#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:54:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178587 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/98/4069887.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_4069887
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Singh, Puja'
_publ_section_title
;
 A Pentahydrated Diorganotin Cation. Cocrystallization of
 [{n-Bu2Sn(H2O)5}][CF3SO3]2and [{n-Bu2Sn(BPDO-II)2(H2O)2}][CF3SO3]2
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4974
_journal_paper_doi               10.1021/om9004803
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C20 H30 F6 N2 O10 S2 Sn'
_chemical_formula_weight         755.27
_chemical_name_common            'organotin sulfonate'
_chemical_name_systematic
;
 ?
;
_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                103.273(5)
_cell_angle_beta                 95.276(5)
_cell_angle_gamma                98.804(5)
_cell_formula_units_Z            2
_cell_length_a                   9.814(5)
_cell_length_b                   10.619(5)
_cell_length_c                   15.246(5)
_cell_measurement_reflns_used    2829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.37
_cell_volume                     1514.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0479
_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)+(0.0894P)²+0.7175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4018
_reflns_number_total             5254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004803_si_001.cif
_cod_data_source_block           3aprbm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069887
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
Sn2 Sn 1.0000 1.0000 1.0000 0.04487(18) Uani 1 2 d S
Sn1 Sn 0.5000 0.0000 0.5000 0.04968(18) Uani 1 2 d S
C11 C 0.7029(5) 0.3272(5) 0.8377(3) 0.0454(11) Uani 1 1 d .
C10 C 0.7684(5) 0.2242(5) 0.8000(3) 0.0528(12) Uani 1 1 d .
H10 H 0.8629 0.2289 0.8166 0.063 Uiso 1 1 calc R
N2 N 0.9320(4) 0.6941(4) 0.9942(3) 0.0492(10) Uani 1 1 d .
O2 O 1.0033(4) 0.8125(3) 1.0427(2) 0.0588(9) Uani 1 1 d .
C1 C 0.5225(7) 0.2105(6) 0.5215(5) 0.0781(18) Uani 1 1 d .
H1A H 0.4778 0.2290 0.4676 0.094 Uiso 1 1 calc R
H1B H 0.4725 0.2430 0.5715 0.094 Uiso 1 1 calc R
O1 O 0.4893(4) 0.0041(4) 0.6466(2) 0.0624(10) Uani 1 1 d .
N1 N 0.5579(4) 0.1081(4) 0.7126(3) 0.0502(10) Uani 1 1 d .
C17 C 0.7323(5) 0.5317(5) 0.9650(3) 0.0510(12) Uani 1 1 d .
H17 H 0.6440 0.5028 0.9783 0.061 Uiso 1 1 calc R
C12 C 0.5592(5) 0.3137(5) 0.8135(4) 0.0576(13) Uani 1 1 d .
H12 H 0.5125 0.3798 0.8397 0.069 Uiso 1 1 calc R
O3 O 0.7334(4) -0.0013(5) 0.5203(3) 0.0728(12) Uani 1 1 d DU
C5 C 0.9333(6) 0.9054(6) 0.8615(4) 0.0610(14) Uani 1 1 d .
H5A H 0.8865 0.8170 0.8589 0.073 Uiso 1 1 calc R
H5B H 0.8637 0.9508 0.8399 0.073 Uiso 1 1 calc R
C6 C 1.0319(8) 0.8940(8) 0.7972(5) 0.090(2) Uani 1 1 d .
H6A H 1.0943 0.8382 0.8136 0.108 Uiso 1 1 calc R
H6B H 1.0872 0.9806 0.8046 0.108 Uiso 1 1 calc R
O4 O 1.2271(5) 1.0017(6) 0.9854(4) 0.0777(14) Uani 1 1 d .
C15 C 0.9189(5) 0.4976(5) 0.8809(4) 0.0512(12) Uani 1 1 d .
H15 H 0.9593 0.4456 0.8365 0.061 Uiso 1 1 calc R
C16 C 0.7872(5) 0.4540(5) 0.8970(3) 0.0477(11) Uani 1 1 d .
C14 C 0.9924(5) 0.6190(5) 0.9304(4) 0.0541(12) Uani 1 1 d .
H14 H 1.0821 0.6485 0.9199 0.065 Uiso 1 1 calc R
C7 C 0.9772(9) 0.8413(10) 0.6990(5) 0.114(3) Uani 1 1 d .
H7A H 0.9129 0.7596 0.6920 0.137 Uiso 1 1 calc R
H7B H 0.9248 0.9031 0.6801 0.137 Uiso 1 1 calc R
C13 C 0.4869(5) 0.2038(6) 0.7514(4) 0.0601(14) Uani 1 1 d .
H13 H 0.3913 0.1942 0.7357 0.072 Uiso 1 1 calc R
C9 C 0.6918(5) 0.1142(5) 0.7374(3) 0.0531(12) Uani 1 1 d .
