Combining Azide, Carboxylate, and 2-Pyridyloximate Ligands in Transition-Metal Chemistry: Ferromagnetic NiII5 Clusters with a Bowtie Skeleton
Constantina Papatriantafyllopoulou; Theocharis C. Stamatatos; Wolfgang Wernsdorfer; Simon J. Teat; Anastasios J. Tasiopoulos; Albert Escuer; Spyros P. Perlepes; Inorganic Chemistry 49 (2010) 10486–10496; doi:10.1021/ic1014829

data_4317031
_publ_section_title
;
 Combining Azide, Carboxylate, and 2-Pyridyloximate Ligands in
 Transition-Metal Chemistry: Ferromagnetic NiII5 Clusters with a Bowtie
 Skeleton
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10486
_journal_page_last               10496
_journal_paper_doi               10.1021/ic1014829
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C27 H27 N10 Ni2.5 O6'
_chemical_formula_weight         734.36
_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                111.048(6)
_cell_angle_beta                 100.118(5)
_cell_angle_gamma                109.835(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7355(6)
_cell_length_b                   12.0289(7)
_cell_length_c                   13.8700(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1617.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.502
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.8328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                4498
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1014829_si_003_1.cif
_cod_data_source_block           ne374_sq
_cod_original_cell_volume        1617.18(16)
_cod_original_formula_sum        'C27 H27 N10 Ni2.50 O6'
_cod_database_code               4317031