Exploring simple ancillary ligands in copper-based dye-sensitized solar cells: effects of a heteroatom switch and of co-sensitization
Malzner, Frederik J.; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.; Willgert, Markus; Journal of Materials Chemistry A 5 (2017) 4671–; doi:10.1039/C6TA10947K

data_7236410
_publ_section_title
;
 Exploring simple ancillary ligands in copper-based dye-sensitized solar
 cells: effects of a heteroatom switch and of co-sensitization
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4671
_journal_paper_doi               10.1039/C6TA10947K
_journal_volume                  5
_journal_year                    2017
_chemical_compound_source        'F. Malzner'
_chemical_formula_moiety         'C26 H20 Cu1 F6 N4 P1 S2'
_chemical_formula_sum            'C26 H20 Cu F6 N4 P S2'
_chemical_formula_weight         661.11
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-18
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0462(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1188(3)
_cell_length_b                   13.8910(5)
_cell_length_c                   23.9522(9)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     2699.56(17)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34879
_diffrn_reflns_theta_full        69.070
_diffrn_reflns_theta_max         69.079
_diffrn_reflns_theta_min         3.679
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            \^a\/E?orange\^a\/E?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_recrystallization_method
; 
 DCM / Et2O
;
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.90
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     419
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.0003869
_refine_ls_shift/su_mean         0.0000208
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 10.4 15.6 7.04 1.65 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2243
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2243
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4925
_reflns_number_total             4984
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0887
_oxford_refine_ls_scale          0.07914(5)
_oxford_reflns_number_all        4975
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'fjm166_123k_0m in P2(1)/c'
_cod_data_source_file            c6ta10947k2.cif
_cod_data_source_block           fjm166_123k
_cod_original_cell_volume        2699.57(17)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C26 H20 Cu1 F6 N4 P1 S2'
_cod_database_code               7236410