#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:39:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178626 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/37/4073717.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_4073717
loop_
_publ_author_name
'Dostál, Libor'
'Jambor, Roman'
'R°užička, Aleš'
'Císařová, Ivana'
'Holeček, Jaroslav'
'Biesemans, Monique'
'Willem, Rudolph'
'De Proft, Frank'
'Geerlings, Paul'
_publ_section_title
;
 Organotin(IV) Derivatives of Some O,C,O-Chelating Ligands. Part 2⊥
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6312
_journal_paper_doi               10.1021/om700576n
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C10 H13 Cl3 O2 Sn'
_chemical_formula_weight         390.24
_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                106.9140(18)
_cell_angle_beta                 99.2940(16)
_cell_angle_gamma                94.0710(19)
_cell_formula_units_Z            4
_cell_length_a                   9.5510(3)
_cell_length_b                   12.1790(3)
_cell_length_c                   12.6470(4)
_cell_measurement_reflns_used    31670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1378.12(7)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23056
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+1.6462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                5903
_reflns_number_total             6251
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om700576n-file002.cif
_cod_data_source_block           snococl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4073717
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
Sn1A Sn 0.537040(18) 0.273139(14) 0.183260(13) 0.02076(6) Uani 1 1 d .
C11A C 0.4748(3) 0.3086(2) 0.0305(2) 0.0215(5) Uani 1 1 d .
C12A C 0.5592(3) 0.2806(2) -0.0507(2) 0.0247(5) Uani 1 1 d .
C13A C 0.5280(3) 0.3171(2) -0.1456(2) 0.0286(6) Uani 1 1 d .
H13A H 0.5834 0.2995 -0.2010 0.034 Uiso 1 1 calc R
C14A C 0.4142(3) 0.3797(2) -0.1574(2) 0.0292(6) Uani 1 1 d .
H14A H 0.3977 0.4085 -0.2182 0.035 Uiso 1 1 calc R
C15A C 0.3243(3) 0.4000(2) -0.0796(2) 0.0276(6) Uani 1 1 d .
H15A H 0.2452 0.4386 -0.0905 0.033 Uiso 1 1 calc R
C16A C 0.3530(3) 0.3623(2) 0.0148(2) 0.0224(5) Uani 1 1 d .
C17A C 0.6753(3) 0.2052(3) -0.0383(2) 0.0292(6) Uani 1 1 d .
H17A H 0.6851 0.1556 -0.1115 0.035 Uiso 1 1 calc R
H17B H 0.7661 0.2524 -0.0019 0.035 Uiso 1 1 calc R
C18A C 0.7320(3) 0.0557(3) 0.0419(3) 0.0361(7) Uani 1 1 d .
H18A H 0.7389 0.0062 -0.0311 0.054 Uiso 1 1 calc R
H18B H 0.6986 0.0098 0.0851 0.054 Uiso 1 1 calc R
H18C H 0.8244 0.0969 0.0799 0.054 Uiso 1 1 calc R
C19A C 0.2510(3) 0.3700(2) 0.0944(2) 0.0269(5) Uani 1 1 d .
H19A H 0.2740 0.4424 0.1552 0.032 Uiso 1 1 calc R
H19B H 0.1537 0.3655 0.0553 0.032 Uiso 1 1 calc R
C20A C 0.1657(3) 0.2643(3) 0.2078(3) 0.0435(8) Uani 1 1 d .
H20A H 0.1777 0.3341 0.2699 0.065 Uiso 1 1 calc R
H20B H 0.1812 0.2000 0.2359 0.065 Uiso 1 1 calc R
H20C H 0.0704 0.2523 0.1647 0.065 Uiso 1 1 calc R
Cl1A Cl 0.49330(7) 0.42260(5) 0.33966(5) 0.02630(13) Uani 1 1 d .
Cl2A Cl 0.78874(7) 0.32585(6) 0.25062(6) 0.03139(15) Uani 1 1 d .
Cl3A Cl 0.48665(7) 0.11140(5) 0.24138(5) 0.02840(14) Uani 1 1 d .
