#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004759.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_7004759
loop_
_publ_author_name
'Reyes-Martínez, Reyna'
'García, Patricia García y'
'López-Cardoso, Marcela'
'Höpfl, Herbert'
'Tlahuext, Hugo'
_publ_section_title
;
 Self-assembly of diphenyltin(iv) and tris-dithiocarbamate ligands to
 racemic trinuclear cavitands and capsules
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              6624
_journal_page_last               6627
_journal_paper_doi               10.1039/b811768n
_journal_year                    2008
_chemical_formula_moiety         'C72 H96 N8 S12 Sn3, 2(C H Br3)'
_chemical_formula_sum            'C74 H98 Br6 N8 S12 Sn3'
_chemical_formula_weight         2319.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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                   16.423(5)
_cell_length_b                   16.423(5)
_cell_length_c                   59.95(3)
_cell_measurement_reflns_used    6728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.68
_cell_volume                     14003(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            21255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.4438
_exptl_absorpt_correction_T_min  0.3435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6900
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+22.2803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                2278
_reflns_number_total             2757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811768n.txt
_cod_data_source_block           bromom
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        14005(9)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7004759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.28986(2) 0.3333 0.0833 0.04953(18) Uani 1 2 d S . .
S1 S 0.40776(9) 0.48252(9) 0.06237(2) 0.0599(3) Uani 1 1 d . . .
S2 S 0.40091(9) 0.30231(9) 0.05542(2) 0.0622(4) Uani 1 1 d . . .
N1 N 0.5348(2) 0.4646(2) 0.03847(6) 0.0468(8) Uani 1 1 d . . .
N2 N 0.6667 0.3333 0.04026(11) 0.0483(15) Uani 1 3 d S . .
C1 C 0.4567(3) 0.4208(3) 0.05066(7) 0.0496(11) Uani 1 1 d . . .
C2 C 0.5787(3) 0.4118(3) 0.03037(7) 0.0477(10) Uani 1 1 d . . .
H2A H 0.6149 0.4421 0.0171 0.057 Uiso 1 1 calc R . .
H2B H 0.5299 0.3490 0.0262 0.057 Uiso 1 1 calc R . .
C3 C 0.6428(3) 0.4042(3) 0.04741(7) 0.0478(10) Uani 1 1 d . . .
H3A H 0.6998 0.4646 0.0490 0.057 Uiso 1 1 calc R . .
H3B H 0.6116 0.3867 0.0618 0.057 Uiso 1 1 calc R . .
C4 C 0.5831(4) 0.5679(3) 0.03488(8) 0.0575(12) Uani 1 1 d . . .
H4 H 0.5337 0.5847 0.0355 0.069 Uiso 1 1 calc R . .
C5 C 0.6471(5) 0.6183(4) 0.05353(13) 0.107(2) Uani 1 1 d . . .
H5A H 0.6176 0.5888 0.0674 0.161 Uiso 1 1 calc R . .
H5B H 0.6613 0.6825 0.0536 0.161 Uiso 1 1 calc R . .
H5C H 0.7042 0.6163 0.0518 0.161 Uiso 1 1 calc R . .
C6 C 0.6261(5) 0.5962(5) 0.01180(11) 0.095(2) Uani 1 1 d . . .
H6A H 0.6844 0.5959 0.0114 0.142 Uiso 1 1 calc R . .
H6B H 0.6374 0.6581 0.0084 0.142 Uiso 1 1 calc R . .
H6C H 0.5836 0.5523 0.0010 0.142 Uiso 1 1 calc R . .
C7 C 0.1726(3) 0.2608(3) 0.06085(8) 0.0540(11) Uani 1 1 d . . .
C8 C 0.1790(5) 0.2713(5) 0.03805(9) 0.0819(17) Uani 1 1 d . . .
H8 H 0.2359 0.3142 0.0315 0.098 Uiso 1 1 calc R . .
