Solution-Processable Silicon Phthalocyanines in Electroluminescent and Photovoltaic Devices.
Zysman-Colman, Eli; Ghosh, Sanjay S.; Xie, Guohua; Varghese, Shinto; Chowdhury, Mithun; Sharma, Nidhi; Cordes, David B.; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; ACS applied materials & interfaces 8 (2016) 9247–9253; doi:10.1021/acsami.5b12408

data_4516604
_publ_section_title
;
 Solution-Processable Silicon Phthalocyanines in Electroluminescent and
 Photovoltaic Devices.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              9247
_journal_page_last               9253
_journal_paper_doi               10.1021/acsami.5b12408
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C62 H58 N8 O4 Si'
_chemical_formula_sum            'C62 H58 N8 O4 Si'
_chemical_formula_weight         1007.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-08
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                90.596(3)
_cell_angle_beta                 103.058(5)
_cell_angle_gamma                90.793(4)
_cell_formula_units_Z            2
_cell_length_a                   11.313(2)
_cell_length_b                   12.132(2)
_cell_length_c                   19.504(4)
_cell_measurement_reflns_used    6353
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.90
_cell_volume                     2607.2(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33696
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         1.848
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0731P)^2^+1.4717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                7459
_reflns_number_total             9293
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            am5b12408_si_002.cif
_cod_data_source_block           2
_cod_database_code               4516604
_shelxl_version_number           2014/6
_shelx_res_checksum              60842
_shelx_hkl_checksum              23728