[Si(SiMe3)3]6Ge18M (M = Zn, Cd, Hg): neutral metalloid cluster compounds of germanium as highly soluble building blocks for supramolecular chemistry
Henke, Florian; Schenk, Christian; Schnepf, Andreas; Dalton Transactions  (2009) 9141–; doi:10.1039/b906551b

data_7002657
_publ_section_title
;
 [Si(SiMe3)3]6Ge18M (M = Zn, Cd, Hg): neutral metalloid cluster
 compounds of germanium as highly soluble building blocks for
 supramolecular chemistry
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9141
_journal_paper_doi               10.1039/b906551b
_journal_year                    2009
_chemical_formula_sum            'C64 H186 Ge18 Hg Si24'
_chemical_formula_weight         3137.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.953(3)
_cell_length_b                   19.069(4)
_cell_length_c                   23.622(5)
_cell_measurement_reflns_used    38706
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.37
_cell_volume                     6730(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45929
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  0.7165
_exptl_absorpt_correction_T_min  0.1353
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         12651
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0486P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                9654
_reflns_number_total             12651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906551b.txt
_cod_data_source_block           fhp25mon
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002657