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_7023506
_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         'C60 H60 Br4 Cu N4, F6 P'
_chemical_formula_sum            'C60 H60 Br4 Cu F6 N4 P'
_chemical_formula_weight         1365.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.193(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7430(13)
_cell_length_b                   16.0855(12)
_cell_length_c                   20.9134(16)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.42
_cell_measurement_theta_min      3.51
_cell_volume                     5760.2(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 0.995
_diffrn_measured_fraction_theta_max 0.988
_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  0.0513
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63279
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         67.969
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    4.560
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scale
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       Block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.083
_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     747
_refine_ls_number_reflns         10359
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+6.9444P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9481
_reflns_number_total             10359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51416a.txt
_cod_data_source_block           fjm9
_cod_database_code               7023506
_shelx_estimated_absorpt_t_min   0.511
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-2
_shelx_res_checksum              68429
_shelx_hkl_checksum              113