Discovery of S···C≡N Intramolecular Bonding in a Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and Dye···TiO2 Anchoring Characteristics for Dye-Sensitized Solar Cells.
Cole, Jacqueline M.; Blood-Forsythe, Martin A; Lin, Tze-Chia; Pattison, Philip; Gong, Yun; Vázquez-Mayagoitia, Álvaro; Waddell, Paul G.; Zhang, Lei; Koumura, Nagatoshi; Mori, Shogo; ACS applied materials & interfaces 9 (2017) 25952–25961; doi:10.1021/acsami.7b03522

data_4514182
_publ_section_title
;
 Discovery of S&#x00B7;&#x00B7;&#x00B7;C\\tb N Intramolecular Bonding in a
 Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and
 Dye&#x00B7;&#x00B7;&#x00B7;TiO2 Anchoring Characteristics for
 Dye-Sensitized Solar Cells.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              25952
_journal_page_last               25961
_journal_paper_doi               10.1021/acsami.7b03522
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C58 H70 N2 O2 S4'
_chemical_formula_weight         955.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.79
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.841
_cell_length_b                   10.611
_cell_length_c                   24.928
_cell_measurement_reflns_used    15465
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.06
_cell_volume                     5137.443
_computing_cell_refinement       'CrysAlisPro, version 171.35.11a'
_computing_data_collection       'CrysAlisPro, version 171.35.11a'
_computing_data_reduction        'CrysAlisPro, version 171.35.11a'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'KUMA kappa diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Si(100)
_diffrn_radiation_source         'BM01 beam line at the ESRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69800
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75100
_diffrn_reflns_theta_full        30.86
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
Sheldrick, G. M. (1996). SADABS. University of Goettingen, Germany
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         15465
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+4.2817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2241
_reflns_number_gt                10641
_reflns_number_total             15465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b03522_si_002.cif
_cod_data_source_block           mk2
_cod_original_cell_volume        5137.4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4514182