Novel topologies in NiII cluster chemistry: Incorporation of alkaline-earth metals in the new [NiII6MgII2] and [NiII8MII](M = Sr, Ba) cages
Guillem Aromí; Olivier Roubeau; Madeleine Helliwell; Simon J. Teat; Richard E. P. Winpenny; Dalton Trans.  (2003) 3436–3442; doi:10.1039/b304713j

data_7013129
_publ_section_title
;
 Novel topologies in NiII cluster chemistry: Incorporation of
 alkaline-earth metals in the new [NiII6MgII2] and [NiII8MII](M = Sr,
 Ba) cages
;
_journal_issue                   17
_journal_name_full               'Dalton Trans.'
_journal_page_first              3436
_journal_page_last               3442
_journal_paper_doi               10.1039/b304713j
_journal_year                    2003
_chemical_formula_sum            'C163.5 H197.85 Ba N26.75 Ni8 O35.7'
_chemical_formula_weight         3716.06
_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                83.202(2)
_cell_angle_beta                 89.547(2)
_cell_angle_gamma                60.687(2)
_cell_formula_units_Z            2
_cell_length_a                   19.157(3)
_cell_length_b                   19.344(3)
_cell_length_c                   30.721(4)
_cell_measurement_reflns_used    18831
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.22
_cell_volume                     9840(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6932
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42484
_diffrn_reflns_theta_full        22.65
_diffrn_reflns_theta_max         22.65
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3863
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1948
_refine_ls_number_reflns         27680
_refine_ls_number_restraints     1518
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1082P)^2^+69.7664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                17961
_reflns_number_total             27680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b304713j.txt
_cod_data_source_block           ga162b
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C163.50 H197.85 Ba N26.75 Ni8 O35.70'
_cod_database_code               7013129