Geometrical and Electronic Structures of Dinuclear Complex Ions {(μ-bpym)[Cu(EAr3)2]2}2+ with Intramolecular "Organic Sandwich" Formation (E = P or As; Ar = Aryl; bpym = 2,2'-Bipyrimidine)
Monika Sieger; Conny Vogler; Axel Klein; Axel Knödler; Matthias Wanner; Jan Fiedler; Stanislav Záliš; Theo L. Snoeck; Wolfgang Kaim; Inorganic Chemistry 44 (2005) 4637–4643; doi:10.1021/ic050207z

data_4309095
_publ_section_title
;
Geometrical and Electronic Structures of Dinuclear Complex Ions
{(\m-bpym)[Cu(EAr3)2]2}2+ with Intramolecular "Organic Sandwich"
Formation (E = P or As; Ar = Aryl; bpym = 2,2'-Bipyrimidine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4637
_journal_page_last               4643
_journal_paper_doi               10.1021/ic050207z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C80 H70 As4 B2 Cu2 F8 N4 O2'
_chemical_formula_weight         1715.75
_chemical_name_common            (m-2,2bpym)[Cu(AsPh3)2]2(BF4)2
_chemical_name_systematic
'[(m-2,2bipyrimidin)dicopper-bis-triphenylarsin]di-terafluoroborat'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                64.90(3)
_cell_angle_beta                 71.89(3)
_cell_angle_gamma                74.60(3)
_cell_formula_units_Z            1
_cell_length_a                   11.875(2)
_cell_length_b                   12.704(3)
_cell_length_c                   14.941(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1916.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10888
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.336
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             866
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10397
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+3.3125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                7319
_reflns_number_total             10397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050207zsi20050207_054916.cif
_cod_data_source_block           moni4a
_cod_original_cell_volume        1916.5(7)
_cod_database_code               4309095