Bis(1,1-bis(2-pyridyl)ethane)copper(i/ii) as an efficient redox couple for liquid dye-sensitized solar cells
Cong, Jiayan; Kinschel, Dominik; Daniel, Quentin; Safdari, Majid; Gabrielsson, Erik; Chen, Hong; Svensson, Per H.; Sun, Licheng; Kloo, Lars; Journal of Materials Chemistry A 4 (2016) 14550–; doi:10.1039/C6TA06782D

data_7236351
_publ_section_title
;
 Bis(1,1-bis(2-pyridyl)ethane)copper(i/ii) as an efficient redox couple
 for liquid dye-sensitized solar cells
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              14550
_journal_paper_doi               10.1039/C6TA06782D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C24 H24 Cu N4, 2(F6 P)'
_chemical_formula_sum            'C24 H24 Cu F12 N4 P2'
_chemical_formula_weight         721.96
_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_Int_Tables_number      14
_audit_creation_date             2016-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-08 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.945(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6828(7)
_cell_length_b                   13.1764(10)
_cell_length_c                   12.4831(11)
_cell_measurement_reflns_used    4661
_cell_measurement_temperature    295.54
_cell_measurement_theta_max      16.4730
_cell_measurement_theta_min      2.5360
_cell_volume                     1420.5(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.54
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12491
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7623.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.6878
_exptl_crystal_description       block
_exptl_crystal_F_000             727.6250
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.1570
_refine_diff_density_min         -0.6104
_refine_diff_density_rms         0.1496
_refine_ls_d_res_high            0.8389
_refine_ls_d_res_low             9.0363
_refine_ls_goodness_of_fit_ref   1.1253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1253
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+3.1566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -7
_reflns_number_gt                2027
_reflns_number_total             2518
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6ta06782d2.cif
_cod_data_source_block           mo_q1_0m_a
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7236351
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C19(H19), C18(H18), C17(H17), C16(H16)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'