Phosphorescence enhancement by close metal-metal interaction in T<sub>1</sub> excited state in a dinuclear copper(i) complex.
Bassoli, Simona; Ardizzoia, G. Attilio; Therrien, Bruno; Brenna, Stefano; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9276–9283; doi:10.1039/c9dt01565e

data_7700116
_publ_section_title
;
 Phosphorescence enhancement by close metal-metal interaction in
 T<sub>1</sub> excited state in a dinuclear copper(i) complex.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9276
_journal_page_last               9283
_journal_paper_doi               10.1039/c9dt01565e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C56 H54 Cu2 O6 P4'
_chemical_formula_weight         1073.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-09 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                100.391(5)
_cell_angle_beta                 97.054(5)
_cell_angle_gamma                113.523(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5507(7)
_cell_length_b                   12.4800(9)
_cell_length_c                   21.6816(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2513.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42338
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.839
_exptl_absorpt_coefficient_mu    1.024
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1112
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.008(14)
_refine_ls_extinction_coef       0.0036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         22011
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                17270
_reflns_number_total             22011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01565e2.cif
_cod_data_source_block           complex1
_cod_depositor_comments          'Adding full bibliography for 7700116.cif.'
_cod_database_code               7700116
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              80953