#------------------------------------------------------------------------------
#$Date: 2018-09-10 15:07:43 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/31/7113177.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_7113177
loop_
_publ_author_name
'Rivard, Eric'
'Steiner, Jochen'
'Fettinger, James C.'
'Giuliani, Jason R.'
'Augustine, Matthew P.'
'Power, Philip P.'
_publ_section_title
;
 Convergent syntheses of [Sn7{C6H3-2,6-(C6H3-2,6-iPr2)2}2]: a cluster with
 a rare pentagonal bipyramidal motif
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4919
_journal_page_last               4921
_journal_paper_doi               10.1039/b709446a
_journal_year                    2007
_chemical_formula_moiety         'C60 H76 Sn2'
_chemical_formula_sum            'C60 H76 Sn2'
_chemical_formula_weight         1034.59
_chemical_name_common            5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.141(3)
_cell_angle_beta                 98.399(3)
_cell_angle_gamma                110.940(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2996(16)
_cell_length_b                   12.814(2)
_cell_length_c                   12.938(2)
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.46
_cell_volume                     1286.6(4)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2005)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART1000'
_diffrn_measurement_method       'ω and φ'
_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    0.0704
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4677
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V1.05 (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+0.9664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                3674
_reflns_number_total             4677
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102300
_cod_data_source_file            b709446a.txt
_cod_data_source_block           tw53s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7113177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Sn1 Sn -0.02170(6) 0.11311(5) 0.57955(4) 0.02101(18) Uani 1 1 d .
H1 H 0.040(10) 0.056(8) 0.452(7) 0.025 Uiso 1 1 d .
C1 C 0.2165(8) 0.2090(6) 0.7153(6) 0.0133(13) Uani 1 1 d .
C2 C 0.3435(9) 0.3064(7) 0.7108(6) 0.0167(16) Uani 1 1 d .
C3 C 0.4840(9) 0.3808(7) 0.8060(7) 0.0190(17) Uani 1 1 d .
H3 H 0.5704 0.4462 0.8027 0.023 Uiso 1 1 calc R
C4 C 0.4992(8) 0.3610(6) 0.9032(5) 0.0146(13) Uani 1 1 d .
H4 H 0.5963 0.4111 0.9662 0.018 Uiso 1 1 calc R
C5 C 0.3732(10) 0.2680(7) 0.9098(7) 0.0213(17) Uani 1 1 d .
H5 H 0.3830 0.2555 0.9782 0.026 Uiso 1 1 calc R
C6 C 0.2313(9) 0.1921(7) 0.8167(6) 0.0155(15) Uani 1 1 d .
C7 C 0.3267(10) 0.3366(7) 0.6091(6) 0.0182(18) Uani 1 1 d .
C8 C 0.3723(9) 0.2819(7) 0.5137(6) 0.0173(16) Uani 1 1 d .
C9 C 0.3563(10) 0.3134(7) 0.4227(7) 0.0251(19) Uani 1 1 d .
H9 H 0.3849 0.2751 0.3572 0.030 Uiso 1 1 calc R
C10 C 0.2991(9) 0.4002(7) 0.4251(7) 0.0214(18) Uani 1 1 d .
H10 H 0.2909 0.4222 0.3622 0.026 Uiso 1 1 calc R
C11 C 0.2539(10) 0.4549(7) 0.5189(7) 0.0235(18) Uani 1 1 d .
H11 H 0.2130 0.5132 0.5196 0.028 Uiso 1 1 calc R
C12 C 0.2681(9) 0.4248(7) 0.6123(6) 0.0186(16) Uani 1 1 d .
C13 C 0.4441(10) 0.1912(7) 0.5127(7) 0.0197(17) Uani 1 1 d .
H13 H 0.3952 0.1464 0.5578 0.024 Uiso 1 1 calc R
C14 C 0.4123(11) 0.0950(8) 0.3914(7) 0.030(2) Uani 1 1 d .
H14A H 0.2958 0.0514 0.3509 0.045 Uiso 1 1 calc R
H14B H 0.4522 0.0355 0.3975 0.045 Uiso 1 1 calc R
H14C H 0.4685 0.1364 0.3481 0.045 Uiso 1 1 calc R
C15 C 0.6281(10) 0.2632(7) 0.5728(7) 0.0230(19) Uani 1 1 d .
