The [(DABCO)7·(LiCH2SiMe3)8] Octamer: More Aggregated than the Parent Starting Material [LiCH2SiMe3]6but Also Higher in Reactivity
Tatić, Tanja; Hermann, Stefanie; Stalke, Dietmar; Organometallics 31 (2012) 5615–; doi:10.1021/om3005806

data_4078947
_publ_section_title
;
 The [(DABCO)7&#x00B7;(LiCH2SiMe3)8] Octamer: More Aggregated than the
 Parent Starting Material [LiCH2SiMe3]6but Also Higher in Reactivity
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5615
_journal_paper_doi               10.1021/om3005806
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C37 H86 Li4 N7 Si4'
_chemical_formula_weight         769.25
_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                64.0130(10)
_cell_angle_beta                 88.2080(10)
_cell_angle_gamma                78.1910(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5014(6)
_cell_length_b                   16.8738(10)
_cell_length_c                   17.3714(10)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.28
_cell_volume                     2445.1(3)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.46a, Bruker 2007)'
_computing_data_collection       'APEX2 (v2.2-0, Bruker 2007)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.46a, Bruker 2007)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.3.1, Bruker 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            149794
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         14931
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0441P)^2^+0.7522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                12347
_reflns_number_total             14931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005806_si_001.cif
_cod_data_source_block           test2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078947