Water compatibility and organic transformations of organo-Zintl deltahedral clusters
Michael W. Hull; Slavi C. Sevov; Chem.Commun. 48 (2012) 7720–; doi:10.1039/c2cc32263c

data_7108071
_publ_section_title
;
 Water compatibility and organic transformations of organo-Zintl
 deltahedral clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              7720
_journal_paper_doi               10.1039/c2cc32263c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
;
2(C18 H36 K N2 O6), C6 H12 Ge9 N2
;
_chemical_formula_sum            'C84 H168 Ge18 K4 N12 O24'
_chemical_formula_weight         3193.32
_chemical_name_systematic
;
(K-crypt)2[H2NCH2CHCH-Ge9-CHCHCH2NH2]
;
_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                83.5020(10)
_cell_angle_beta                 88.1860(10)
_cell_angle_gamma                86.6780(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8104(2)
_cell_length_b                   12.8700(2)
_cell_length_c                   22.1394(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3054.34(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    4.555
_exptl_absorpt_correction_T_max  0.3727
_exptl_absorpt_correction_T_min  0.2284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0271P)^2^+3.8176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                8524
_reflns_number_total             10622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32263c.txt
_cod_data_source_block           mwh1006d_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108071