Application of Ionic Liquids Containing Tricyanomethanide [C(CN)3]- or Tetracyanoborate [B(CN)4]- Anions in Dye-Sensitized Solar Cells
Magdalena Marszalek; Zhaofu Fei; Dun-Ru Zhu; Rosario Scopelliti; Paul J. Dyson; Shaik Mohammed Zakeeruddin; Michael Grätzel; Inorganic Chemistry 50 (2011) 11561–11567; doi:10.1021/ic201513m

data_4326875
_publ_contact_author_address
;
Laboratory of Organometallic and Medicinal Chemistry (LCOM)
Institute of Chemistry and Chemical Engineering (ISIC)
Swiss Federal Institute of Technology (EPFL)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       paul.dyson@epfl.ch
_publ_contact_author_fax         '(+)41 21 693 98 85'
_publ_contact_author_name        'Paul Dyson'
_publ_contact_author_phone       '(+)41 21 693 98 54'
_publ_section_title
;
 Application of Ionic Liquids Containing Tricyanomethanide [C(CN)3]- or
 Tetracyanoborate [B(CN)4]- Anions in Dye-Sensitized Solar Cells
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11561
_journal_page_last               11567
_journal_paper_doi               10.1021/ic201513m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C9 H22 N, C4 B N4  '
_chemical_formula_sum            'C13 H22 B N5'
_chemical_formula_weight         259.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9402(9)
_cell_length_b                   11.9402(9)
_cell_length_c                   5.5735(11)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.2520
_cell_measurement_theta_min      3.3823
_cell_volume                     794.60(18)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Crystal Impact DIAMOND'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       '\w and \p scans'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6902
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption correction given as multi-scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.107
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0600P)^2^+0.0904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                709
_reflns_number_total             833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201513m_si_001_1.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'tetragonal ' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P -4 2ab '
_cod_database_code               4326875