The Elusivecloso-Ge102-Zintl Ion: Finally "Captured" as a Ligand in the Complex [Ge10Mn(CO)4]3-
Daniel Rios; Slavi C. Sevov; Inorganic Chemistry 49 (2010) 6396–6398; doi:10.1021/ic100877u

data_4316094
_publ_section_title
;
 The Elusivecloso-Ge102-Zintl Ion: Finally "Captured" as a Ligand in the
 Complex [Ge10Mn(CO)4]3-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6396
_journal_page_last               6398
_journal_paper_doi               10.1021/ic100877u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '3(C18 H36 K N2 O6), C7 H8, C4 Ge10 Mn O4'
_chemical_formula_sum            'C65 H116 Ge10 K3 Mn N6 O22'
_chemical_formula_weight         2231.78
_chemical_name_common            '[k-crypt]3[Ge10Mn(CO)4].tol'
_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                 92.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3123(6)
_cell_length_b                   20.9401(8)
_cell_length_c                   28.0514(11)
_cell_measurement_temperature    100(2)
_cell_volume                     8983.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            72873
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  0.2794
_exptl_absorpt_correction_T_min  0.1687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         18611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0458P)^2^+19.5234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                14030
_reflns_number_total             18611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100877u_si_002.cif
_cod_data_source_block           dr20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316094