C9 C 0.1006(7) 0.2181(7) 0.02477(11) 0.115(3) Uani 1 1 d . . .
H9 H 0.1053 0.2260 0.0094 0.138 Uiso 1 1 calc R . .
C10 C 0.0165(7) 0.1541(6) 0.03411(17) 0.116(3) Uani 1 1 d . . .
H10 H -0.0354 0.1177 0.0251 0.139 Uiso 1 1 calc R . .
C11 C 0.0095(5) 0.1442(5) 0.05658(15) 0.100(2) Uani 1 1 d . . .
H11 H -0.0476 0.1011 0.0630 0.120 Uiso 1 1 calc R . .
C12 C 0.0863(4) 0.1973(4) 0.06999(10) 0.0697(14) Uani 1 1 d . . .
H12 H 0.0800 0.1905 0.0854 0.084 Uiso 1 1 calc R . .
C13 C 0.3333 0.6667 0.01610(15) 0.061(2) Uani 1 3 d S . .
H13 H 0.3333 0.6667 -0.0002 0.074 Uiso 1 3 calc SR . .
Br1 Br 0.25962(4) 0.53847(4) 0.025521(10) 0.0770(2) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
C7 Sn1 C7 103.8(2) 17_554 . ?
C7 Sn1 S1 105.09(14) 17_554 17_554 ?
C7 Sn1 S1 94.68(13) . 17_554 ?
C7 Sn1 S1 94.68(13) 17_554 . ?
C7 Sn1 S1 105.09(14) . . ?
S1 Sn1 S1 147.83(6) 17_554 . ?
C7 Sn1 S2 90.53(13) 17_554 17_554 ?
C7 Sn1 S2 159.85(12) . 17_554 ?
S1 Sn1 S2 67.61(4) 17_554 17_554 ?
S1 Sn1 S2 87.43(5) . 17_554 ?
C7 Sn1 S2 159.85(12) 17_554 . ?
C7 Sn1 S2 90.52(13) . . ?
S1 Sn1 S2 87.42(5) 17_554 . ?
S1 Sn1 S2 67.60(4) . . ?
S2 Sn1 S2 79.56(7) 17_554 . ?
C1 S1 Sn1 89.38(16) . . ?
C1 S2 Sn1 85.24(15) . . ?
C1 N1 C2 119.3(3) . . ?
C1 N1 C4 121.0(4) . . ?
C2 N1 C4 119.3(3) . . ?
C3 N2 C3 111.8(3) 3_665 2_655 ?
C3 N2 C3 111.8(3) 3_665 . ?
C3 N2 C3 111.8(3) 2_655 . ?
N1 C1 S2 122.0(3) . . ?
N1 C1 S1 120.8(3) . . ?
S2 C1 S1 117.3(3) . . ?
N1 C2 C3 113.2(4) . . ?
N2 C3 C2 109.9(4) . . ?
C5 C4 N1 110.8(4) . . ?
C5 C4 C6 115.3(5) . . ?
N1 C4 C6 112.5(4) . . ?
C8 C7 C12 118.2(5) . . ?
C8 C7 Sn1 124.1(4) . . ?
C12 C7 Sn1 117.6(4) . . ?
C7 C8 C9 120.2(7) . . ?
C10 C9 C8 120.7(7) . . ?
C11 C10 C9 119.4(7) . . ?
C10 C11 C12 120.6(7) . . ?
C11 C12 C7 120.9(6) . . ?
Br1 C13 Br1 111.7(2) 3_565 . ?
Br1 C13 Br1 111.7(2) 3_565 2_665 ?
Br1 C13 Br1 111.7(2) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C7 2.156(5) 17_554 ?
Sn1 C7 2.156(5) . ?
Sn1 S1 2.5667(14) 17_554 ?
Sn1 S1 2.5667(14) . ?
Sn1 S2 2.7047(14) 17_554 ?
Sn1 S2 2.7047(14) . ?
S1 C1 1.727(4) . ?
S2 C1 1.710(5) . ?
