#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:56:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179547 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/16/4501629.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_4501629
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Singh, Puja'
_publ_section_title
;
 In Situ Generated Hydrated Diorganotin Cations as Synthons for
 Hydrogen-Bonded and Coordination-Driven 1D-, 2D-, and 3D-Assemblies
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3077
_journal_paper_doi               10.1021/cg100179q
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C28 H32 N2 O8 S2 Sn'
_chemical_formula_weight         707.37
_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                106.101(2)
_cell_angle_beta                 106.472(2)
_cell_angle_gamma                106.237(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9839(9)
_cell_length_b                   9.9867(12)
_cell_length_c                   10.9059(13)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.30
_cell_volume                     738.12(15)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block like'
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0435
_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)+(0.0919P)²+1.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                2393
_reflns_number_total             2530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100179q_si_004.cif
_cod_data_source_block           14augbm
_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               4501629
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 1.0000 1.0000 0.0148(2) Uani 1 2 d S . .
S1 S 0.06866(15) 0.80975(12) 1.22121(11) 0.0141(3) Uani 1 1 d . . .
O1 O 0.2042(5) 0.9117(4) 0.9405(3) 0.0197(7) Uani 1 1 d . . .
O2 O 0.0607(5) 0.9440(4) 1.1897(3) 0.0178(7) Uani 1 1 d . . .
O3 O -0.0367(5) 0.7850(4) 1.3067(3) 0.0184(7) Uani 1 1 d . . .
O4 O 0.0198(5) 0.6776(4) 1.0989(3) 0.0197(7) Uani 1 1 d . . .
N1 N 0.1472(6) 0.7983(4) 0.8190(4) 0.0189(9) Uani 1 1 d . . .
C1 C -0.2338(8) 0.7886(5) 0.8750(6) 0.0265(12) Uani 1 1 d . . .
C5 C 0.0987(8) 0.6545(6) 0.8134(5) 0.0273(12) Uani 1 1 d . . .
H5 H 0.1047 0.6352 0.8929 0.033 Uiso 1 1 calc R . .
C6 C 0.0401(8) 0.5365(6) 0.6869(5) 0.0250(11) Uani 1 1 d . . .
H6 H 0.0056 0.4378 0.6825 0.030 Uiso 1 1 calc R . .
C7 C 0.0317(7) 0.5624(5) 0.5665(5) 0.0173(10) Uani 1 1 d . . .
C8 C 0.0851(7) 0.7138(6) 0.5795(5) 0.0214(10) Uani 1 1 d . . .
H8 H 0.0807 0.7366 0.5018 0.026 Uiso 1 1 calc R . .
C9 C 0.1443(7) 0.8298(5) 0.7070(5) 0.0207(10) Uani 1 1 d . . .
H9 H 0.1820 0.9297 0.7147 0.025 Uiso 1 1 calc R . .
C11 C 0.3118(6) 0.8632(5) 1.3259(5) 0.0153(9) Uani 1 1 d . . .
C12 C 0.4066(7) 0.7819(5) 1.2761(5) 0.0187(10) Uani 1 1 d . . .
H12 H 0.3437 0.7030 1.1893 0.022 Uiso 1 1 calc R . .
C13 C 0.5965(7) 0.8148(6) 1.3531(5) 0.0211(10) Uani 1 1 d . . .
H13 H 0.6594 0.7596 1.3163 0.025 Uiso 1 1 calc R . .
C14 C 0.6896(7) 0.9279(6) 1.4825(5) 0.0181(10) Uani 1 1 d . . .
H14 H 0.8151 0.9478 1.5337 0.022 Uiso 1 1 calc R . .
C15 C 0.5968(7) 1.0157(5) 1.5399(5) 0.0165(9) Uani 1 1 d . . .
C2 C -0.3307(15) 0.7374(12) 0.7279(11) 0.021(2) Uiso 0.48 1 d P A 1
C3 C -0.4645(15) 0.5674(12) 0.6575(12) 0.031(2) Uiso 0.52 1 d P A 1
C2A C -0.4156(14) 0.7723(11) 0.8653(11) 0.026(2) Uiso 0.52 1 d P A 2
C3A C -0.4449(15) 0.7380(12) 0.9891(11) 0.022(2) Uiso 0.48 1 d P A 2
C4 C -0.5000 0.5000 0.5000 0.037(12) Uiso 0.26 2 d SP . 1
C4A C -0.4825(17) 0.5711(14) 0.9703(13) 0.037(3) Uiso 0.50 1 d P . 2
C4B C -0.555(3) 0.5109(18) 0.5023(17) 0.031(4) Uiso 0.37 1 d P . 3
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'
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
C1 Sn1 C1 180.000(1) 2_577 .
