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#$Date: 2016-03-22 11:35:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178906 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113579.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4113579
loop_
_publ_author_name
'Katharina M. Fromm'
'Estelle D. Gueneau'
'Gerald Bernardinelli'
'Helmut Goesmann'
'J. Weber'
'M.-J. Mayor-López'
'P. Boulet'
'H. Chermette'
_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/[σ²(Fo²)+(0.1746P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, y-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.2500 0.2500 0.87282(9) 0.0541(4) Uani 1 4 d S
I1 I 0.2500 0.2500 1.18934(12) 0.1881(9) Uani 1 4 d S
O1 O 0.1499(2) 0.1499(2) 0.7594(4) 0.0642(9) Uani 1 1 d .
O2 O 0.2500 0.2500 0.5854(8) 0.0516(16) Uani 1 4 d S
O3 O 0.2499(3) 0.0398(3) 0.5049(5) 0.0843(12) Uani 1 1 d .
C1 C 0.0916(5) 0.0921(5) 0.8225(7) 0.094(2) Uani 1 1 d .
C2 C 0.090(3) 0.110(3) 0.965(3) 0.15(2) Uani 0.40 1 d P
C3 C 0.0160(12) 0.0755(16) 0.740(3) 0.110(7) Uani 0.40 1 d P
C4 C 0.1416(16) 0.0033(16) 0.835(5) 0.173(17) Uani 0.40 1 d P
C2A C 0.0051(15) 0.1411(13) 0.843(4) 0.25(2) Uani 0.60 1 d P
C3A C 0.124(3) 0.086(4) 0.966(4) 0.28(3) Uani 0.60 1 d P
C4A C 0.070(2) 0.0202(15) 0.734(3) 0.200(14) Uani 0.60 1 d P
C5 C 0.3118(11) 0.015(3) 0.432(2) 0.41(3) Uani 1 1 d .
C6 C 0.1877(11) 0.012(3) 0.436(3) 0.43(3) Uani 1 1 d .
C7 C 0.2783(17) -0.0152(14) 0.3015(16) 0.244(10) Uani 1 1 d .
C8 C 0.2280(17) -0.058(2) 0.346(3) 0.42(3) Uani 1 1 d .
Li1 Li 0.2498(6) 0.1276(5) 0.6473(9) 0.064(2) Uani 1 1 d .
H1 H 0.2500 0.2500 0.522(13) 0.06(4) Uiso 1 4 d S
O4 O 0.2101(11) 0.7500(12) 0.1104(19) 0.174(6) Uiso 0.50 1 d P
C9 C 0.248(2) 0.8235(19) 0.022(3) 0.182(10) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Sr1 O1 124.50(16) . 4
O1 Sr1 O1 77.48(7) . 2
O1 Sr1 O1 77.48(7) 4 2
O1 Sr1 O1 77.48(7) . 3
O1 Sr1 O1 77.48(7) 4 3
O1 Sr1 O1 124.50(16) 2 3
O1 Sr1 O2 62.25(8) . .
O1 Sr1 O2 62.25(8) 4 .
O1 Sr1 O2 62.25(8) 2 .
O1 Sr1 O2 62.25(8) 3 .
O1 Sr1 Li1 40.79(19) . 3
O1 Sr1 Li1 92.26(18) 4 3
O1 Sr1 Li1 92.31(18) 2 3
O1 Sr1 Li1 40.71(19) 3 3
O2 Sr1 Li1 39.58(16) . 3
O1 Sr1 Li1 40.71(19) . .
O1 Sr1 Li1 92.31(18) 4 .
O1 Sr1 Li1 40.79(19) 2 .
O1 Sr1 Li1 92.26(18) 3 .
O2 Sr1 Li1 39.58(16) . .
Li1 Sr1 Li1 53.56(19) 3 .
O1 Sr1 Li1 92.26(18) . 2
O1 Sr1 Li1 40.79(19) 4 2
O1 Sr1 Li1 40.71(19) 2 2
O1 Sr1 Li1 92.31(18) 3 2
O2 Sr1 Li1 39.58(16) . 2
Li1 Sr1 Li1 79.2(3) 3 2
Li1 Sr1 Li1 53.56(19) . 2
O1 Sr1 Li1 92.31(18) . 4
O1 Sr1 Li1 40.71(19) 4 4
O1 Sr1 Li1 92.26(18) 2 4
O1 Sr1 Li1 40.79(19) 3 4
O2 Sr1 Li1 39.58(16) . 4
Li1 Sr1 Li1 53.56(19) 3 4
Li1 Sr1 Li1 79.2(3) . 4
Li1 Sr1 Li1 53.56(19) 2 4
O1 Sr1 I1 117.75(8) . .
