#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:56:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179547 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/16/4501628.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_4501628
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_moiety         'C28 H38 N4 O6 Sn, C10 H6 O6 S2'
_chemical_formula_sum            'C38 H44 N4 O12 S2 Sn'
_chemical_formula_weight         931.58
_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                91.602(5)
_cell_angle_beta                 99.890(5)
_cell_angle_gamma                107.579(5)
_cell_formula_units_Z            1
_cell_length_a                   7.586(5)
_cell_length_b                   9.937(5)
_cell_length_c                   13.658(5)
_cell_measurement_reflns_used    3330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.53
_cell_volume                     963.4(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5427
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0342
_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)+(0.0535P)²+1.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3457
_reflns_number_total             3700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100179q_si_003.cif
_cod_data_source_block           10octcm
_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               4501628
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 1.0000 1.0000 1.0000 0.01361(12) Uani 1 2 d S
S1 S 0.84877(10) 0.55957(8) 0.70987(6) 0.01122(17) Uani 1 1 d .
O1 O 0.7507(3) 1.0841(2) 0.97425(16) 0.0167(5) Uani 1 1 d .
O2 O 0.0459(4) 0.9614(3) 0.29943(17) 0.0211(5) Uani 1 1 d .
O3 O 0.8856(3) 0.4258(2) 0.69695(17) 0.0151(5) Uani 1 1 d .
O4 O 0.8287(3) 0.5921(2) 0.81165(17) 0.0172(5) Uani 1 1 d .
O5 O 0.9813(3) 0.6775(2) 0.67325(17) 0.0152(5) Uani 1 1 d .
O6 O 1.1023(4) 1.1265(3) 1.14857(18) 0.0198(5) Uani 1 1 d D
N1 N 0.6433(4) 1.0678(3) 0.88239(19) 0.0145(6) Uani 1 1 d .
N2 N 0.1348(4) 0.9784(3) 0.39247(19) 0.0157(6) Uani 1 1 d .
C1 C 0.8433(5) 0.8336(3) 1.0747(2) 0.0177(7) Uani 1 1 d .
H1A H 0.9059 0.8454 1.1440 0.021 Uiso 1 1 calc R
H1B H 0.7203 0.8449 1.0735 0.021 Uiso 1 1 calc R
C2 C 0.8138(5) 0.6814(3) 1.0342(2) 0.0166(7) Uani 1 1 d .
H2A H 0.9324 0.6727 1.0221 0.020 Uiso 1 1 calc R
H2B H 0.7252 0.6595 0.9713 0.020 Uiso 1 1 calc R
C3 C 0.7386(5) 0.5762(3) 1.1086(3) 0.0189(7) Uani 1 1 d .
H3A H 0.8219 0.6043 1.1731 0.023 Uiso 1 1 calc R
H3B H 0.6155 0.5803 1.1163 0.023 Uiso 1 1 calc R
C4 C 0.7226(5) 0.4237(4) 1.0761(3) 0.0244(8) Uani 1 1 d .
H4A H 0.6303 0.3917 1.0159 0.037 Uiso 1 1 calc R
H4B H 0.6852 0.3637 1.1277 0.037 Uiso 1 1 calc R
H4C H 0.8424 0.4199 1.0645 0.037 Uiso 1 1 calc R
C5 C 0.4991(5) 0.9467(3) 0.8537(2) 0.0164(7) Uani 1 1 d .
H5 H 0.4730 0.8772 0.8980 0.020 Uiso 1 1 calc R
C6 C 0.3913(5) 0.9258(3) 0.7600(2) 0.0167(7) Uani 1 1 d .
H6 H 0.2941 0.8414 0.7405 0.020 Uiso 1 1 calc R
C7 C 0.4273(4) 1.0316(3) 0.6932(2) 0.0143(6) Uani 1 1 d .
C8 C 0.3202(4) 1.0117(3) 0.5897(2) 0.0136(6) Uani 1 1 d .
C9 C 0.2507(5) 0.8787(3) 0.5363(2) 0.0159(7) Uani 1 1 d .
H9 H 0.2657 0.7996 0.5671 0.019 Uiso 1 1 calc R
C10 C 0.1595(5) 0.8640(3) 0.4378(2) 0.0167(7) Uani 1 1 d .
H10 H 0.1151 0.7752 0.4026 0.020 Uiso 1 1 calc R
C11 C 0.1976(5) 1.1080(4) 0.4428(2) 0.0173(7) Uani 1 1 d .
H11 H 0.1777 1.1854 0.4114 0.021 Uiso 1 1 calc R
C12 C 0.2912(4) 1.1261(3) 0.5406(2) 0.0155(6) Uani 1 1 d .
H12 H 0.3355 1.2160 0.5741 0.019 Uiso 1 1 calc R
C13 C 0.5724(4) 1.1562(3) 0.7277(2) 0.0162(7) Uani 1 1 d .
H13 H 0.5979 1.2294 0.6861 0.019 Uiso 1 1 calc R
C14 C 0.6786(5) 1.1735(4) 0.8218(2) 0.0170(7) Uani 1 1 d .
