#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305875.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_4305875
loop_
_publ_author_name
'Jorge Cruz-Huerta'
'Manuel Carillo-Morales'
'Ericka Santacruz-Juárez'
'Irán F. Hernández-Ahuactzi'
'Jaime Escalante-García'
'Carolina Godoy-Alcantar'
'Jorge A. Guerrero-Alvarez'
'Herbert Höpfl'
'Hugo Morales-Rojas'
'Mario Sánchez'
_publ_contact_author_address
;
      Centro de Inverstigaciones Químicas
      Universidad Autónoma del Estado de Morelos
      Av. Universidad 1001, C.P. 62209 Cuernavaca
      México
;
_publ_contact_author_email       hhopfl@ciq.uaem.mx
_publ_contact_author_fax         '+52 777 329 79 97'
_publ_contact_author_name        'Herbert Hopfl'
_publ_contact_author_phone       '+52 777 329 79 97'
_publ_section_title
;
Macrocyclic Diorganotin Complexes of γ-Amino Acid Dithiocarbamates as
Hosts for Ion-Pair Recognition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9874
_journal_page_last               9885
_journal_paper_doi               10.1021/ic8007987
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C28 H38 N2 O4 S4 Sn2'
_chemical_formula_sum            'C28 H38 N2 O4 S4 Sn2'
_chemical_formula_weight         832.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 97.6840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0547(6)
_cell_length_b                   22.8219(16)
_cell_length_c                   7.7988(5)
_cell_measurement_reflns_used    5328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.44
_cell_volume                     1597.12(19)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.4686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.689
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.689
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0251
_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)+(0.0576P)²+6.9478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                2647
_reflns_number_total             2734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007987_si_001_4.cif
_cod_data_source_block           jorgex
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1597.12(18)
_cod_database_code               4305875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.21316(2) 0.598593(8) 0.07825(3) 0.01702(9) Uani 1 1 d . . .
S1 S 0.36237(8) 0.50799(3) 0.15067(10) 0.01757(17) Uani 1 1 d . . .
S2 S 0.14413(8) 0.54764(3) 0.37466(11) 0.02142(18) Uani 1 1 d . . .
N1 N 0.3231(3) 0.45540(11) 0.4468(3) 0.0162(5) Uani 1 1 d . . .
O1 O 0.3677(2) 0.60755(9) -0.1042(3) 0.0217(5) Uani 1 1 d . . .
O2 O 0.2145(3) 0.67782(10) -0.2162(4) 0.0327(6) Uani 1 1 d . . .
C1 C 0.2788(3) 0.49845(12) 0.3375(4) 0.0167(6) Uani 1 1 d . . .
C2 C 0.4500(3) 0.41680(13) 0.4216(4) 0.0175(6) Uani 1 1 d . . .
H2A H 0.4966 0.4024 0.5359 0.021 Uiso 1 1 calc R . .
H2B H 0.5255 0.4401 0.3708 0.021 Uiso 1 1 calc R . .
C3 C 0.4062(3) 0.36432(13) 0.3049(4) 0.0199(6) Uani 1 1 d . . .
H3A H 0.3676 0.3783 0.1872 0.024 Uiso 1 1 calc R . .
H3B H 0.3255 0.3423 0.3502 0.024 Uiso 1 1 calc R . .
C4 C 0.5392(4) 0.32355(13) 0.2951(4) 0.0226(7) Uani 1 1 d . . .
H4A H 0.5817 0.3130 0.4147 0.027 Uiso 1 1 calc R . .
H4B H 0.5014 0.2870 0.2365 0.027 Uiso 1 1 calc R . .
C5 C 0.3351(4) 0.65318(13) -0.2027(4) 0.0216(7) Uani 1 1 d . . .
C6 C 0.2620(4) 0.44831(13) 0.6131(4) 0.0197(6) Uani 1 1 d . . .
H6A H 0.1730 0.4736 0.6115 0.024 Uiso 1 1 calc R . .
H6B H 0.3373 0.4620 0.7086 0.024 Uiso 1 1 calc R . .
C7 C 0.2192(3) 0.38624(14) 0.6497(4) 0.0183(6) Uani 1 1 d . . .
C8 C 0.1010(3) 0.35890(13) 0.5461(4) 0.0194(6) Uani 1 1 d . . .
H8 H 0.0512 0.3789 0.4483 0.023 Uiso 1 1 calc R . .
