Intriguing C-HCu interactions in bis-(phenanthroline)Cu(i) redox mediators for dye-sensitized solar cells.
Colombo, Alessia; Ossola, Rachele; Magni, Mirko; Roberto, Dominique; Jacquemin, Denis; Castellano, Carlo; Demartin, Francesco; Dragonetti, Claudia; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1018–1022; doi:10.1039/c7dt04045h

data_7045043
_publ_section_title
;
 Intriguing C-HCu interactions in bis-(phenanthroline)Cu(i) redox
 mediators for dye-sensitized solar cells.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1018
_journal_page_last               1022
_journal_paper_doi               10.1039/c7dt04045h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C36 H24 Cu F6 N4 P'
_chemical_formula_weight         721.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-12-04 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                76.620(10)
_cell_angle_beta                 88.060(10)
_cell_angle_gamma                76.880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9803(4)
_cell_length_b                   11.7805(5)
_cell_length_c                   13.9367(6)
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.68
_cell_measurement_theta_min      2.45
_cell_volume                     1552.19(15)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.379
_diffrn_reflns_theta_min         1.502
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       pseudoprism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.824
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.2668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6875
_reflns_number_total             9967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04045h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7045041--7045043.cif.'
_cod_original_cell_volume        1552.19(14)
_cod_database_code               7045043
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              9242