N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cells
Meinhardt, Ute; Lodermeyer, Fabian; Schaub, Tobias A.; Kunzmann, Andreas; Dral, Pavlo O.; Sale, Anna Chiara; Hampel, Frank; Guldi, Dirk M.; Costa, Ruben D.; Kivala, Milan; RSC Adv. 6 (2016) 67372–; doi:10.1039/C6RA14799B

data_7226002
_publ_section_title
;
 N-Heterotriangulene chromophores with 4-pyridyl anchors for
 dye-sensitized solar cells
;
_journal_issue                   71
_journal_name_full               'RSC Adv.'
_journal_page_first              67372
_journal_paper_doi               10.1039/C6RA14799B
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C37 H33 N3'
_chemical_formula_sum            'C37 H33 N3'
_chemical_formula_weight         519.66
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-25
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.262(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0018(6)
_cell_length_b                   11.1825(4)
_cell_length_c                   16.9177(7)
_cell_measurement_reflns_used    2387
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      61.7311
_cell_measurement_theta_min      4.8337
_cell_volume                     2662.45(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.9865
_diffrn_measured_fraction_theta_max 0.9509
_diffrn_measurement_details
;
  1 omega  -85.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 50

  2 omega -125.00  -80.00   1.0000    2.4200
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -120.0000 45

  3 omega  106.00  133.00   1.0000    2.4200
omega____ theta____ kappa____ phi______ frames
    -       82.4168  125.0000 -150.0000 27

  4 omega    6.00   91.00   1.0000    2.4200
omega____ theta____ kappa____ phi______ frames
    -       82.4168  -30.0000  120.0000 85

  5 omega   54.00  154.00   1.0000    2.4200
omega____ theta____ kappa____ phi______ frames
    -       82.4168   61.0000  -90.0000 100

  6 omega  107.00  156.00   1.0000    2.4200
omega____ theta____ kappa____ phi______ frames
    -       82.4168  125.0000   60.0000 49

  7 omega   59.00  137.00   1.0000    2.4200
omega____ theta____ kappa____ phi______ frames
    -       82.4168   45.0000   60.0000 78
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1068692000
_diffrn_orient_matrix_UB_12      -0.0102540000
_diffrn_orient_matrix_UB_13      -0.0511959000
_diffrn_orient_matrix_UB_21      -0.0152008000
_diffrn_orient_matrix_UB_22      -0.0695615000
_diffrn_orient_matrix_UB_23      0.0729623000
_diffrn_orient_matrix_UB_31      -0.0181753000
_diffrn_orient_matrix_UB_32      0.1184284000
_diffrn_orient_matrix_UB_33      0.0383809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7256
_diffrn_reflns_theta_full        61.82
_diffrn_reflns_theta_max         61.82
_diffrn_reflns_theta_min         4.84
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2111
_exptl_crystal_size_mid          0.1581
_exptl_crystal_size_min          0.0368
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0618P)^2^+0.4246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2805
_reflns_number_total             4019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra14799b2.cif
_cod_data_source_block           um08
_cod_original_cell_volume        2662.46(17)
_cod_database_code               7226002
_chemical_oxdiff_formula         'C37 H33 N3'
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86