[W(bipy)(CN)6]-: A Suitable Metalloligand in the Design of Heterotrimetallic Complexes. The First CuIILnIIIWV Trinuclear Complexes
Maria-Gabriela Alexandru; Diana Visinescu; Augustin M. Madalan; Francesc Lloret; Miguel Julve; Marius Andruh; Inorganic Chemistry 51 (2012) 4906–4908; doi:10.1021/ic300544m

data_4329149
_publ_section_title
;
 [W(bipy)(CN)6]-: A Suitable Metalloligand in the Design of
 Heterotrimetallic Complexes. The First CuIILnIIIWV Trinuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4906
_journal_page_last               4908
_journal_paper_doi               10.1021/ic300544m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C41 H39 Cu Gd N15 O11 W'
_chemical_formula_weight         1322.51
_chemical_name_systematic
;

 ?

;
_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                79.128(5)
_cell_angle_beta                 82.015(5)
_cell_angle_gamma                85.498(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8987(7)
_cell_length_b                   14.0586(8)
_cell_length_c                   14.8624(10)
_cell_measurement_reflns_used    38109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.35
_cell_volume                     2414.4(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       '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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42537
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  0.6178
_exptl_absorpt_correction_T_min  0.2867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]

;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       prism
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.730
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         14441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+15.3393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                10600
_reflns_number_total             14441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300544m_si_002_1.cif
_cod_data_source_block           C1
_cod_database_code               4329149