Ni5, Ni8, and Ni10 Clusters with 2,6-Diacetylpyridine-dioxime as a Ligand
Albert Escuer; Jordi Esteban; Olivier Roubeau; Inorganic Chemistry 50 (2011) 8893–8901; doi:10.1021/ic200895q

data_4326224
_publ_section_title
;
 Ni5, Ni8, and Ni10 Clusters with 2,6-Diacetylpyridine-dioxime as a Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8893
_journal_page_last               8901
_journal_paper_doi               10.1021/ic200895q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C40 H56 N16 Ni8 O28, 7(C H4 O)'
_chemical_formula_sum            'C47 H84 N16 Ni8 O35'
_chemical_formula_weight         1902.95
_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                86.483(11)
_cell_angle_beta                 67.605(11)
_cell_angle_gamma                84.672(12)
_cell_formula_units_Z            1
_cell_length_a                   11.261(2)
_cell_length_b                   12.292(3)
_cell_length_c                   13.577(3)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.29
_cell_volume                     1729.4(7)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42618
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK in CrysalisPRO suite'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0793P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                4517
_reflns_number_total             7015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200895q_si_005_2.cif
_cod_data_source_block           je480
_cod_original_cell_volume        1729.4(6)
_cod_database_code               4326224