O1A O 0.6335(2) 0.13664(16) 0.02961(15) 0.0273(4) Uani 1 1 d .
O2A O 0.2664(2) 0.27385(17) 0.13791(16) 0.0279(4) Uani 1 1 d .
Sn1B Sn -0.033604(17) 0.193824(14) -0.275278(13) 0.02073(6) Uani 1 1 d .
C11B C 0.1226(3) 0.2289(2) -0.3654(2) 0.0210(5) Uani 1 1 d .
C12B C 0.2284(3) 0.1565(2) -0.3829(2) 0.0234(5) Uani 1 1 d .
C13B C 0.3354(3) 0.1823(3) -0.4376(2) 0.0292(6) Uani 1 1 d .
H13B H 0.4075 0.1352 -0.4490 0.035 Uiso 1 1 calc R
C14B C 0.3345(3) 0.2785(3) -0.4752(2) 0.0318(6) Uani 1 1 d .
H14B H 0.4085 0.2975 -0.5087 0.038 Uiso 1 1 calc R
C15B C 0.2247(3) 0.3463(2) -0.4633(2) 0.0304(6) Uani 1 1 d .
H15B H 0.2233 0.4088 -0.4915 0.036 Uiso 1 1 calc R
C16B C 0.1160(3) 0.3217(2) -0.4093(2) 0.0244(5) Uani 1 1 d .
C17B C 0.2168(3) 0.0478(2) -0.3497(2) 0.0275(5) Uani 1 1 d .
H17C H 0.2615 -0.0116 -0.3973 0.033 Uiso 1 1 calc R
H17D H 0.2635 0.0628 -0.2720 0.033 Uiso 1 1 calc R
C18B C 0.0393(4) -0.0980(2) -0.3450(2) 0.0352(7) Uani 1 1 d .
H18D H 0.0865 -0.1545 -0.3919 0.053 Uiso 1 1 calc R
H18E H -0.0619 -0.1222 -0.3631 0.053 Uiso 1 1 calc R
H18F H 0.0745 -0.0906 -0.2674 0.053 Uiso 1 1 calc R
C19B C -0.0140(3) 0.3848(2) -0.4070(3) 0.0303(6) Uani 1 1 d .
H19C H -0.0012 0.4490 -0.3381 0.036 Uiso 1 1 calc R
H19D H -0.0304 0.4147 -0.4705 0.036 Uiso 1 1 calc R
C20B C -0.2647(3) 0.3501(3) -0.4180(3) 0.0401(7) Uani 1 1 d .
H20D H -0.2573 0.4186 -0.3551 0.060 Uiso 1 1 calc R
H20E H -0.3390 0.2941 -0.4155 0.060 Uiso 1 1 calc R
H20F H -0.2869 0.3692 -0.4869 0.060 Uiso 1 1 calc R
Cl1B Cl -0.08376(7) 0.37010(6) -0.15326(5) 0.02842(14) Uani 1 1 d .
Cl2B Cl 0.04467(8) 0.13120(6) -0.11772(5) 0.02985(14) Uani 1 1 d .
Cl3B Cl -0.25825(7) 0.08459(6) -0.34719(5) 0.02777(14) Uani 1 1 d .
O1B O 0.0675(2) 0.01171(15) -0.36377(15) 0.0258(4) Uani 1 1 d .
O2B O -0.1315(2) 0.30302(16) -0.41290(16) 0.0270(4) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C11A Sn1A Cl3A 132.62(7) y
C11A Sn1A Cl1A 111.81(7) y
Cl3A Sn1A Cl1A 100.12(2) y
C11A Sn1A Cl2A 110.47(7) y
Cl3A Sn1A Cl2A 103.49(3) y
Cl1A Sn1A Cl2A 89.73(2) y
C11A Sn1A O1A 70.07(8) y
Cl3A Sn1A O1A 85.54(5) y
Cl1A Sn1A O1A 168.42(5) y
Cl2A Sn1A O1A 79.08(5) y
C11A Sn1A O2A 68.80(8) y
Cl3A Sn1A O2A 86.40(5) y
Cl1A Sn1A O2A 76.90(5) y
Cl2A Sn1A O2A 164.70(5) y
O1A Sn1A O2A 113.75(6) y
C12A C11A C16A 121.7(2) ?