O1 Sr1 I1 117.75(8) 4 .
O1 Sr1 I1 117.75(8) 2 .
O1 Sr1 I1 117.75(8) 3 .
O2 Sr1 I1 180.000(1) . .
Li1 Sr1 I1 140.42(16) 3 .
Li1 Sr1 I1 140.42(16) . .
Li1 Sr1 I1 140.42(16) 2 .
Li1 Sr1 I1 140.42(16) 4 .
O1 Sr1 C3A 166.8(10) . 4
O1 Sr1 C3A 44.9(8) 4 4
O1 Sr1 C3A 104.1(9) 2 4
O1 Sr1 C3A 91.2(12) 3 4
O2 Sr1 C3A 106.6(8) . 4
Li1 Sr1 C3A 126.2(11) 3 4
Li1 Sr1 C3A 134.8(7) . 4
Li1 Sr1 C3A 81.3(7) 2 4
Li1 Sr1 C3A 74.6(10) 4 4
I1 Sr1 C3A 73.4(8) . 4
O1 Sr1 C3A 44.9(8) . .
O1 Sr1 C3A 166.8(10) 4 .
O1 Sr1 C3A 91.2(12) 2 .
O1 Sr1 C3A 104.1(9) 3 .
O2 Sr1 C3A 106.6(8) . .
Li1 Sr1 C3A 81.3(7) 3 .
Li1 Sr1 C3A 74.6(10) . .
Li1 Sr1 C3A 126.2(11) 2 .
Li1 Sr1 C3A 134.8(7) 4 .
I1 Sr1 C3A 73.4(8) . .
C3A Sr1 C3A 146.9(16) 4 .
C1 O1 Li1 130.8(5) . .
C1 O1 Li1 130.5(5) . 3
Li1 O1 Li1 86.6(5) . 3
C1 O1 Sr1 125.5(4) . .
Li1 O1 Sr1 83.5(3) . .
Li1 O1 Sr1 83.4(3) 3 .
Li1 O2 Li1 84.3(2) 2 .
Li1 O2 Li1 84.3(2) 2 4
Li1 O2 Li1 143.3(7) . 4
Li1 O2 Li1 143.3(7) 2 3
Li1 O2 Li1 84.3(2) . 3
Li1 O2 Li1 84.3(2) 4 3
Li1 O2 Sr1 71.6(4) 2 .
Li1 O2 Sr1 71.6(4) . .
Li1 O2 Sr1 71.6(4) 4 .
Li1 O2 Sr1 71.6(4) 3 .
C5 O3 C6 98.5(11) . .
C5 O3 Li1 129.1(11) . .
C6 O3 Li1 129.5(11) . .
O1 C1 C4A 110.1(9) . .
O1 C1 C3 111.0(10) . .
C4A C1 C3 48.5(14) . .
O1 C1 C2 109.3(13) . .
C4A C1 C2 137.8(19) . .
C3 C1 C2 126(2) . .
O1 C1 C3A 105.0(13) . .
C4A C1 C3A 127(2) . .
C3 C1 C3A 142.2(16) . .
C2 C1 C3A 25(4) . .
O1 C1 C2A 107.5(9) . .
C4A C1 C2A 105(2) . .
C3 C1 C2A 58.2(18) . .
C2 C1 C2A 76(3) . .
C3A C1 C2A 101(3) . .
O1 C1 C4 105.8(11) . .
C4A C1 C4 59.9(19) . .
C3 C1 C4 106.6(18) . .
C2 C1 C4 95(3) . .
C3A C1 C4 73(2) . .
C2A C1 C4 146.6(12) . .
C3A C2 C1 84(5) . .
C3A C2 C2A 137(6) . .
C1 C2 C2A 53.6(16) . .
C3A C2 Sr1 78(5) . .
C1 C2 Sr1 80.9(12) . .
C2A C2 Sr1 99.6(16) . .
C4A C3 C2A 127(3) . .
C4A C3 C1 65.8(15) . .
C2A C3 C1 63.9(17) . .
C4A C4 C1 56.2(11) . .
C4A C4 C3A 105(2) . .
C1 C4 C3A 52.7(18) . .
C3 C2A C1 57.9(10) . .
C3 C2A C2 102.5(19) . .
C1 C2A C2 50.0(15) . .
C2 C3A C1 71(5) . .
C2 C3A C4 120(7) . .
C1 C3A C4 54.2(17) . .
C2 C3A Sr1 91(6) . .
C1 C3A Sr1 82.7(12) . .
C4 C3A Sr1 103.4(14) . .
C3 C4A C1 65.7(14) . .
