Efficient dye-sensitized solar cells with [copper(6,6′-dimethyl-2,2′-bipyridine)2]2+/1+ redox shuttle
Li, Jiajia; Yang, Xichuan; Yu, Ze; Gurzadyan, Gagik G.; Cheng, Ming; Zhang, Fuguo; Cong, Jiayan; Wang, Weihan; Wang, Haoxin; Li, Xiaoxin; Kloo, Lars; Wang, Mei; Sun, Licheng; RSC Adv. 7 (2017) 4611–; doi:10.1039/C6RA25676G

data_7227449
_publ_section_title
;
 Efficient dye-sensitized solar cells with
 [copper(6,6&#x2032;-dimethyl-2,2&#x2032;-bipyridine)2]2+/1+ redox shuttle
;
_journal_issue                   8
_journal_name_full               'RSC Adv.'
_journal_page_first              4611
_journal_paper_doi               10.1039/C6RA25676G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C24 H24 B2 Cu F8 N4'
_chemical_formula_weight         605.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                73.736(4)
_cell_angle_beta                 86.862(4)
_cell_angle_gamma                78.123(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1099(7)
_cell_length_b                   14.5192(10)
_cell_length_c                   18.8693(14)
_cell_measurement_reflns_used    5955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.29
_cell_volume                     2602.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.918
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+1.3974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                7373
_reflns_number_total             9107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra25676g2.cif
_cod_data_source_block           ok
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

2017-11-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H48 B4 Cu2 F16 N8'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1211.26
_cod_database_code               7227449