Copper-based redox shuttles supported by preorganized tetradentate ligands for dye-sensitized solar cells.
Rodrigues, Roberta R.; Lee, Joseph M.; Taylor, Natalie S.; Cheema, Hammad; Chen, Lizhu; Fortenberry, Ryan C.; Delcamp, Jared H.; Jurss, Jonah W.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 343–355; doi:10.1039/c9dt04030g

data_7702937
_publ_section_title
;
 Copper-based redox shuttles supported by preorganized tetradentate
 ligands for dye-sensitized solar cells.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              343
_journal_page_last               355
_journal_paper_doi               10.1039/c9dt04030g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H25 Cl Cu N5 O4, Cl O4, C2 H3 N'
_chemical_formula_sum            'C36 H28 Cl2 Cu N6 O8'
_chemical_formula_weight         807.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-14 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.0207(17)
_cell_angle_beta                 91.024(2)
_cell_angle_gamma                91.5876(16)
_cell_formula_units_Z            2
_cell_length_a                   9.1754(5)
_cell_length_b                   13.2338(14)
_cell_length_c                   14.3608(14)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1673
_cell_measurement_theta_min      2.6139
_cell_volume                     1742.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev955 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.232
_diffrn_reflns_theta_min         2.613
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0067(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         13331
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.8541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11594
_reflns_number_total             13331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04030g2.cif
_cod_data_source_block           Cu_LY2_0m
_cod_depositor_comments          'Adding full bibliography for 7702937.cif.'
_cod_database_code               7702937
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              7071