Cluster expansion and vertex substitution pathways in nickel germanide Zintl clusters
Townrow, Oliver P. E.; Weller, Andrew S.; Goicoechea, Jose M.; Chemical Communications  (2021) –; doi:10.1039/D1CC02912F

data_7128546
_publ_section_title
;
 Cluster expansion and vertex substitution pathways in nickel germanide
 Zintl clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC02912F
_journal_year                    2021
_chemical_formula_moiety         'C32 H86 Ge8 Ni Si12, 1.5(C7 H8)'
_chemical_formula_sum            'C42.5 H98 Ge8 Ni Si12'
_chemical_formula_weight         1585.71
_chemical_name_systematic
;
 Ge8{Si(SiMe3)}3NiCp*1.5tol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.455(4)
_cell_angle_beta                 97.365(4)
_cell_angle_gamma                102.627(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5585(4)
_cell_length_b                   14.6574(6)
_cell_length_c                   27.0969(12)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.6140
_cell_measurement_theta_min      1.6662
_cell_volume                     3624.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.499
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_min         1.666
_exptl_absorpt_coefficient_mu    6.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       needle
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12793
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8236
_reflns_number_total             12793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02912f2.cif
_cod_data_source_block           OT190
_cod_original_formula_sum        'C42.50 H98 Ge8 Ni Si12'
_cod_database_code               7128546
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.408
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              59659