Structural diversity in Cu(I) complexes of the PNP ligand: from pincer to binuclear coordination modes and their effects upon the electrochemical and photophysical properties.
Arce, Pablo; Vera , Cristian M.; Escudero, Dayra L.; Guerrero, Juan; Lappin, Alexander G.; Oliver, Allen Grayson; Jara, Danilo H.; Ferraudi, G.; Lemus, Luis A.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02244A

data_7044280
_publ_section_title
;
 Structural diversity in Cu(I) complexes of the PNP ligand: from pincer to
 binuclear coordination modes and their effects upon the electrochemical
 and photophysical properties.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02244A
_journal_year                    2017
_chemical_formula_moiety
'C70 H58 Cu2 N8 P4, 2(Cl O4), 0.5(C H2Cl2), 2.5(C H4 O)'
_chemical_formula_sum            'C73 H69 Cl3 Cu2 N8 O10.5 P4'
_chemical_formula_weight         1583.67
_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
;
2016-12-13 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                107.055(2)
_cell_angle_beta                 94.260(2)
_cell_angle_gamma                111.323(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8814(18)
_cell_length_b                   14.442(2)
_cell_length_c                   22.538(3)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.16
_cell_volume                     3656.2(9)
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_collection       'Bruker APEX-II v2010-7'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of \w and \f-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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49906
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.8902
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         18007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0548P)^2^+3.4403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                14685
_reflns_number_total             18007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02244a2.cif
_cod_data_source_block           nd1120
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C73 H69 Cl3 Cu2 N8 O10.50 P4'
_cod_database_code               7044280