A new enneanuclear nickel(II) cluster with a rectangular face-centered trigonal prism structure and cluster glass behavior
Jing-Yuan Xu; Hai-Bin Song; Gong-Feng Xu; Xin Qiao; Shi-Ping Yan; Dai-Zheng Liao; Yves Journaux; Joan Cano; Chem.Commun. 48 (2012) 1015–; doi:10.1039/c1cc16243h

data_7107207
_publ_section_title
;
 A new enneanuclear nickel(II) cluster with a rectangular face-centered
 trigonal prism structure and cluster glass behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              1015
_journal_paper_doi               10.1039/c1cc16243h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C56 H88.5 Cl0.50 N36 Ni9 O23'
_chemical_formula_sum            'C56 H88.5 Cl0.5 N36 Ni9 O23'
_chemical_formula_weight         2180.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.455(6)
_cell_length_b                   16.455(6)
_cell_length_c                   58.56(2)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     13732(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            40952
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6726
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0603P)^2^+103.4143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                3509
_reflns_number_total             3648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16243h.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        13731(9)
_cod_original_sg_symbol_H-M      'R -3 c:H'
_cod_original_formula_sum        'C56 H88.50 Cl0.50 N36 Ni9 O23'
_cod_database_code               7107207