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_7023475
_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         'C72 H56 Cu O2 P4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C73 H58 Cl2 Cu F6 O2 P5'
_chemical_formula_weight         1370.57
_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                105.9004(7)
_cell_angle_beta                 97.1490(7)
_cell_angle_gamma                91.2961(7)
_cell_formula_units_Z            2
_cell_length_a                   13.2668(3)
_cell_length_b                   14.2781(3)
_cell_length_c                   18.6164(4)
_cell_measurement_reflns_used    49155
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     3359.17(13)
_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    'Il Milione (Burla, et al., 2007)'
_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  0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58352
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
;
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     802
_refine_ls_number_reflns         15400
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^+2.2629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                13734
_reflns_number_total             15400
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51390d.txt
_cod_data_source_block           Cu(POP)2
_cod_original_cell_volume        3359.19(11)
_cod_database_code               7023475