[(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_7108203
_publ_section_title
;
 [(eta^2^-(Si/Ge)4)Zn(eta^2^-(Si/Ge)4)]^6&#x0096;^ -- 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            'Ge3.86 H33 K6 N11 Si4.14 Zn'
_chemical_formula_weight         883.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.145(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5430(3)
_cell_length_b                   12.2351(4)
_cell_length_c                   13.8927(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1579.60(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12970
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    5.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                3248
_reflns_number_total             5149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33652a.txt
_cod_data_source_block           2_edit
_cod_original_cell_volume        1579.60(8)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'H33 Ge3.86 K6 N11 Si4.14 Zn'
_cod_database_code               7108203