Hume-Rothery Phase-Inspired Metal-Rich Molecules: Cluster Expansion of [Ni(ZnMe)6(ZnCp*)2] by Face Capping with Ni(0)(η(6)-toluene) and Ni(I)(η(5)-Cp*).
Molon, Mariusz; Gemel, Christian; Jerabek, Paul; Trombach, Lukas; Frenking, Gernot; Fischer, Roland A.; Inorganic chemistry 53 (2014) 10403–10411; doi:10.1021/ic5014335

data_4341122
_publ_section_title
;
 Hume-Rothery Phase-Inspired Metal-Rich Molecules: Cluster Expansion of
 [Ni(ZnMe)6(ZnCp*)2] by Face Capping with Ni(0)(\h(6)-toluene) and
 Ni(I)(\h(5)-Cp*).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10403
_journal_page_last               10411
_journal_paper_doi               10.1021/ic5014335
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H63 Ni2 Zn8 '
_chemical_formula_sum            'C36 H63 Ni2 Zn8'
_chemical_formula_weight         1136.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                74.100(10)
_cell_angle_beta                 69.449(10)
_cell_angle_gamma                86.513(9)
_cell_formula_units_Z            2
_cell_length_a                   12.3108(13)
_cell_length_b                   12.7998(15)
_cell_length_c                   16.8206(19)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2385.0(5)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '560 images at 1.0 deg. in \w and 25 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23790
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    4.736
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         2.677
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0553P)^2^+6.4677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                6933
_reflns_number_total             8385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5014335_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4341122--4341123.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341122