Dimeric complexes of lithium and sodium forming a tetrametallacyclobuta[1,2:1,4:2,3:3,4]tetracyclopentane structure
Jenter, Jelena; Roesky, Peter W.; New Journal of Chemistry 34 (2010) 1541–; doi:10.1039/b9nj00651f

data_7053413
_publ_section_title
;
 Dimeric complexes of lithium and sodium forming a
 tetrametallacyclobuta[1,2:1,4:2,3:3,4]tetracyclopentane structure
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1541
_journal_paper_doi               10.1039/b9nj00651f
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C60 H76 Li2 N6'
_chemical_formula_weight         895.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   77.222(15)
_cell_length_b                   15.608(3)
_cell_length_c                   18.684(4)
_cell_measurement_temperature    200(2)
_cell_volume                     22359(8)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       90
_diffrn_reflns_limit_h_min       -89
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45705
_diffrn_reflns_theta_full        24.61
_diffrn_reflns_theta_max         24.61
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7744
_exptl_crystal_size_max          0.632
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         18020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                9745
_reflns_number_total             18020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00651f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7053413