Copper(I) dye-sensitized solar cells with [Co(bpy)3]2+/3+ electrolyte
Biljana Bozic-Weber; Edwin C. Constable; Sebastian O. Furer; Catherine E. Housecroft; Lukas J. Troxler; Jennifer A. Zampese; Chem.Commun. 49 (2013) 7222–; doi:10.1039/c3cc44595j

data_7109607
_publ_section_title
;
 Copper(I) dye-sensitized solar cells with [Co(bpy)3]2+/3+ electrolyte
;
_journal_name_full               Chem.Commun.
_journal_page_first              7222
_journal_paper_doi               10.1039/c3cc44595j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C29 H31 Br N4'
_chemical_formula_sum            'C29 H31 Br N4'
_chemical_formula_weight         515.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                92.5970(10)
_cell_angle_beta                 100.6550(10)
_cell_angle_gamma                109.1290(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6353(3)
_cell_length_b                   10.3601(3)
_cell_length_c                   17.3511(6)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.40
_cell_measurement_theta_min      2.61
_cell_volume                     1266.06(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18891
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.277
_diffrn_reflns_theta_min         4.547
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.8413P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             4507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc44595j.txt
_cod_data_source_block           sf136
_cod_original_cell_volume        1266.05(8)
_cod_database_code               7109607
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.832
_shelxl_version_number           2013-2
_shelx_res_checksum              58748
_shelx_hkl_checksum              9198