Molecular-ink route to 13.0% efficient low-bandgap CuIn(S,Se)2and 14.7% efficient Cu(In,Ga)(S,Se)2solar cells
Uhl, A. R.; Katahara, J. K.; Hillhouse, H. W.; Energy Environ. Sci. 9 (2016) 130–; doi:10.1039/C5EE02870A

data_1540702
_publ_section_title
;
 Molecular-ink route to 13.0% efficient low-bandgap CuIn(S,Se)2and 14.7%
 efficient Cu(In,Ga)(S,Se)2solar cells
;
_journal_issue                   1
_journal_name_full               'Energy Environ. Sci.'
_journal_page_first              130
_journal_paper_doi               10.1039/C5EE02870A
_journal_volume                  9
_journal_year                    2016
_chemical_formula_moiety         'C6 H18 Cl3 In O3 S3'
_chemical_formula_sum            'C6 H18 Cl3 In O3 S3'
_chemical_formula_weight         455.55
_chemical_name_common            In(DMSO)3Cl3
_chemical_name_systematic
'trichlorotris(dimethyl sulfoxide)indium(III)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-03-18T13:03:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-09-10 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                81.826(4)
_cell_angle_beta                 79.433(3)
_cell_angle_gamma                64.156(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7728(4)
_cell_length_b                   8.7954(6)
_cell_length_c                   13.4794(7)
_cell_measurement_reflns_used    335
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     813.27(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4912
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+3.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                4266
_reflns_number_total             4912
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ee02870a2.cif
_cod_data_source_block           twin4a
_cod_depositor_comments          'Adding full bibliography for 1540702.cif.'
_cod_database_code               1540702