Luminescent dinuclear cu(i) complexes containing rigid tetraphosphine ligands.
Bizzarri, Claudia; Strabler, Christof; Prock, Johannes; Trettenbrein, Barbara; Ruggenthaler, Martin; Yang, Cheng-Han; Polo, Federico; Iordache, Adriana; Brüggeller, Peter; Cola, Luisa De; Inorganic chemistry 53 (2014) 10944–10951; doi:10.1021/ic5012204

data_4341186
_publ_section_title
;
 Luminescent dinuclear cu(i) complexes containing rigid tetraphosphine
 ligands.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10944
_journal_page_last               10951
_journal_paper_doi               10.1021/ic5012204
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C88 H84 Cu2 N4 O8 P4, 2(F6 P)'
_chemical_formula_sum            'C88 H84 Cu2 F12 N4 O8 P6'
_chemical_formula_weight         1866.52
_chemical_name_systematic        '[Cu2(Neocuproine)2(o-MeO-dppcb)](PF6)2'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.4022(1)
_cell_length_b                   61.6353(3)
_cell_length_c                   18.6713(2)
_cell_measurement_reflns_used    293357
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      0.998
_cell_volume                     37288.8(5)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    'SHELXTL-NT V6.1'
_computing_publication_material  'SHELXTL-NT V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76933
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             15360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         21338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                15252
_reflns_number_total             21419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5012204_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 4341186.cif.'
_cod_database_code               4341186
_diffrn_measured_fraction        0.997