C12A C11A Sn1A 118.87(19) ?
C16A C11A Sn1A 119.37(18) ?
C11A C12A C13A 118.7(2) ?
C11A C12A C17A 119.5(2) ?
C13A C12A C17A 121.7(2) ?
C14A C13A C12A 119.8(3) ?
C14A C13A H13A 120.1 ?
C12A C13A H13A 120.1 ?
C13A C14A C15A 120.9(2) ?
C13A C14A H14A 119.6 ?
C15A C14A H14A 119.6 ?
C14A C15A C16A 119.8(3) ?
C14A C15A H15A 120.1 ?
C16A C15A H15A 120.1 ?
C11A C16A C15A 118.6(2) ?
C11A C16A C19A 119.3(2) ?
C15A C16A C19A 121.9(2) ?
O1A C17A C12A 106.7(2) ?
O1A C17A H17A 110.4 ?
C12A C17A H17A 110.4 ?
O1A C17A H17B 110.4 ?
C12A C17A H17B 110.4 ?
H17A C17A H17B 108.6 ?
O1A C18A H18A 109.5 ?
O1A C18A H18B 109.5 ?
H18A C18A H18B 109.5 ?
O1A C18A H18C 109.5 ?
H18A C18A H18C 109.5 ?
H18B C18A H18C 109.5 ?
O2A C19A C16A 106.4(2) ?
O2A C19A H19A 110.4 ?
C16A C19A H19A 110.4 ?
O2A C19A H19B 110.4 ?
C16A C19A H19B 110.4 ?
H19A C19A H19B 108.6 ?
O2A C20A H20A 109.5 ?
O2A C20A H20B 109.5 ?
H20A C20A H20B 109.5 ?
O2A C20A H20C 109.5 ?
H20A C20A H20C 109.5 ?
H20B C20A H20C 109.5 ?
C18A O1A C17A 112.0(2) ?
C18A O1A Sn1A 127.06(17) ?
C17A O1A Sn1A 105.25(15) ?
C20A O2A C19A 112.5(2) ?
C20A O2A Sn1A 127.36(18) ?
C19A O2A Sn1A 103.75(14) ?
C11B Sn1B Cl3B 127.95(7) y
C11B Sn1B Cl2B 117.02(7) y
Cl3B Sn1B Cl2B 101.24(2) y
C11B Sn1B Cl1B 109.88(7) y
Cl3B Sn1B Cl1B 103.72(2) y
Cl2B Sn1B Cl1B 89.95(2) y
C11B Sn1B O1B 69.86(8) y
Cl3B Sn1B O1B 86.25(5) y
Cl2B Sn1B O1B 78.20(4) y
Cl1B Sn1B O1B 165.90(5) y
C11B Sn1B O2B 69.04(8) y
Cl3B Sn1B O2B 81.69(4) y
Cl2B Sn1B O2B 166.85(5) y
Cl1B Sn1B O2B 76.91(5) y
O1B Sn1B O2B 114.89(6) y
C12B C11B C16B 121.1(2) ?
C12B C11B Sn1B 118.97(18) ?
C16B C11B Sn1B 119.89(19) ?
C11B C12B C13B 119.2(2) ?
C11B C12B C17B 118.6(2) ?
C13B C12B C17B 122.0(2) ?
C14B C13B C12B 119.8(3) ?
C14B C13B H13B 120.1 ?
C12B C13B H13B 120.1 ?
C15B C14B C13B 120.7(3) ?
C15B C14B H14B 119.7 ?
C13B C14B H14B 119.7 ?
C14B C15B C16B 120.4(3) ?
C14B C15B H15B 119.8 ?
C16B C15B H15B 119.8 ?
