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#$Date: 2025-08-20 16:59:05 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301833 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113578.cif $
#------------------------------------------------------------------------------
#
# 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_4113578
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            '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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
I1 I 0.86860(7) 0.33349(7) 0.08299(5) 0.0416(5) Uani 1 1 d .
Sr1 Sr 0.66688(8) 0.22073(9) 0.08336(6) 0.0295(5) Uani 1 1 d .
O1 O 0.6667 0.3333 0.1316(8) 0.031(4) Uani 1 3 d S
O2 O 0.6667 0.3333 0.0315(7) 0.032(4) Uani 1 3 d S
H1 H 0.6667 0.3333 0.163(9) 0.00(5) Uiso 1 3 d S
H2 H 0.6667 0.3333 -0.014(8) 0.00(5) Uiso 1 3 d S
O3 O 0.6658(9) 0.0830(8) 0.0812(6) 0.059(5) Uani 1 1 d .
C1 C 0.608(3) 0.0100(17) 0.1127(16) 0.14(2) Uani 1 1 d .
H1A H 0.6181 0.0185 0.1506 0.169 Uiso 1 1 calc R
H1B H 0.5516 -0.0064 0.1052 0.169 Uiso 1 1 calc R
C2 C 0.631(4) -0.050(2) 0.0910(12) 0.27(4) Uani 1 1 d .
H2A H 0.5879 -0.0856 0.0668 0.321 Uiso 1 1 calc R
H2B H 0.6304 -0.0829 0.1205 0.321 Uiso 1 1 calc R
C3 C 0.7107(19) -0.019(2) 0.0622(11) 0.125(15) Uani 1 1 d .
H3A H 0.7053 -0.0451 0.0278 0.150 Uiso 1 1 calc R
H3B H 0.7524 -0.0212 0.0835 0.150 Uiso 1 1 calc R
C4 C 0.720(3) 0.064(2) 0.0586(18) 0.16(2) Uani 1 1 d .
H4A H 0.7731 0.1019 0.0732 0.187 Uiso 1 1 calc R
H4B H 0.7223 0.0768 0.0210 0.187 Uiso 1 1 calc R
O4 O 0.6706(9) 0.1801(7) -0.0140(5) 0.044(3) Uani 1 1 d .
C5 C 0.606(2) 0.1075(15) -0.0319(8) 0.084(10) Uani 1 1 d .
H5A H 0.5546 0.1000 -0.0196 0.101 Uiso 1 1 calc R
H5B H 0.6119 0.0614 -0.0206 0.101 Uiso 1 1 calc R
C6 C 0.615(2) 0.1194(11) -0.0939(7) 0.105(15) Uani 1 1 d .
H6A H 0.5888 0.1487 -0.1065 0.126 Uiso 1 1 calc R
H6B H 0.5915 0.0672 -0.1120 0.126 Uiso 1 1 calc R
C7 C 0.709(4) 0.1699(17) -0.1042(12) 0.24(4) Uani 1 1 d .
H7A H 0.7338 0.1356 -0.1076 0.286 Uiso 1 1 calc R
H7B H 0.7231 0.2054 -0.1349 0.286 Uiso 1 1 calc R
C8 C 0.7313(17) 0.216(2) -0.0532(8) 0.087(11) Uani 1 1 d .
H8A H 0.7811 0.2197 -0.0396 0.104 Uiso 1 1 calc R
H8B H 0.7421 0.2707 -0.0600 0.104 Uiso 1 1 calc R
O5 O 0.6643(9) 0.1751(10) 0.1785(5) 0.051(4) Uani 1 1 d .
C9 C 0.5980(13) 0.1583(19) 0.2180(6) 0.070(9) Uani 1 1 d .
H9A H 0.5451 0.1168 0.2050 0.085 Uiso 1 1 calc R
H9B H 0.5961 0.2073 0.2262 0.085 Uiso 1 1 calc R
C10 C 0.6251(19) 0.1281(12) 0.2665(6) 0.085(11) Uani 1 1 d .
H10A H 0.6120 0.1458 0.2994 0.102 Uiso 1 1 calc R
H10B H 0.5989 0.0691 0.2665 0.102 Uiso 1 1 calc R
C11 C 0.711(2) 0.164(2) 0.2601(10) 0.079(10) Uani 1 1 d .
H11A H 0.7287 0.1309 0.2785 0.095 Uiso 1 1 calc R
H11B H 0.7370 0.2173 0.2772 0.095 Uiso 1 1 calc R
C12 C 0.7390(19) 0.175(2) 0.2044(11) 0.101(13) Uani 1 1 d .
