#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:56:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179547 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/16/4501632.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_4501632
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            'C44 H62 N4 O15 S2 Sn'
_chemical_formula_weight         1069.79
_chemical_name_common            'organotin sulfonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.187(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   22.765(5)
_cell_length_b                   13.306(5)
_cell_length_c                   17.780(5)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.46
_cell_volume                     5022(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16250
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0532
_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)+(0.0666P)²+6.8664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                4027
_reflns_number_total             6179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100179q_si_007.cif
_cod_data_source_block           11marb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C2/c  '
_cod_database_code               4501632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.24571(3) 0.7500 0.04356(15) Uani 1 2 d S . .
S1 S 1.09879(7) 0.84322(10) 0.94798(8) 0.0691(4) Uani 1 1 d . . .
O1 O -0.02901(14) 0.3643(3) 0.81734(18) 0.0631(9) Uani 1 1 d . . .
O2 O 0.01774(14) 0.1283(2) 0.67284(17) 0.0603(8) Uani 1 1 d . . .
O3 O 1.0613(2) 0.8330(3) 0.8630(2) 0.0884(12) Uani 1 1 d . . .
O4 O 1.16438(19) 0.8607(3) 0.9616(2) 0.0903(12) Uani 1 1 d . . .
O5 O 1.0894(2) 0.7623(2) 0.9968(3) 0.0834(12) Uani 1 1 d . . .
O6 O 0.0000 0.6927(6) 0.7500 0.185(5) Uani 1 2 d S . .
O7 O 0.2677(4) 0.2229(6) 0.6040(4) 0.187(4) Uani 1 1 d . . .
O8 O 0.1300(5) 0.3430(9) 0.2456(6) 0.288(6) Uani 1 1 d . . .
N1 N 0.01197(16) 0.4036(3) 0.8854(2) 0.0521(9) Uani 1 1 d . . .
N2 N 0.07497(17) 0.0858(3) 0.6969(2) 0.0524(9) Uani 1 1 d . . .
C1 C 0.0942(2) 0.2454(3) 0.8348(3) 0.0541(11) Uani 1 1 d . . .
H1A H 0.0927 0.2596 0.8876 0.065 Uiso 1 1 calc R . .
H1B H 0.1107 0.1778 0.8368 0.065 Uiso 1 1 calc R . .
C2 C 0.1412(2) 0.3172(5) 0.8213(4) 0.0888(18) Uani 1 1 d . B .
H2A H 0.1272 0.3855 0.8240 0.107 Uiso 1 1 calc R . .
H2B H 0.1413 0.3067 0.7674 0.107 Uiso 1 1 calc R . .
C3 C 0.2103(5) 0.3059(9) 0.8833(5) 0.165(4) Uani 1 1 d . . .
H3A H 0.2223 0.2358 0.8929 0.198 Uiso 1 1 calc R A 1
H3B H 0.2401 0.3406 0.8648 0.198 Uiso 1 1 calc R A 1
C5 C 0.0205(2) 0.3593(3) 0.9562(3) 0.0567(11) Uani 1 1 d . . .
H5 H -0.0010 0.3003 0.9577 0.068 Uiso 1 1 calc R . .
C6 C 0.0606(2) 0.4006(4) 1.0263(3) 0.0591(12) Uani 1 1 d . . .
H6 H 0.0665 0.3692 1.0752 0.071 Uiso 1 1 calc R . .
C7 C 0.0928(2) 0.4891(4) 1.0253(3) 0.0550(11) Uani 1 1 d . . .
C8 C 0.0827(2) 0.5326(4) 0.9509(3) 0.0653(13) Uani 1 1 d . . .
H8 H 0.1037 0.5916 0.9478 0.078 Uiso 1 1 calc R . .
C9 C 0.0418(2) 0.4888(4) 0.8812(3) 0.0631(12) Uani 1 1 d . . .
H9 H 0.0350 0.5185 0.8314 0.076 Uiso 1 1 calc R . .
C10 C 0.1354(2) 0.5376(4) 1.1026(3) 0.0694(14) Uani 1 1 d . . .
