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_4326225
_publ_section_title
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 Ni5, Ni8, and Ni10 Clusters with 2,6-Diacetylpyridine-dioxime as a Ligand
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_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         'C78 H79 N30 Ni10 O18, N O3, 3(C H4 O)'
_chemical_formula_sum            'C81 H91 N31 Ni10 O24'
_chemical_formula_weight         2469.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.335(3)
_cell_length_b                   33.125(7)
_cell_length_c                   21.821(4)
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      2.46
_cell_volume                     10531(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40878
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                3730
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200895q_si_005_3.cif
_cod_data_source_block           je374
_cod_database_code               4326225