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_4113578
_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            'C36 H74 I4 O11 Sr3'
_chemical_formula_weight         1453.41
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.136(3)
_cell_length_b                   19.136(3)
_cell_length_c                   25.373(5)
_cell_measurement_temperature    223(2)
_cell_volume                     8046(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5186
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    5.319
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             4224
_refine_diff_density_max         4.147
_refine_diff_density_min         -4.111
_refine_diff_density_rms         0.583
_refine_ls_extinction_coef       0.00011(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   4.533
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      4.533
_refine_ls_R_factor_all          0.2060
_refine_ls_R_factor_gt           0.1631
_refine_ls_shift/su_max          1.921
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4797
_refine_ls_wR_factor_ref         0.5294
_reflns_number_gt                4008
_reflns_number_total             5186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0205737_1.cif
_cod_data_source_block           compound_[Sr3I3(OH)2(thf)9]I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4113578