H15A H 0.6785 0.3080 0.5299 0.035 Uiso 1 1 calc R
H15B H 0.6731 0.2052 0.5747 0.035 Uiso 1 1 calc R
H15C H 0.6496 0.3223 0.6520 0.035 Uiso 1 1 calc R
C16 C 0.2222(11) 0.4902(8) 0.7166(7) 0.0239(19) Uani 1 1 d .
H16 H 0.2249 0.4486 0.7691 0.029 Uiso 1 1 calc R
C17 C 0.0525(11) 0.4795(8) 0.6827(8) 0.033(2) Uani 1 1 d .
H17A H 0.0411 0.5084 0.6223 0.049 Uiso 1 1 calc R
H17B H 0.0333 0.5302 0.7505 0.049 Uiso 1 1 calc R
H17C H -0.0264 0.3929 0.6532 0.049 Uiso 1 1 calc R
C18 C 0.3468(11) 0.6243(8) 0.7835(8) 0.031(2) Uani 1 1 d .
H18A H 0.4530 0.6279 0.8112 0.046 Uiso 1 1 calc R
H18B H 0.3158 0.6652 0.8497 0.046 Uiso 1 1 calc R
H18C H 0.3518 0.6666 0.7328 0.046 Uiso 1 1 calc R
C19 C 0.0931(9) 0.0984(7) 0.8314(6) 0.0141(17) Uani 1 1 d .
C20 C -0.0234(9) 0.1315(7) 0.8745(6) 0.0160(17) Uani 1 1 d .
C21 C -0.1445(9) 0.0458(7) 0.8931(6) 0.0162(16) Uani 1 1 d .
H21 H -0.2231 0.0676 0.9217 0.019 Uiso 1 1 calc R
C22 C -0.1551(10) -0.0698(7) 0.8716(6) 0.0206(18) Uani 1 1 d .
H22 H -0.2376 -0.1261 0.8874 0.025 Uiso 1 1 calc R
C23 C -0.0428(10) -0.1033(7) 0.8261(6) 0.0182(16) Uani 1 1 d .
H23 H -0.0519 -0.1842 0.8080 0.022 Uiso 1 1 calc R
C24 C 0.0826(9) -0.0198(7) 0.8069(6) 0.0190(17) Uani 1 1 d .
C25 C -0.0121(10) 0.2602(7) 0.9049(7) 0.0211(18) Uani 1 1 d .
H25 H 0.0598 0.2989 0.8650 0.025 Uiso 1 1 calc R
C26 C -0.1780(12) 0.2588(8) 0.8646(8) 0.035(2) Uani 1 1 d .
H26A H -0.2314 0.2010 0.7828 0.052 Uiso 1 1 calc R
H26B H -0.1621 0.3420 0.8749 0.052 Uiso 1 1 calc R
H26C H -0.2456 0.2325 0.9107 0.052 Uiso 1 1 calc R
C27 C 0.0646(12) 0.3408(9) 1.0353(7) 0.033(2) Uani 1 1 d .
H27A H -0.0082 0.3087 1.0761 0.050 Uiso 1 1 calc R
H27B H 0.0832 0.4260 1.0522 0.050 Uiso 1 1 calc R
H27C H 0.1679 0.3392 1.0611 0.050 Uiso 1 1 calc R
C28 C 0.2087(10) -0.0581(7) 0.7606(7) 0.0208(17) Uani 1 1 d .
H28 H 0.2542 -0.0070 0.7195 0.025 Uiso 1 1 calc R
C29 C 0.1357(12) -0.1918(7) 0.6754(8) 0.033(2) Uani 1 1 d .
H29A H 0.1141 -0.2442 0.7168 0.049 Uiso 1 1 calc R
H29B H 0.2112 -0.2060 0.6331 0.049 Uiso 1 1 calc R
H29C H 0.0342 -0.2123 0.6206 0.049 Uiso 1 1 calc R
C30 C 0.3495(11) -0.0303(9) 0.8603(8) 0.033(2) Uani 1 1 d .
H30A H 0.3127 -0.0897 0.8935 0.049 Uiso 1 1 calc R
H30B H 0.3870 0.0538 0.9201 0.049 Uiso 1 1 calc R
H30C H 0.4385 -0.0375 0.8309 0.049 Uiso 1 1 calc R
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'
Sn Sn -0.6537 1.4246 '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
H1 Sn1 C1 94(3) 2_556 .