C15B C16B C11B 118.5(3) ?
C15B C16B C19B 121.7(2) ?
C11B C16B C19B 119.6(2) ?
O1B C17B C12B 106.4(2) ?
O1B C17B H17C 110.4 ?
C12B C17B H17C 110.4 ?
O1B C17B H17D 110.4 ?
C12B C17B H17D 110.4 ?
H17C C17B H17D 108.6 ?
O1B C18B H18D 109.5 ?
O1B C18B H18E 109.5 ?
H18D C18B H18E 109.5 ?
O1B C18B H18F 109.5 ?
H18D C18B H18F 109.5 ?
H18E C18B H18F 109.5 ?
O2B C19B C16B 106.7(2) ?
O2B C19B H19C 110.4 ?
C16B C19B H19C 110.4 ?
O2B C19B H19D 110.4 ?
C16B C19B H19D 110.4 ?
H19C C19B H19D 108.6 ?
O2B C20B H20D 109.5 ?
O2B C20B H20E 109.5 ?
H20D C20B H20E 109.5 ?
O2B C20B H20F 109.5 ?
H20D C20B H20F 109.5 ?
H20E C20B H20F 109.5 ?
C17B O1B C18B 112.7(2) ?
C17B O1B Sn1B 104.27(14) ?
C18B O1B Sn1B 125.90(17) ?
C19B O2B C20B 112.6(2) ?
C19B O2B Sn1B 104.27(14) ?
C20B O2B Sn1B 125.97(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1A C11A 2.103(2) y
Sn1A Cl3A 2.3397(6) y
Sn1A Cl1A 2.3834(6) y
Sn1A Cl2A 2.3913(7) y
Sn1A O1A 2.5111(18) y
Sn1A O2A 2.5568(19) y
C11A C12A 1.388(4) ?
C11A C16A 1.389(4) ?
C12A C13A 1.394(4) ?
C12A C17A 1.506(4) ?
C13A C14A 1.384(4) ?
C13A H13A 0.9300 ?
C14A C15A 1.388(4) ?
C14A H14A 0.9300 ?
C15A C16A 1.394(4) ?
C15A H15A 0.9300 ?
C16A C19A 1.499(4) ?
C17A O1A 1.440(3) ?
C17A H17A 0.9700 ?
C17A H17B 0.9700 ?
C18A O1A 1.433(3) ?
C18A H18A 0.9600 ?
C18A H18B 0.9600 ?
C18A H18C 0.9600 ?
C19A O2A 1.438(3) ?
C19A H19A 0.9700 ?
C19A H19B 0.9700 ?
C20A O2A 1.428(3) ?
C20A H20A 0.9600 ?
C20A H20B 0.9600 ?
C20A H20C 0.9600 ?
Sn1B C11B 2.110(2) y
Sn1B Cl3B 2.3369(6) y
Sn1B Cl2B 2.3654(6) y
Sn1B Cl1B 2.3826(6) y
Sn1B O1B 2.5127(18) y
Sn1B O2B 2.5827(18) y
C11B C12B 1.390(4) ?
C11B C16B 1.397(3) ?
C12B C13B 1.390(4) ?
C12B C17B 1.503(4) ?
C13B C14B 1.386(4) ?
C13B H13B 0.9300 ?
C14B C15B 1.380(4) ?
C14B H14B 0.9300 ?
C15B C16B 1.392(4) ?
C15B H15B 0.9300 ?
C16B C19B 1.505(4) ?
C17B O1B 1.429(3) ?
C17B H17C 0.9700 ?
C17B H17D 0.9700 ?
C18B O1B 1.438(3) ?
C18B H18D 0.9600 ?
C18B H18E 0.9600 ?
C18B H18F 0.9600 ?
C19B O2B 1.424(3) ?
C19B H19C 0.9700 ?
C19B H19D 0.9700 ?
C20B O2B 1.431(3) ?
C20B H20D 0.9600 ?
C20B H20E 0.9600 ?
C20B H20F 0.9600 ?
