Understanding the Formation of New Clusters of Alkali and Alkaline Earth Metals: A New Synthetic Approach, Single-Crystal Structures, and Theoretical Calculations
Katharina M. Fromm; Estelle D. Gueneau; Gerald Bernardinelli; Helmut Goesmann; J. Weber; M.-J. Mayor-López; P. Boulet; H. Chermette; Journal of the American Chemical Society 125 (2003) 3593–3604; doi:10.1021/ja0205737

data_4113579
_publ_contact_author
;
        Fromm Katharina M.
        Department for Inorganic Chemistry
        University of Geneva, Sciences II
        30, Quai Ernest-Ansermet
        CH-1211 Geneva 4
        Switzerland
;
_publ_contact_author_email       katharina.fromm@chiam.unige.ch
_publ_contact_author_fax         '041 22 702-6069'
_publ_contact_author_phone       '041 22 702-6032'
_publ_section_title
;
 Understanding the Formation of New Clusters of Alkali and Alkaline Earth
 Metals: A New Synthetic Approach, Single-Crystal Structures, and
 Theoretical Calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3593
_journal_page_last               3604
_journal_paper_doi               10.1021/ja0205737
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C32 H68 I Li4 O8 Sr'
_chemical_formula_weight         839.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5078(10)
_cell_length_b                   15.5078(10)
_cell_length_c                   10.1836(7)
_cell_measurement_temperature    200(2)
_cell_volume                     2449.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28356
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    7.069
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.552
_exptl_crystal_F_000             3480
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.366
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                1452
_reflns_number_total             2409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0205737_2.cif
_cod_data_source_block           compound_[ISr(tOBu)4{Li(thf)}4(OH)]
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4113579