Organo-Zintl clusters soluble in conventional organic solvents: setting the stage for organo-Zintl cluster chemistry.
Hull, Michael W.; Sevov, Slavi C.; Inorganic chemistry 46 (2007) 10953–10955; doi:10.1021/ic702151q

data_4339111
_publ_section_title
;
 Organo-Zintl clusters soluble in conventional organic solvents: setting
 the stage for organo-Zintl cluster chemistry.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10953
_journal_page_last               10955
_journal_paper_doi               10.1021/ic702151q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
;
'2(C12 H24 K O6) (C4 H6 Ge9) (C2 H8 N2)'
;
_chemical_formula_sum            'C30 H62 Ge9 K2 N2 O12'
_chemical_formula_weight         1374.33
_chemical_name_systematic
; 
  (K-crown)2[CH2=CH-Ge9-CHCH2] en
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                85.946(2)
_cell_angle_beta                 71.136(2)
_cell_angle_gamma                89.264(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9474(4)
_cell_length_b                   14.3863(5)
_cell_length_c                   16.2272(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2412.21(15)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scans'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92521
_diffrn_reflns_theta_full        33.37
_diffrn_reflns_theta_max         33.37
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.748
_exptl_absorpt_correction_T_max  0.6681
_exptl_absorpt_correction_T_min  0.2152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         18602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+1.7596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                15404
_reflns_number_total             18602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702151q-file004.cif
_cod_data_source_block           Ge9-(CH=CH2)2_K-crown
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339111