[(eta^2^-(Si/Ge)4)Zn(eta^2^-(Si/Ge)4)]^6-^ ‒ novel Zintl clusters with mixed Si/Ge tetrahedra bridged by a Zn atom
Markus Waibel; Thomas Henneberger; Thomas F. Faessler; Chem.Commun. 48 (2012) 8676–; doi:10.1039/c2cc33652a

data_7108202
_publ_section_title
;
 [(eta^2^-(Si/Ge)4)Zn(eta^2^-(Si/Ge)4)]^6-^ -- novel Zintl clusters with
 mixed Si/Ge tetrahedra bridged by a Zn atom
;
_journal_name_full               Chem.Commun.
_journal_page_first              8676
_journal_paper_doi               10.1039/c2cc33652a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C0 H33 Ge3.3 K6 N11 O0 Si4.7 Zn'
_chemical_formula_weight         858.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                77.468(4)
_cell_angle_beta                 81.547(4)
_cell_angle_gamma                87.070(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0694(5)
_cell_length_b                   11.4274(5)
_cell_length_c                   15.8894(8)
_cell_measurement_temperature    120(2)
_cell_volume                     1589.76(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14506
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    4.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             851
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3788
_reflns_number_total             7193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33652a.txt
_cod_data_source_block           1_edit
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C0 H33 Ge3.30 K6 N11 O0 Si4.70 Zn'
_cod_database_code               7108202