H14 H 0.7747 1.2578 0.8437 0.020 Uiso 1 1 calc R
C15 C 0.5926(4) 0.5103(3) 0.5278(2) 0.0128(6) Uani 1 1 d .
C16 C 0.6227(4) 0.5364(3) 0.6340(2) 0.0129(6) Uani 1 1 d .
C17 C 0.4801(5) 0.5413(3) 0.6807(2) 0.0155(6) Uani 1 1 d .
H17 H 0.5034 0.5592 0.7497 0.019 Uiso 1 1 calc R
C18 C 0.2963(5) 0.5194(4) 0.6253(2) 0.0161(7) Uani 1 1 d .
H18 H 0.1991 0.5215 0.6580 0.019 Uiso 1 1 calc R
C19 C 0.2621(4) 0.4951(3) 0.5236(2) 0.0157(7) Uani 1 1 d .
H19 H 0.1415 0.4819 0.4876 0.019 Uiso 1 1 calc R
H6A H 1.112(7) 1.211(5) 1.157(3) 0.037(13) Uiso 1 1 d .
H6B H 1.120(11) 1.088(7) 1.199(3) 0.11(3) Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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 180.0(3) 2_777 .
C1 Sn1 O6 92.94(12) 2_777 .
C1 Sn1 O6 87.06(12) . .
C1 Sn1 O6 87.05(11) 2_777 2_777
C1 Sn1 O6 92.94(12) . 2_777
O6 Sn1 O6 179.999(1) . 2_777
C1 Sn1 O1 89.01(12) 2_777 2_777
C1 Sn1 O1 90.99(12) . 2_777
O6 Sn1 O1 90.69(9) . 2_777
O6 Sn1 O1 89.31(9) 2_777 2_777
C1 Sn1 O1 90.99(12) 2_777 .
C1 Sn1 O1 89.01(12) . .
O6 Sn1 O1 89.31(9) . .
O6 Sn1 O1 90.69(9) 2_777 .
O1 Sn1 O1 180.000(2) 2_777 .
O3 S1 O5 113.45(14) . .
O3 S1 O4 112.86(14) . .
O5 S1 O4 112.26(14) . .
O3 S1 C16 105.65(14) . .
O5 S1 C16 106.38(14) . .
O4 S1 C16 105.43(14) . .
N1 O1 Sn1 120.03(18) . .
C14 N1 O1 119.6(3) . .
C14 N1 C5 121.1(3) . .
O1 N1 C5 119.3(3) . .
O2 N2 C11 120.2(3) . .
O2 N2 C10 119.2(3) . .
C11 N2 C10 120.6(3) . .
C2 C1 Sn1 117.3(2) . .
C1 C2 C3 110.6(3) . .
C4 C3 C2 112.9(3) . .
N1 C5 C6 120.5(3) . .
C5 C6 C7 120.1(3) . .
C13 C7 C6 117.0(3) . .
C13 C7 C8 120.7(3) . .
C6 C7 C8 122.2(3) . .
C12 C8 C9 117.4(3) . .
C12 C8 C7 121.1(3) . .
C9 C8 C7 121.5(3) . .
C10 C9 C8 120.4(3) . .
N2 C10 C9 120.3(3) . .
N2 C11 C12 120.3(3) . .
C11 C12 C8 121.0(3) . .
C14 C13 C7 121.4(3) . .
N1 C14 C13 119.7(3) . .
C19 C15 C15 119.3(4) 2_666 2_666
C19 C15 C16 122.9(3) 2_666 .
C15 C15 C16 117.9(3) 2_666 .
C17 C16 C15 121.3(3) . .
C17 C16 S1 117.8(2) . .
C15 C16 S1 121.0(2) . .
C16 C17 C18 120.6(3) . .
C19 C18 C17 119.9(3) . .
C18 C19 C15 121.1(3) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.124(3) 2_777
Sn1 C1 2.124(3) .
Sn1 O6 2.242(3) .
Sn1 O6 2.242(3) 2_777
Sn1 O1 2.267(3) 2_777
Sn1 O1 2.267(3) .
S1 O3 1.450(2) .
S1 O5 1.459(2) .
S1 O4 1.462(2) .
S1 C16 1.790(3) .
O1 N1 1.350(3) .
O2 N2 1.313(3) .
N1 C14 1.347(4) .
N1 C5 1.352(4) .
N2 C11 1.352(4) .
N2 C10 1.356(4) .
C1 C2 1.532(5) .
C2 C3 1.533(4) .
C3 C4 1.531(5) .
C5 C6 1.368(5) .
C6 C7 1.407(4) .
C7 C13 1.390(5) .
C7 C8 1.480(4) .
C8 C12 1.390(4) .
C8 C9 1.396(5) .
C9 C10 1.385(5) .
C11 C12 1.379(4) .
C13 C14 1.371(5) .
C15 C19 1.417(5) 2_666
C15 C15 1.430(6) 2_666
C15 C16 1.433(4) .
C16 C17 1.359(4) .
C17 C18 1.418(5) .
C18 C19 1.370(5) .
C19 C15 1.417(5) 2_666
