Crystallinity and morphology effects on a solvent-processed solar cell using a triarylamine-substituted squaraine.
Karak, Supravat; Homnick, Paul J.; Della Pelle, Andrea M.; Bae, Youngju; Duzhko, Volodimyr V.; Liu, Feng; Russell, Thomas P.; Lahti, Paul M.; Thayumanavan, S.; ACS applied materials & interfaces 6 (2014) 11376–11384; doi:10.1021/am501965d

data_4511627
_publ_section_title
;
 Crystallinity and morphology effects on a solvent-processed solar cell
 using a triarylamine-substituted squaraine.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11376
_journal_page_last               11384
_journal_paper_doi               10.1021/am501965d
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C46 H40 N2 O12  2(C3 H6 O)'
_chemical_formula_sum            'C46 H40 N2 O12'
_chemical_formula_weight         812.83
_chemical_name_systematic
;
2,4-Bis[4'-(N,N-di(4"-hydroxyphenyl)amino)-
2',6'-dihydroxyphenyl]squaraine 
;
_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                 103.221(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5208(10)
_cell_length_b                   10.0602(5)
_cell_length_c                   16.3679(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2007.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8366
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0673
_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^)+(0.1241P)^2^+0.3236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                2459
_reflns_number_total             4515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am501965d_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4511627.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4511627