N1 C1 1.332(5) . ?
N1 C2 1.462(5) . ?
N1 C4 1.486(6) . ?
N2 C3 1.465(5) 3_665 ?
N2 C3 1.465(5) 2_655 ?
N2 C3 1.465(5) . ?
C2 C3 1.516(6) . ?
C4 C5 1.473(8) . ?
C4 C6 1.517(7) . ?
C7 C8 1.375(7) . ?
C7 C12 1.386(7) . ?
C8 C9 1.389(10) . ?
C9 C10 1.370(11) . ?
C10 C11 1.355(11) . ?
C11 C12 1.377(8) . ?
C13 Br1 1.915(3) 3_565 ?
C13 Br1 1.915(3) . ?
C13 Br1 1.915(3) 2_665 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Sn1 S1 C1 165.9(2) 17_554 . . . ?
C7 Sn1 S1 C1 -88.4(2) . . . . ?
S1 Sn1 S1 C1 37.52(15) 17_554 . . . ?
S2 Sn1 S1 C1 75.55(16) 17_554 . . . ?
S2 Sn1 S1 C1 -4.21(16) . . . . ?
C7 Sn1 S2 C1 -25.6(4) 17_554 . . . ?
C7 Sn1 S2 C1 110.4(2) . . . . ?
S1 Sn1 S2 C1 -154.95(16) 17_554 . . . ?
S1 Sn1 S2 C1 4.27(16) . . . . ?
S2 Sn1 S2 C1 -87.26(16) 17_554 . . . ?
C2 N1 C1 S2 -5.0(6) . . . . ?
C4 N1 C1 S2 -178.9(3) . . . . ?
C2 N1 C1 S1 174.9(3) . . . . ?
C4 N1 C1 S1 1.0(6) . . . . ?
Sn1 S2 C1 N1 173.3(4) . . . . ?
Sn1 S2 C1 S1 -6.6(2) . . . . ?
Sn1 S1 C1 N1 -173.0(4) . . . . ?
Sn1 S1 C1 S2 6.9(3) . . . . ?
C1 N1 C2 C3 -83.8(5) . . . . ?
C4 N1 C2 C3 90.2(5) . . . . ?
C3 N2 C3 C2 147.5(4) 3_665 . . . ?
C3 N2 C3 C2 -86.2(6) 2_655 . . . ?
N1 C2 C3 N2 167.0(3) . . . . ?
C1 N1 C4 C5 84.9(6) . . . . ?
C2 N1 C4 C5 -89.0(6) . . . . ?
C1 N1 C4 C6 -144.4(5) . . . . ?
C2 N1 C4 C6 41.7(6) . . . . ?
C7 Sn1 C7 C8 123.5(5) 17_554 . . . ?
S1 Sn1 C7 C8 -129.7(4) 17_554 . . . ?
S1 Sn1 C7 C8 24.7(4) . . . . ?
S2 Sn1 C7 C8 -102.2(5) 17_554 . . . ?
S2 Sn1 C7 C8 -42.3(4) . . . . ?
C7 Sn1 C7 C12 -58.8(4) 17_554 . . . ?
S1 Sn1 C7 C12 48.0(4) 17_554 . . . ?
S1 Sn1 C7 C12 -157.6(4) . . . . ?
S2 Sn1 C7 C12 75.5(6) 17_554 . . . ?
S2 Sn1 C7 C12 135.5(4) . . . . ?
C12 C7 C8 C9 -1.0(8) . . . . ?
Sn1 C7 C8 C9 176.7(5) . . . . ?
C7 C8 C9 C10 -0.6(11) . . . . ?
C8 C9 C10 C11 1.3(12) . . . . ?
C9 C10 C11 C12 -0.4(12) . . . . ?
C10 C11 C12 C7 -1.2(10) . . . . ?
C8 C7 C12 C11 1.9(8) . . . . ?
Sn1 C7 C12 C11 -176.0(5) . . . . ?
