020(17)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.634
_cell_measurement_theta_min      3.014
_cell_volume                     4720.3(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1087
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            82592
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1949
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.1035
_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^)+(0.1537P)^2^+15.6818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2871
_refine_ls_wR_factor_ref         0.3350
_reflns_number_gt                6302
_reflns_number_total             10086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c21651_si_003.cif
_cod_data_source_block           1
_cod_database_code               4518454
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4) = Uanis(O5)
3. Others
 Fixed Sof: O3(0.4) O5(0.1) O4(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C49(H49A,H49B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C32(H32), C33(H33),
 C34(H34), C35(H35), C40(H40), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'