Performance, Morphology, and Charge Recombination Correlations in Ternary Squaraine Solar Cells
Chen, Yao; Yang, Lin; Wu, Jianglin; Wang, Gang; Huang, Wei; Melkonyan, Ferdinand S.; Lu, Zhiyun; Huang, Yan; Marks, Tobin J.; Facchetti, Antonio; Chemistry of Materials 30 (2018) 6810–; doi:10.1021/acs.chemmater.8b02746

data_4003127
_publ_section_title
;
 Performance, Morphology, and Charge Recombination Correlations in Ternary
 Squaraine Solar Cells
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6810
_journal_paper_doi               10.1021/acs.chemmater.8b02746
_journal_volume                  30
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C39 H40 N2 O5'
_chemical_formula_sum            'C39 H40 N2 O5'
_chemical_formula_weight         616.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.1112(16)
_cell_length_b                   5.2976(3)
_cell_length_c                   17.5164(8)
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      65.124
_cell_measurement_theta_min      3.674
_cell_volume                     3072.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      102.75
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18993
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        65.120
_diffrn_reflns_theta_max         65.120
_diffrn_reflns_theta_min         3.673
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1198 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.8541. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 1774 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.5492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.751
_reflns_number_gt                4455
_reflns_number_total             4614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b02746_si_002.cif
_cod_data_source_block           cx1219
_cod_database_code               4003127
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C3 \\sim C3A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(O5A)=Sof(H5A)=Sof(H27)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(H31)=FVAR(1)
 Sof(H2BC)=Sof(H2BD)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(2)
 Sof(H2AA)=Sof(H2AB)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H4AA)=Sof(H4AB)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1A), C5(H5B)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C3(H3A,H3B), C3A(H3AA,H3AB), C4(H4AA,H4AB),
 C4(H4BC,H4BD), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C21(H21),
 C27(H27), C28(H28), C30(H30), C31(H31)
4.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              81288
_shelx_hkl_checksum              81437
_olex2_date_sample_data_collection 2018-02-26
_olex2_date_sample_submission    2018-02-20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id cx1219
_olex2_submission_special_instructions 'No special instructions were received'