H12A H 0.7450 0.1293 0.1921 0.121 Uiso 1 1 calc R
H12B H 0.7895 0.2255 0.1989 0.121 Uiso 1 1 calc R
I2 I 1.0000 0.0000 0.0000 0.0631(10) Uani 1 6 d S
I3 I 1.3333 0.6667 0.1667 0.0624(10) Uani 1 6 d S
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'
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
Sr1 I1 Sr1 67.71(5) . 2_655
O1 Sr1 O2 61.0(6) . .
O1 Sr1 O5 79.8(5) . .
O2 Sr1 O5 140.7(5) . .
O1 Sr1 O4 137.8(5) . .
O2 Sr1 O4 76.8(5) . .
O5 Sr1 O4 142.4(4) . .
O1 Sr1 O3 151.6(5) . .
O2 Sr1 O3 147.4(5) . .
O5 Sr1 O3 71.9(4) . .
O4 Sr1 O3 70.6(4) . .
O1 Sr1 I1 86.77(5) . .
O2 Sr1 I1 86.67(4) . .
O5 Sr1 I1 92.4(4) . .
O4 Sr1 I1 89.7(3) . .
O3 Sr1 I1 94.3(3) . .
O1 Sr1 I1 86.69(5) . 3_665
O2 Sr1 I1 86.58(4) . 3_665
O5 Sr1 I1 90.5(3) . 3_665
O4 Sr1 I1 92.4(3) . 3_665
O3 Sr1 I1 93.4(3) . 3_665
I1 Sr1 I1 172.28(5) . 3_665
O1 Sr1 Sr1 41.1(3) . 2_655
O2 Sr1 Sr1 42.3(2) . 2_655
O5 Sr1 Sr1 107.2(4) . 2_655
O4 Sr1 Sr1 105.0(2) . 2_655
O3 Sr1 Sr1 150.5(3) . 2_655
I1 Sr1 Sr1 56.20(5) . 2_655
I1 Sr1 Sr1 116.09(5) 3_665 2_655
O1 Sr1 Sr1 41.1(3) . 3_665
O2 Sr1 Sr1 42.3(2) . 3_665
O5 Sr1 Sr1 106.2(3) . 3_665
O4 Sr1 Sr1 106.4(3) . 3_665
O3 Sr1 Sr1 149.5(3) . 3_665
I1 Sr1 Sr1 116.20(5) . 3_665
I1 Sr1 Sr1 56.09(5) 3_665 3_665
Sr1 Sr1 Sr1 60.0 2_655 3_665
Sr1 O1 Sr1 97.7(6) . 2_655
Sr1 O1 Sr1 97.7(6) . 3_665
Sr1 O1 Sr1 97.7(6) 2_655 3_665
Sr1 O2 Sr1 95.3(5) . 2_655
Sr1 O2 Sr1 95.3(5) . 3_665
Sr1 O2 Sr1 95.3(5) 2_655 3_665
C4 O3 C1 106(3) . .
C4 O3 Sr1 129.9(15) . .
C1 O3 Sr1 124(2) . .
C2 C1 O3 99(3) . .
C1 C2 C3 120(3) . .
C2 C3 C4 89.8(17) . .
O3 C4 C3 123(2) . .
C5 O4 C8 110.7(17) . .
C5 O4 Sr1 117.7(11) . .
C8 O4 Sr1 131.3(13) . .
O4 C5 C6 101.6(16) . .
C5 C6 C7 105(3) . .
C8 C7 C6 97(2) . .
O4 C8 C7 114(3) . .
C9 O5 C12 112.8(14) . .
C9 O5 Sr1 124.4(10) . .
C12 O5 Sr1 122.2(12) . .
O5 C9 C10 101.7(17) . .
C11 C10 C9 104.1(18) . .
C10 C11 C12 115(3) . .
C11 C12 O5 97(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Sr1 3.3508(18) .
I1 Sr1 3.3548(18) 2_655
Sr1 O1 2.480(11) .
Sr1 O2 2.526(10) .
Sr1 O5 2.559(13) .
Sr1 O4 2.602(13) .
Sr1 O3 2.626(13) .
Sr1 I1 3.3548(18) 3_665
Sr1 Sr1 3.736(3) 2_655
Sr1 Sr1 3.736(3) 3_665
O1 Sr1 2.480(11) 2_655
O1 Sr1 2.480(11) 3_665
O2 Sr1 2.526(10) 2_655
O2 Sr1 2.526(10) 3_665
O3 C4 1.38(3) .
O3 C1 1.51(3) .
C1 C2 1.52(6) .
C2 C3 1.52(6) .
C3 C4 1.52(4) .
O4 C5 1.39(3) .
O4 C8 1.42(3) .
C5 C6 1.59(3) .
C6 C7 1.58(7) .
C7 C8 1.50(4) .
O5 C9 1.52(2) .
O5 C12 1.58(3) .
C9 C10 1.55(3) .
C10 C11 1.44(4) .
C11 C12 1.49(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139119522
