Phosphorescent properties of metal-free diphosphine ligands and effects of copper binding.
Yuasa, Junpei; Dan, Misato; Kawai, Tsuyoshi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16096–16101; doi:10.1039/c3dt51390d

data_7023477
_publ_section_title
;
 Phosphorescent properties of metal-free diphosphine ligands and effects
 of copper binding.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16096
_journal_page_last               16101
_journal_paper_doi               10.1039/c3dt51390d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C78 H64 Cu O2 P4 +, F6 P -, 3(C H Cl3)'
_chemical_formula_sum            'C81 H67 Cl9 Cu F6 O2 P5'
_chemical_formula_weight         1723.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                77.7720(7)
_cell_angle_beta                 85.6379(7)
_cell_angle_gamma                86.0554(7)
_cell_formula_units_Z            2
_cell_length_a                   12.7325(3)
_cell_length_b                   15.0023(3)
_cell_length_c                   20.8003(4)
_cell_measurement_reflns_used    57439
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     3866.15(14)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67364
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     941
_refine_ls_number_reflns         17711
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+2.5688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                16104
_reflns_number_total             17711
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51390d.txt
_cod_data_source_block           Cu(xantphos)2
_cod_original_cell_volume        3866.17(13)
_cod_database_code               7023477