C1 Sn1 O1 92.68(18) 2_577 2_577
C1 Sn1 O1 87.32(18) . 2_577
C1 Sn1 O1 87.32(18) 2_577 .
C1 Sn1 O1 92.68(18) . .
O1 Sn1 O1 179.999(3) 2_577 .
C1 Sn1 O2 86.81(17) 2_577 .
C1 Sn1 O2 93.19(17) . .
O1 Sn1 O2 88.33(12) 2_577 .
O1 Sn1 O2 91.67(12) . .
C1 Sn1 O2 93.19(17) 2_577 2_577
C1 Sn1 O2 86.81(17) . 2_577
O1 Sn1 O2 91.67(12) 2_577 2_577
O1 Sn1 O2 88.33(12) . 2_577
O2 Sn1 O2 179.999(1) . 2_577
O3 S1 O4 115.1(2) . .
O3 S1 O2 109.7(2) . .
O4 S1 O2 113.28(19) . .
O3 S1 C11 106.7(2) . .
O4 S1 C11 106.5(2) . .
O2 S1 C11 104.9(2) . .
N1 O1 Sn1 120.8(3) . .
S1 O2 Sn1 136.45(19) . .
O1 N1 C9 119.2(4) . .
O1 N1 C5 118.9(4) . .
C9 N1 C5 121.9(4) . .
C2A C1 C2 79.5(7) . .
C2A C1 Sn1 120.8(5) . .
C2 C1 Sn1 123.9(5) . .
N1 C5 C6 118.9(5) . .
C5 C6 C7 121.7(5) . .
C6 C7 C8 116.5(4) . .
C6 C7 C7 121.4(6) . 2_566
C8 C7 C7 122.1(5) . 2_566
C9 C8 C7 120.7(4) . .
N1 C9 C8 120.2(4) . .
C12 C11 C15 120.9(4) . 2_678
C12 C11 S1 117.8(4) . .
C15 C11 S1 121.2(3) 2_678 .
C11 C12 C13 121.3(4) . .
C14 C13 C12 120.1(4) . .
C13 C14 C15 120.9(5) . .
C14 C15 C11 123.2(4) . 2_678
C14 C15 C15 119.2(5) . 2_678
C11 C15 C15 117.6(5) 2_678 2_678
C1 C2 C3 113.5(8) . .
C2 C3 C4 111.5(8) . .
C1 C2A C3A 109.1(8) . .
C2A C3A C4A 112.9(9) . .
C3 C4 C3 179.999(3) . 2_466
C3A C4A C4A 151.6(14) . 2_467
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.135(5) 2_577
Sn1 C1 2.135(5) .
Sn1 O1 2.223(3) 2_577
Sn1 O1 2.223(3) .
Sn1 O2 2.247(3) .
Sn1 O2 2.247(3) 2_577
S1 O3 1.447(3) .
S1 O4 1.454(3) .
S1 O2 1.487(3) .
S1 C11 1.784(5) .
O1 N1 1.335(5) .
N1 C9 1.338(6) .
N1 C5 1.358(7) .
C1 C2A 1.384(12) .
C1 C2 1.434(12) .
C5 C6 1.391(7) .
C6 C7 1.395(7) .
C7 C8 1.405(7) .
C7 C7 1.463(9) 2_566
C8 C9 1.388(7) .
C11 C12 1.363(7) .
C11 C15 1.434(7) 2_678
C12 C13 1.399(7) .
C13 C14 1.368(7) .
C14 C15 1.425(7) .
C15 C11 1.434(7) 2_678
C15 C15 1.434(10) 2_678
C2 C3 1.553(15) .
C3 C4 1.568(12) .
C2A C3A 1.545(15) .
C3A C4A 1.550(16) .
C4 C3 1.568(12) 2_466
C4A C4A 1.71(2) 2_467
C4B C4B 0.97(5) 2_466
