Initial employment of di-2-pyridyl ketone as a route to nickel(II)/lanthanide(III) clusters: triangular Ni(2)Ln complexes.
Efthymiou, Constantinos G.; Georgopoulou, Anastasia N.; Papatriantafyllopoulou, Constantina; Terzis, Aris; Raptopoulou, Catherine P.; Escuer, Albert; Perlepes, Spyros P.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8603–8605; doi:10.1039/c0dt00493f

data_7026535
_publ_section_title
;
 Initial employment of di-2-pyridyl ketone as a route to
 nickel(II)/lanthanide(III) clusters: triangular Ni(2)Ln complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8603
_journal_page_last               8605
_journal_paper_doi               10.1039/c0dt00493f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C54.6 H63.8 Cl2 Gd N9 Ni2 O22.3'
_chemical_formula_weight         1548.52
_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                81.34(2)
_cell_angle_beta                 89.48(2)
_cell_angle_gamma                63.37(2)
_cell_formula_units_Z            2
_cell_length_a                   11.981(6)
_cell_length_b                   12.089(6)
_cell_length_c                   26.960(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_volume                     3443(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10211
_diffrn_reflns_theta_full        58.44
_diffrn_reflns_theta_max         58.44
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        -0.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1475P)^2^+3.4543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                8556
_reflns_number_total             9671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00493f.txt
_cod_data_source_block           peng50
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54.60 H63.80 Cl2 Gd N9 Ni2 O22.30'
_cod_database_code               7026535