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_7045042
_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            'C32 H32 Cu F6 N4 P'
_chemical_formula_weight         681.12
_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                91.870(10)
_cell_angle_beta                 98.400(10)
_cell_angle_gamma                105.650(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7383(7)
_cell_length_b                   12.8143(10)
_cell_length_c                   14.3893(12)
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.27
_cell_volume                     1530.5(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.681
_diffrn_reflns_theta_max         23.681
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       pseudoprism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.831
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.6551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3794
_reflns_number_total             4623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04045h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7045041--7045043.cif.'
_cod_database_code               7045042
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              92321