A series of luminescent Cu(I) mixed-ligand complexes containing 2,9-dimethyl-1,10-phenanthroline and simple diphosphine ligands.
Saito, Ken; Arai, Takashi; Takahashi, Naoki; Tsukuda, Toshiaki; Tsubomura, Taro; Dalton transactions (Cambridge, England : 2003)  (2006) 4444–4448; doi:10.1039/b608641a

data_7007675
_publ_section_title
;
 A series of luminescent Cu(I) mixed-ligand complexes containing
 2,9-dimethyl-1,10-phenanthroline and simple diphosphine ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4444
_journal_page_last               4448
_journal_paper_doi               10.1039/b608641a
_journal_year                    2006
_chemical_formula_moiety         'C84 H80 Cu2 N4 P4, 4(C6 H6), 2(F6 P) '
_chemical_formula_sum            'C108 H104 Cu2 F12 N4 P6'
_chemical_formula_weight         1998.9
_chemical_name_common
;
bis(2,9-dimethylphenanthroline)bis(1,4-
bis(diphenylphosphino)butane) dicopper(i) bis(hexafluorophosphate)
tetra benzene solvate
;
_chemical_name_systematic
;
bis(2,9-dimethylphenanthroline)bis(1,4-bis(diphenylphosphino)butane)
dicopper(I) bis(hexafluorophosphate) tetra benzene solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.268(18)
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                79.573(19)
_cell_formula_units_Z            1
_cell_length_a                   13.380(5)
_cell_length_b                   17.163(3)
_cell_length_c                   11.366(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_volume                     2517.4(12)
_computing_cell_refinement       teXsan
_computing_data_collection       teXsan
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  AFC-5S
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9266
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.4902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5145
_reflns_number_total             8853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608641a.txt
_cod_data_source_block           cudmpdppb
_cod_original_cell_volume        2517.5(11)
_cod_database_code               7007675