C9 C 0.0555(4) 0.30300(14) 0.5843(5) 0.0261(7) Uani 1 1 d . . .
H9 H -0.0258 0.2851 0.5139 0.031 Uiso 1 1 calc R . .
C10 C 0.1289(4) 0.27334(15) 0.7254(5) 0.0321(8) Uani 1 1 d . . .
H10 H 0.0984 0.2349 0.7515 0.038 Uiso 1 1 calc R . .
C11 C 0.2469(4) 0.29977(15) 0.8286(5) 0.0313(8) Uani 1 1 d . . .
H11 H 0.2972 0.2794 0.9254 0.038 Uiso 1 1 calc R . .
C12 C 0.2918(4) 0.35614(15) 0.7908(4) 0.0251(7) Uani 1 1 d . . .
H12 H 0.3725 0.3741 0.8621 0.030 Uiso 1 1 calc R . .
C13 C 0.2834(4) 0.67666(14) 0.2114(5) 0.0268(7) Uani 1 1 d . . .
H13A H 0.2429 0.7106 0.1437 0.040 Uiso 1 1 calc R . .
H13B H 0.3925 0.6786 0.2278 0.040 Uiso 1 1 calc R . .
H13C H 0.2474 0.6770 0.3244 0.040 Uiso 1 1 calc R . .
C14 C 0.0066(4) 0.58150(16) -0.0725(5) 0.0287(8) Uani 1 1 d . . .
H14A H -0.0556 0.5579 -0.0053 0.043 Uiso 1 1 calc R . .
H14B H 0.0231 0.5600 -0.1770 0.043 Uiso 1 1 calc R . .
H14C H -0.0439 0.6186 -0.1053 0.043 Uiso 1 1 calc R . .
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'
Sn Sn -0.6537 1.4246 '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'
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
C14 Sn1 C13 127.97(14) . . ?
C14 Sn1 O1 104.94(12) . . ?
C13 Sn1 O1 93.77(11) . . ?
C14 Sn1 S1 112.73(10) . . ?
C13 Sn1 S1 117.95(10) . . ?
O1 Sn1 S1 81.18(6) . . ?
C14 Sn1 S2 96.13(10) . . ?
C13 Sn1 S2 91.77(10) . . ?
O1 Sn1 S2 148.08(6) . . ?
S1 Sn1 S2 68.52(2) . . ?
C1 S1 Sn1 90.59(10) . . ?
C1 S2 Sn1 83.51(11) . . ?
C1 N1 C2 121.9(2) . . ?
C1 N1 C6 121.7(2) . . ?
C2 N1 C6 115.9(2) . . ?
C5 O1 Sn1 110.63(19) . . ?
N1 C1 S2 122.5(2) . . ?
N1 C1 S1 120.1(2) . . ?
S2 C1 S1 117.31(17) . . ?
N1 C2 C3 113.7(2) . . ?
C2 C3 C4 111.3(3) . . ?
C5 C4 C3 117.0(2) 3_665 . ?
O2 C5 O1 123.2(3) . . ?
O2 C5 C4 121.1(3) . 3_665 ?
O1 C5 C4 115.6(3) . 3_665 ?
N1 C6 C7 113.7(2) . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 C6 120.7(3) . . ?
C8 C7 C6 120.4(3) . . ?
C9 C8 C7 120.9(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 120.0(3) . . ?
C10 C11 C12 120.2(3) . . ?
C7 C12 C11 120.3(3) . . ?
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 C14 2.109(3) . ?
Sn1 C13 2.117(3) . ?
Sn1 O1 2.134(2) . ?
Sn1 S1 2.4932(7) . ?
Sn1 S2 2.7337(8) . ?
S1 C1 1.743(3) . ?
S2 C1 1.711(3) . ?
N1 C1 1.327(4) . ?
N1 C2 1.481(4) . ?
N1 C6 1.486(4) . ?
O1 C5 1.304(4) . ?
O2 C5 1.220(4) . ?
C2 C3 1.524(4) . ?
C3 C4 1.532(4) . ?
C4 C5 1.522(4) 3_665 ?
C5 C4 1.522(4) 3_665 ?
C6 C7 1.506(4) . ?
C7 C12 1.386(5) . ?
C7 C8 1.399(4) . ?
C8 C9 1.385(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.393(5) . ?