H9 H 0.7349 0.0446 0.7127 0.064 Uiso 1 1 calc R
C2 C 0.6692(9) 0.2870(8) 0.5420(7) 0.112(3) Uani 1 1 d .
H2A H 0.7219 0.2536 0.4938 0.135 Uiso 1 1 calc R
H2B H 0.7134 0.2750 0.5983 0.135 Uiso 1 1 calc R
C18 C 0.8072(5) 0.6524(5) 1.0137(4) 0.0537(12) Uani 1 1 d .
H18 H 0.7700 0.7041 1.0601 0.064 Uiso 1 1 calc R
C8 C 1.0804(14) 0.8170(12) 0.6385(6) 0.168(5) Uani 1 1 d .
H8A H 1.1512 0.8940 0.6497 0.252 Uiso 1 1 calc R
H8B H 1.0370 0.7963 0.5766 0.252 Uiso 1 1 calc R
H8C H 1.1216 0.7445 0.6489 0.252 Uiso 1 1 calc R
S1 S 0.56074(14) 0.27006(14) 0.08466(12) 0.0651(4) Uani 1 1 d .
S2 S 0.90762(15) 0.76732(17) 0.33633(11) 0.0683(4) Uani 1 1 d .
O8 O 0.8842(7) 0.7406(6) 0.2397(4) 0.0997(17) Uani 1 1 d .
O6 O 0.6915(4) 0.2346(5) 0.0642(4) 0.0925(16) Uani 1 1 d .
O9 O 1.0453(4) 0.8166(6) 0.3758(4) 0.0989(16) Uani 1 1 d .
O5 O 0.4441(5) 0.2016(5) 0.0183(4) 0.0933(14) Uani 1 1 d .
O7 O 0.5656(6) 0.4078(5) 0.1127(5) 0.0999(18) Uani 1 1 d .
O10 O 0.8094(6) 0.8312(7) 0.3807(4) 0.139(3) Uani 1 1 d .
F3 F 0.6223(7) 0.2634(7) 0.2528(4) 0.141(2) Uani 1 1 d .
F1 F 0.5270(7) 0.0787(6) 0.1626(4) 0.153(2) Uani 1 1 d .
F2 F 0.4098(6) 0.2245(8) 0.2089(4) 0.176(3) Uani 1 1 d .
F4 F 0.7377(9) 0.5545(7) 0.3299(6) 0.211(4) Uani 1 1 d .
F6 F 0.8991(10) 0.6016(8) 0.4382(5) 0.202(4) Uani 1 1 d .
F5 F 0.9355(11) 0.5240(7) 0.3070(6) 0.221(4) Uani 1 1 d .
C19 C 0.5336(10) 0.2071(9) 0.1822(6) 0.102(3) Uani 1 1 d .
C20 C 0.8772(13) 0.6006(11) 0.3565(7) 0.124(4) Uani 1 1 d .
C3 C 0.6708(12) 0.4367(11) 0.5507(8) 0.135(3) Uiso 1 1 d .
H3A H 0.7634 0.4775 0.5439 0.162 Uiso 1 1 calc R
H3B H 0.6071 0.4461 0.5010 0.162 Uiso 1 1 calc R
C4 C 0.6362(14) 0.5017(14) 0.6289(10) 0.175(5) Uiso 1 1 d .
H4A H 0.5563 0.4507 0.6440 0.262 Uiso 1 1 calc R
H4B H 0.6147 0.5847 0.6226 0.262 Uiso 1 1 calc R
H4C H 0.7126 0.5164 0.6763 0.262 Uiso 1 1 calc R
H104 H 1.254(7) 0.935(7) 0.966(4) 0.07(2) Uiso 1 1 d .
H103 H 1.292(6) 1.060(6) 0.995(4) 0.051(16) Uiso 1 1 d .
H102 H 0.772(6) -0.054(5) 0.491(4) 0.068(17) Uiso 1 1 d DU
H101 H 0.760(8) 0.074(3) 0.545(5) 0.11(2) Uiso 1 1 d DU
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C5 Sn2 C5 179.999(2) . 2_777
C5 Sn2 O2 94.36(19) . .
C5 Sn2 O2 85.64(19) 2_777 .
C5 Sn2 O2 85.64(19) . 2_777
C5 Sn2 O2 94.36(19) 2_777 2_777
O2 Sn2 O2 179.999(1) . 2_777
C5 Sn2 O4 93.4(2) . .
C5 Sn2 O4 86.6(2) 2_777 .
O2 Sn2 O4 86.23(18) . .
O2 Sn2 O4 93.77(19) 2_777 .
C5 Sn2 O4 86.6(2) . 2_777
C5 Sn2 O4 93.4(2) 2_777 2_777
O2 Sn2 O4 93.77(19) . 2_777
O2 Sn2 O4 86.23(18) 2_777 2_777
O4 Sn2 O4 179.999(1) . 2_777
C1 Sn1 C1 180.0(4) 2_656 .