H1 Sn1 Sn1 33(2) 2_556 2_556
C1 Sn1 Sn1 98.11(15) . 2_556
H1 Sn1 H1 70(3) 2_556 .
C1 Sn1 H1 99(3) . .
Sn1 Sn1 H1 37(2) 2_556 .
C6 C1 C2 118.9(6) . .
C6 C1 Sn1 120.4(5) . .
C2 C1 Sn1 119.3(5) . .
C3 C2 C1 119.3(7) . .
C3 C2 C7 119.6(7) . .
C1 C2 C7 120.9(7) . .
C4 C3 C2 121.3(7) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.8(6) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.6(7) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 120.1(7) . .
C5 C6 C19 118.4(7) . .
C1 C6 C19 121.3(6) . .
C8 C7 C12 120.2(7) . .
C8 C7 C2 121.3(7) . .
C12 C7 C2 118.5(7) . .
C9 C8 C7 119.3(7) . .
C9 C8 C13 120.4(7) . .
C7 C8 C13 120.3(7) . .
C8 C9 C10 121.0(8) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 120.2(7) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.3(8) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C7 119.1(7) . .
C11 C12 C16 119.0(7) . .
C7 C12 C16 122.0(7) . .
C14 C13 C8 113.8(7) . .
C14 C13 C15 108.8(7) . .
C8 C13 C15 109.7(6) . .
C14 C13 H13 108.1 . .
C8 C13 H13 108.1 . .
C15 C13 H13 108.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C18 111.5(7) . .
C17 C16 C12 112.5(7) . .
C18 C16 C12 110.3(7) . .
C17 C16 H16 107.4 . .
C18 C16 H16 107.4 . .
C12 C16 H16 107.4 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 120.0(7) . .
C24 C19 C6 120.2(7) . .
C20 C19 C6 119.7(6) . .
C21 C20 C19 118.7(7) . .
C21 C20 C25 120.2(7) . .
C19 C20 C25 121.0(7) . .
C22 C21 C20 122.2(7) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C23 119.0(7) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 121.0(7) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C19 119.1(7) . .
C23 C24 C28 119.8(7) . .
C19 C24 C28 121.1(7) . .
C20 C25 C27 110.6(7) . .
C20 C25 C26 112.8(7) . .
C27 C25 C26 109.6(7) . .
C20 C25 H25 107.9 . .
C27 C25 H25 107.9 . .
C26 C25 H25 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C30 110.2(7) . .
C29 C28 C24 112.6(7) . .
C30 C28 C24 111.1(7) . .
C29 C28 H28 107.6 . .
C30 C28 H28 107.6 . .
C24 C28 H28 107.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 H1 1.99(8) 2_556
Sn1 C1 2.221(6) .
Sn1 Sn1 3.1260(11) 2_556
Sn1 H1 1.82(8) .
C1 C6 1.397(10) .
C1 C2 1.405(10) .
C2 C3 1.402(10) .
C2 C7 1.496(10) .
C3 C4 1.364(11) .
C3 H3 0.9500 .
C4 C5 1.379(11) .
C4 H4 0.9500 .
C5 C6 1.396(11) .
C5 H5 0.9500 .
C6 C19 1.502(10) .
C7 C8 1.401(10) .
C7 C12 1.411(11) .
C8 C9 1.375(11) .
C8 C13 1.531(11) .
C9 C10 1.388(12) .
C9 H9 0.9500 .
C10 C11 1.383(12) .
C10 H10 0.9500 .
C11 C12 1.392(11) .
C11 H11 0.9500 .
C12 C16 1.533(11) .
C13 C14 1.530(11) .
C13 C15 1.540(11) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.517(13) .
C16 C18 1.518(12) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.399(11) .
C19 C20 1.417(10) .
C20 C21 1.382(10) .
C20 C25 1.517(11) .
C21 C22 1.373(11) .
C21 H21 0.9500 .
C22 C23 1.395(11) .
C22 H22 0.9500 .
C23 C24 1.394(11) .
C23 H23 0.9500 .
C24 C28 1.545(11) .
C25 C27 1.530(11) .
C25 C26 1.546(12) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.504(11) .
C28 C30 1.537(12) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