H10A H 0.1170 0.5297 1.1436 0.083 Uiso 1 1 calc R . .
H10B H 0.1384 0.6090 1.0936 0.083 Uiso 1 1 calc R . .
C11 C 0.2014(2) 0.4924(4) 1.1333(3) 0.0639(13) Uani 1 1 d . . .
H11A H 0.1988 0.4202 1.1391 0.077 Uiso 1 1 calc R . .
H11B H 0.2217 0.5051 1.0947 0.077 Uiso 1 1 calc R . .
C12 C 0.2401(2) 0.5388(4) 1.2144(3) 0.0688(14) Uani 1 1 d . . .
H12A H 0.2426 0.6109 1.2081 0.083 Uiso 1 1 calc R . .
H12B H 0.2192 0.5268 1.2524 0.083 Uiso 1 1 calc R . .
C13 C 0.0872(2) 0.0041(4) 0.7448(3) 0.0633(12) Uani 1 1 d . . .
H13 H 0.0556 -0.0247 0.7593 0.076 Uiso 1 1 calc R . .
C14 C 0.1464(2) -0.0364(4) 0.7719(3) 0.0625(12) Uani 1 1 d . . .
H14 H 0.1545 -0.0930 0.8047 0.075 Uiso 1 1 calc R . .
C15 C 0.1941(2) 0.0042(4) 0.7521(3) 0.0565(11) Uani 1 1 d . . .
C16 C 0.1795(2) 0.0872(4) 0.7016(3) 0.0635(12) Uani 1 1 d . . .
H16 H 0.2104 0.1165 0.6860 0.076 Uiso 1 1 calc R . .
C17 C 0.1200(2) 0.1262(4) 0.6747(3) 0.0592(11) Uani 1 1 d . . .
H17 H 0.1106 0.1815 0.6404 0.071 Uiso 1 1 calc R . .
C18 C 1.0711(2) 0.9531(3) 0.9818(3) 0.0575(11) Uani 1 1 d . . .
C19 C 1.0088(2) 0.9575(3) 0.9821(2) 0.0547(11) Uani 1 1 d . . .
C20 C 0.9629(3) 0.8804(3) 0.9485(3) 0.0637(13) Uani 1 1 d . . .
H20 H 0.9734 0.8250 0.9240 0.076 Uiso 1 1 calc R . .
C21 C 0.9048(3) 0.8870(4) 0.9518(3) 0.0706(14) Uani 1 1 d . . .
H21 H 0.8759 0.8356 0.9304 0.085 Uiso 1 1 calc R . .
C22 C 0.8876(3) 0.9703(4) 0.9870(3) 0.0688(13) Uani 1 1 d . . .
H22 H 0.8475 0.9735 0.9893 0.083 Uiso 1 1 calc R . .
C4 C 0.2067(12) 0.3485(19) 0.9481(14) 0.139(9) Uiso 0.57(4) 1 d P B 1
H4A H 0.2419 0.3280 0.9945 0.208 Uiso 0.57(4) 1 calc PR B 1
H4B H 0.1682 0.3285 0.9545 0.208 Uiso 0.57(4) 1 calc PR B 1
H4C H 0.2072 0.4203 0.9426 0.208 Uiso 0.57(4) 1 calc PR B 1
C4A C 0.2307(16) 0.388(3) 0.9312(16) 0.137(12) Uiso 0.43(4) 1 d P B 2
H4A1 H 0.2046 0.3978 0.9625 0.206 Uiso 0.43(4) 1 calc PR B 2
H4A2 H 0.2287 0.4457 0.8984 0.206 Uiso 0.43(4) 1 calc PR B 2
H4A3 H 0.2735 0.3770 0.9668 0.206 Uiso 0.43(4) 1 calc PR B 2
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 179.8(2) . 2_556
C1 Sn1 O2 94.30(14) . .
C1 Sn1 O2 85.55(15) 2_556 .
C1 Sn1 O2 85.55(15) . 2_556
C1 Sn1 O2 94.29(15) 2_556 2_556
O2 Sn1 O2 90.08(19) . 2_556
C1 Sn1 O1 92.26(14) . .