C1 Sn1 O1 94.2(2) 2_656 2_656
C1 Sn1 O1 85.8(2) . 2_656
C1 Sn1 O1 85.8(2) 2_656 .
C1 Sn1 O1 94.2(2) . .
O1 Sn1 O1 179.998(1) 2_656 .
C1 Sn1 O3 95.1(2) 2_656 2_656
C1 Sn1 O3 84.9(2) . 2_656
O1 Sn1 O3 90.32(16) 2_656 2_656
O1 Sn1 O3 89.68(16) . 2_656
C1 Sn1 O3 84.9(2) 2_656 .
C1 Sn1 O3 95.1(2) . .
O1 Sn1 O3 89.68(16) 2_656 .
O1 Sn1 O3 90.32(16) . .
O3 Sn1 O3 179.998(1) 2_656 .
C10 C11 C12 118.3(4) . .
C10 C11 C16 120.3(4) . .
C12 C11 C16 121.2(4) . .
C9 C10 C11 119.6(5) . .
C18 N2 C14 121.8(4) . .
C18 N2 O2 118.6(4) . .
C14 N2 O2 119.4(4) . .
N2 O2 Sn2 123.9(3) . .
C2 C1 Sn1 116.4(5) . .
N1 O1 Sn1 120.6(3) . .
C9 N1 O1 118.5(4) . .
C9 N1 C13 122.3(4) . .
O1 N1 C13 119.2(4) . .
C16 C17 C18 120.5(5) . .
C13 C12 C11 120.5(5) . .
C6 C5 Sn2 120.4(4) . .
C5 C6 C7 118.0(7) . .
C16 C15 C14 120.3(5) . .
C15 C16 C17 118.3(5) . .
C15 C16 C11 120.1(4) . .
C17 C16 C11 121.4(5) . .
N2 C14 C15 119.2(5) . .
C8 C7 C6 115.8(8) . .
C12 C13 N1 118.9(5) . .
N1 C9 C10 120.3(5) . .
C1 C2 C3 111.1(8) . .
N2 C18 C17 119.7(4) . .
O7 S1 O6 113.6(3) . .
O7 S1 O5 114.0(3) . .
O6 S1 O5 114.6(3) . .
O7 S1 C19 106.4(4) . .
O6 S1 C19 102.2(4) . .
O5 S1 C19 104.3(4) . .
O9 S2 O10 114.5(4) . .
O9 S2 O8 115.5(4) . .
O10 S2 O8 114.6(4) . .
O9 S2 C20 102.7(5) . .
O10 S2 C20 104.8(5) . .
O8 S2 C20 102.5(4) . .
F3 C19 F1 110.7(8) . .
F3 C19 F2 104.7(8) . .
F1 C19 F2 104.3(8) . .
F3 C19 S1 114.5(7) . .
F1 C19 S1 110.9(7) . .
F2 C19 S1 111.1(7) . .
F5 C20 F6 113.9(13) . .
F5 C20 F4 105.2(10) . .
F6 C20 F4 106.4(9) . .
F5 C20 S2 112.5(7) . .
F6 C20 S2 112.8(8) . .
F4 C20 S2 105.0(9) . .
C4 C3 C2 114.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn2 C5 2.114(5) .
Sn2 C5 2.114(5) 2_777
Sn2 O2 2.237(4) .
Sn2 O2 2.237(4) 2_777
Sn2 O4 2.258(5) .
Sn2 O4 2.258(5) 2_777
Sn1 C1 2.156(7) 2_656
Sn1 C1 2.156(7) .
Sn1 O1 2.237(4) 2_656
Sn1 O1 2.237(4) .
Sn1 O3 2.285(4) 2_656
Sn1 O3 2.285(4) .
C11 C10 1.391(7) .
C11 C12 1.402(7) .
C11 C16 1.509(7) .
C10 C9 1.388(7) .
N2 C18 1.321(7) .
N2 C14 1.351(6) .
N2 O2 1.351(5) .
C1 C2 1.507(10) .
O1 N1 1.350(5) .
N1 C9 1.321(6) .
N1 C13 1.373(7) .
C17 C16 1.376(7) .
C17 C18 1.382(7) .
C12 C13 1.370(7) .
C5 C6 1.437(9) .
C6 C7 1.489(10) .
C15 C16 1.369(7) .
C15 C14 1.385(7) .
C7 C8 1.445(12) .
C2 C3 1.562(13) .
S1 O7 1.418(5) .
S1 O6 1.433(4) .
S1 O5 1.434(5) .
S1 C19 1.790(9) .
S2 O9 1.396(5) .
S2 O10 1.399(5) .
S2 O8 1.424(6) .
S2 C20 1.850(12) .
F3 C19 1.283(10) .
F1 C19 1.317(10) .
F2 C19 1.342(11) .
F4 C20 1.371(13) .
F6 C20 1.242(12) .
F5 C20 1.224(12) .
C3 C4 1.335(14) .
