One Electron Changes Everything. A Multispecies Copper Redox Shuttle for Dye-Sensitized Solar Cells
Hoffeditz, William L.; Katz, Michael J.; Deria, Pravas; Cutsail III, George E.; Pellin, Michael J.; Farha, Omar K.; Hupp, Joseph T.; The Journal of Physical Chemistry C 120 (2016) 3731–; doi:10.1021/acs.jpcc.6b01020

data_1542417
_publ_section_title
;
 One Electron Changes Everything. A Multispecies Copper Redox Shuttle for
 Dye-Sensitized Solar Cells
;
_journal_issue                   7
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              3731
_journal_paper_doi               10.1021/acs.jpcc.6b01020
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'C38 H52 Cu1 F6 N4 O6 S2 O0.1 H0.2'
_chemical_formula_sum            'C38 H52.2 Cu F6 N4 O6.1 S2'
_chemical_formula_weight         904.28
_chemical_name_common            '[Cu(t-butylPyridine)4(triflate)2]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.9256(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9909(6)
_cell_length_b                   37.6313(11)
_cell_length_c                   11.8656(4)
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.33
_cell_volume                     8905.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    POV-Ray
_computing_structure_refinement  Crystals
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Triumfph, graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            226681
_diffrn_reflns_theta_full        29.342
_diffrn_reflns_theta_max         39.651
_diffrn_reflns_theta_min         1.082
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       Block
_exptl_crystal_F_000             3775.889
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.704
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.274
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0025
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         21464
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.0149082
_refine_ls_shift/su_mean         0.0004480
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +37.51P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2319
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                24154
_reflns_number_total             49126
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0760
_oxford_refine_ls_scale          0.055787(8)
_oxford_reflns_number_all        49068
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            jp6b01020_si_002.cif
_cod_data_source_block           crystal
_cod_depositor_comments          'Adding full bibliography for 1542417.cif.'
_cod_original_cell_volume        8905.4(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C38 H52.2 Cu1 F6 N4 O6.1 S2'
_cod_database_code               1542417