C1 Sn1 O1 87.90(15) 2_556 .
O2 Sn1 O1 173.45(10) . .
O2 Sn1 O1 90.61(14) 2_556 .
C1 Sn1 O1 87.90(15) . 2_556
C1 Sn1 O1 92.26(14) 2_556 2_556
O2 Sn1 O1 90.62(14) . 2_556
O2 Sn1 O1 173.45(10) 2_556 2_556
O1 Sn1 O1 89.4(2) . 2_556
O4 S1 O5 112.8(3) . .
O4 S1 O3 112.0(2) . .
O5 S1 O3 113.4(3) . .
O4 S1 C18 106.4(2) . .
O5 S1 C18 105.1(2) . .
O3 S1 C18 106.4(2) . .
N1 O1 Sn1 121.3(2) . .
N2 O2 Sn1 118.3(2) . .
C9 N1 O1 118.9(4) . .
C9 N1 C5 121.4(4) . .
O1 N1 C5 119.6(4) . .
C17 N2 O2 119.8(4) . .
C17 N2 C13 120.4(4) . .
O2 N2 C13 119.8(4) . .
C2 C1 Sn1 118.3(3) . .
C1 C2 C3 114.5(6) . .
C4 C3 C4A 38.6(12) . .
C4 C3 C2 102.1(13) . .
C4A C3 C2 113.3(14) . .
N1 C5 C6 120.2(4) . .
C5 C6 C7 120.7(5) . .
C8 C7 C6 117.3(4) . .
C8 C7 C10 121.4(5) . .
C6 C7 C10 121.2(5) . .
C9 C8 C7 120.4(5) . .
N1 C9 C8 119.9(4) . .
C7 C10 C11 112.5(4) . .
C12 C11 C10 109.7(4) . .
C15 C12 C11 111.8(4) 7_557 .
N2 C13 C14 119.5(4) . .
C15 C14 C13 121.8(5) . .
C14 C15 C16 117.1(4) . .
C14 C15 C12 121.0(5) . 7_557
C16 C15 C12 122.0(5) . 7_557
C17 C16 C15 120.3(5) . .
N2 C17 C16 120.9(5) . .
C22 C18 C19 120.8(5) 5_777 .
C22 C18 S1 118.3(4) 5_777 .
C19 C18 S1 120.7(4) . .
C18 C19 C19 118.4(5) . 5_777
C18 C19 C20 123.2(4) . .
C19 C19 C20 118.4(6) 5_777 .
C21 C20 C19 120.9(5) . .
C20 C21 C22 120.6(5) . .
C18 C22 C21 120.8(5) 5_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.130(4) .
Sn1 C1 2.130(4) 2_556
Sn1 O2 2.210(3) .
Sn1 O2 2.210(3) 2_556
Sn1 O1 2.221(3) .
Sn1 O1 2.221(3) 2_556
S1 O4 1.442(4) .
S1 O5 1.447(4) .
S1 O3 1.449(4) .
S1 C18 1.781(5) .
O1 N1 1.339(4) .
O2 N2 1.341(4) .
N1 C9 1.336(6) .
N1 C5 1.340(6) .
N2 C17 1.336(6) .
N2 C13 1.347(6) .
C1 C2 1.516(7) .
C2 C3 1.567(10) .
C3 C4 1.31(2) .
C3 C4A 1.36(3) .
C5 C6 1.367(6) .
C6 C7 1.391(7) .
C7 C8 1.385(7) .
C7 C10 1.511(6) .
C8 C9 1.382(6) .
C10 C11 1.524(6) .
C11 C12 1.523(6) .
C12 C15 1.510(6) 7_557
C13 C14 1.368(6) .
C14 C15 1.367(7) .
C15 C16 1.385(7) .
C15 C12 1.510(6) 7_557
C16 C17 1.366(6) .
C18 C22 1.361(7) 5_777
C18 C19 1.421(7) .
C19 C19 1.423(9) 5_777
C19 C20 1.431(6) .
C20 C21 1.348(7) .
C21 C22 1.398(7) .
C22 C18 1.361(7) 5_777
