Factors controlling the photoresponse of copper(i) diimine dyes containing hole-transporting dendrons in dye-sensitized solar cells: substituent and solvent effects
Brauchli, Sven Y.; Bozic-Weber, Biljana; Constable, Edwin C.; Hostettler, Nik; Housecroft, Catherine E.; Zampese, Jennifer A.; RSC Advances 4 (2014) 34801–; doi:10.1039/C4RA03700F

data_7217730
_publ_section_title
;
 Factors controlling the photoresponse of copper(i) diimine dyes
 containing hole-transporting dendrons in dye-sensitized solar cells:
 substituent and solvent effects
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              34801
_journal_paper_doi               10.1039/C4RA03700F
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C58 H58 N4 O4'
_chemical_formula_sum            'C58 H58 N4 O4'
_chemical_formula_weight         875.08
_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                64.9850(10)
_cell_angle_beta                 80.227(2)
_cell_angle_gamma                89.948(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9980(4)
_cell_length_b                   11.2625(4)
_cell_length_c                   11.6848(5)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      4.25
_cell_volume                     1171.31(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 0.980
_diffrn_measured_fraction_theta_max 0.968
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23653
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.310
_diffrn_reflns_theta_min         4.250
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.3645P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3800
_reflns_number_total             4153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra03700f2.cif
_cod_data_source_block           sb275
_cod_database_code               7217730
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.988