Homo- and heterometallic planes, chains and cubanes.
Meally, Seán T; Taylor, Stephanie M.; Brechin, Euan K.; Piligkos, Stergios; Jones, Leigh F.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10315–10325; doi:10.1039/c3dt51131f

data_7023281
_publ_section_title
;
 Homo- and heterometallic planes, chains and cubanes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10315
_journal_page_last               10325
_journal_paper_doi               10.1039/c3dt51131f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H60 Cl N6 Na3 Ni2 O16'
_chemical_formula_weight         1270.92
_chemical_name_common            '[Na3Ni2(L)6](ClO4)'
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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            2
_cell_length_a                   13.808(2)
_cell_length_b                   13.808(2)
_cell_length_c                   17.308(4)
_cell_measurement_reflns_used    2336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.8963
_cell_volume                     2857.8(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details
;
  1 omega  -89.00  -58.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0250  -62.0000   13.0000 31
  
  2 omega   14.00   78.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2125   77.0000  240.0000 64
  
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0037111000
_diffrn_orient_matrix_UB_12      -0.0053799000
_diffrn_orient_matrix_UB_21      0.0566979000
_diffrn_orient_matrix_UB_22      0.0428128000
_diffrn_orient_matrix_UB_23      0.0032754000
_diffrn_orient_matrix_UB_31      -0.0169799000
_diffrn_orient_matrix_UB_32      0.0407102000
_diffrn_orient_matrix_UB_33      0.0019881000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5091
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1108
_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^)+(0.0000P)^2^+44.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                2239
_reflns_number_total             2834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51131f.txt
_cod_data_source_block           lfj26c-2
_cod_original_cell_volume        2857.8(8)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7023281