Improving the photoresponse of copper(I) dyes in dye-sensitized solar cells by tuning ancillary and anchoring ligand modules.
Bozic-Weber, Biljana; Brauchli, Sven Y.; Constable, Edwin C.; Fürer, Sebastian O; Housecroft, Catherine E.; Malzner, Frederik J.; Wright, Iain A.; Zampese, Jennifer A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12293–12308; doi:10.1039/c3dt51416a

data_7023508
_publ_section_title
;
 Improving the photoresponse of copper(I) dyes in dye-sensitized solar
 cells by tuning ancillary and anchoring ligand modules.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12293
_journal_page_last               12308
_journal_paper_doi               10.1039/c3dt51416a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C60 H60 Br4 Cu N4), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C124 H130 Br8 Cu2 F12 N8 O P2'
_chemical_formula_weight         2804.61
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.893(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5265(7)
_cell_length_b                   23.9138(9)
_cell_length_c                   17.7749(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.77
_cell_measurement_theta_min      3.31
_cell_volume                     5986.6(4)
_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 0.987
_diffrn_measured_fraction_theta_max 0.967
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46225
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.138
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+5.8219P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8760
_reflns_number_total             10612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51416a.txt
_cod_data_source_block           fjm13
_cod_database_code               7023508
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-2
_shelx_res_checksum              10724
_shelx_hkl_checksum              48719