C3 C4A C4 127(3) . .
C1 C4A C4 63.8(18) . .
O3 C5 C7 110.4(15) . .
O3 C5 C6 40.7(7) . .
C7 C5 C6 70.4(12) . .
O3 C5 C8 86.3(13) . .
C7 C5 C8 35.2(12) . .
C6 C5 C8 47.4(11) . .
O3 C6 C8 105.0(18) . .
O3 C6 C5 40.8(7) . .
C8 C6 C5 66.6(12) . .
C8 C7 C5 94(2) . .
C7 C8 C6 96(3) . .
C7 C8 C5 50.8(15) . .
C6 C8 C5 66.0(9) . .
O1 Li1 O1 104.9(5) . 2
O1 Li1 O3 123.2(5) . .
O1 Li1 O3 123.1(5) 2 .
O1 Li1 O2 90.9(4) . .
O1 Li1 O2 90.9(4) 2 .
O3 Li1 O2 114.8(5) . .
O1 Li1 Li1 115.8(3) . 2
O1 Li1 Li1 46.7(3) 2 2
O3 Li1 Li1 118.9(4) . 2
O2 Li1 Li1 47.85(11) . 2
O1 Li1 Li1 46.8(3) . 3
O1 Li1 Li1 115.8(3) 2 3
O3 Li1 Li1 119.0(4) . 3
O2 Li1 Li1 47.85(11) . 3
Li1 Li1 Li1 90.000(1) 2 3
O1 Li1 Sr1 55.8(2) . .
O1 Li1 Sr1 55.8(2) 2 .
O3 Li1 Sr1 176.4(4) . .
O2 Li1 Sr1 68.8(3) . .
Li1 Li1 Sr1 63.22(10) 2 .
Li1 Li1 Sr1 63.22(10) 3 .
O4 O4 C9 111.1(15) 4_565 7_665
O4 O4 C9 67.9(18) 4_565 .
C9 O4 C9 67.4(16) 7_665 .
O4 O4 C9 65.9(17) 4_565 4_565
C9 O4 C9 66.8(16) 7_665 4_565
C9 O4 C9 93(2) . 4_565
O4 C9 O4 106(2) 6_565 .
O4 C9 O4 105(2) 6_565 4_565
O4 C9 O4 46.2(17) . 4_565
O4 C9 C9 61(2) 6_565 7_665
O4 C9 C9 53.0(15) . 7_665
O4 C9 C9 85.6(17) 4_565 7_665
O4 C9 C9 60(2) 6_565 6_565
O4 C9 C9 86.3(17) . 6_565
O4 C9 C9 52.6(15) 4_565 6_565
C9 C9 C9 85.8(12) 7_665 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.480(3) .
Sr1 O1 2.480(3) 4
Sr1 O1 2.480(3) 2
Sr1 O1 2.480(3) 3
Sr1 O2 2.927(9) .
Sr1 Li1 2.980(9) 3
Sr1 Li1 2.980(9) .
Sr1 Li1 2.980(9) 2
Sr1 Li1 2.980(9) 4
Sr1 I1 3.2232(16) .
Sr1 C3A 3.35(3) 4
Sr1 C3A 3.35(3) .
O1 C1 1.426(7) .
O1 Li1 1.956(10) .
O1 Li1 1.959(10) 3
O2 Li1 2.001(8) 2
O2 Li1 2.001(8) .
O2 Li1 2.001(8) 4
O2 Li1 2.001(8) 3
O3 C5 1.271(16) .
O3 C6 1.270(15) .
O3 Li1 1.989(10) .
C1 C4A 1.47(2) .
C1 C3 1.47(2) .
C1 C2 1.48(3) .
C1 C3A 1.55(4) .
C1 C2A 1.56(2) .
C1 C4 1.59(3) .
C2 C3A 0.65(10) .
C2 C2A 1.88(6) .
C3 C4A 1.21(3) .
C3 C2A 1.47(4) .
C4 C4A 1.53(4) .
C4 C3A 1.87(6) .
C5 C7 1.50(2) .
C5 C6 1.93(2) .
C5 C8 1.94(3) .
C6 C8 1.55(3) .
C7 C8 1.12(2) .
Li1 O1 1.959(10) 2
Li1 Li1 2.685(11) 2
Li1 Li1 2.685(11) 3
O4 O4 1.24(4) 4_565
O4 C9 1.45(4) 7_665
O4 C9 1.57(3) .
O4 C9 1.59(3) 4_565
C9 O4 1.45(4) 6_565
C9 O4 1.59(3) 4_565
C9 C9 1.68(4) 7_665
C9 C9 1.68(4) 6_565
