#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007299
loop_
_publ_author_name
'Yeap, G.-Y.'
'Ishizawa, N.'
_publ_section_title
;
 Dibutyldichlorobis{2-[(phenylethylimino)methyl]phenol-<i>O</i>}tin(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              720
_journal_page_last               722
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C38 H48 N2 O2 Cl2 Sn'
_chemical_formula_iupac          '[Sn Cl2 (C4H9)2 (C15 H15 NO)2]'
_chemical_formula_moiety         'C38 H48 N2 O2 Cl2 Sn'
_chemical_formula_sum            'C38 H48 Cl2 N2 O2 Sn'
_chemical_formula_weight         754.55
_chemical_melting_point          .105E-104
_chemical_name_common
;
Dibutyldichlorobis[(2-(phenylethylimino)methyl)phenol]tin(IV)
;
_chemical_name_systematic
;
Dibutyldichlorobis[(2-(phenylethylimino)methyl)phenol]tin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                85.81(4)
_cell_angle_beta                 79.79(3)
_cell_angle_gamma                79.14(2)
_cell_formula_units_Z            1
_cell_length_a                   9.889(2)
_cell_length_b                   10.208(3)
_cell_length_c                   9.466(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      11
_cell_volume                     922.8(7)
_computing_cell_refinement       'Rigaku AFC-5 diffractometer system'
_computing_data_collection       'Rigaku AFC-5 diffractometer system'
_computing_data_reduction        'Xtal3.4 (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.4
_computing_publication_material  Xtal3.4
_computing_structure_refinement  Xtal3.4
_computing_structure_solution    Xtal3.4
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11121
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.87
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      none
_exptl_crystal_description       plate
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .23
_refine_diff_density_min         -.30
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.462
_refine_ls_goodness_of_fit_obs   1.587
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_obs          .029
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/\s(|F|)'
_refine_ls_wR_factor_all         .022
_refine_ls_wR_factor_obs         .020
_reflns_number_observed          3926
_reflns_number_total             5382
_reflns_observed_criterion       F>3\s(F)
_[local]_cod_data_source_file    bk1372.cif
_[local]_cod_data_source_block   b2
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig 'C38 H48 N2 O2 Cl2 Sn'
_cod_database_code               2007299
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn .04774(14) .03481(12) .02446(10) -.00903(10) -.00559(9) .00130(8)
O .0678(11) .0341(8) .0330(8) -.0099(8) .0038(7) -.0026(6)
Cl .0703(4) .0462(4) .0400(3) -.0046(3) -.0170(3) .0073(3)
N .0542(13) .0503(12) .0311(10) -.0148(10) -.0034(9) .0049(9)
C1 .0378(12) .0357(12) .0360(11) -.0061(10) -.0034(9) -.0002(9)
C2 .0627(16) .0391(13) .0388(13) -.0063(12) -.0033(12) .0023(10)
C3 .077(2) .0390(14) .0608(17) -.0096(14) -.0018(15) .0062(13)
C4 .103(2) .0366(15) .068(2) -.0093(16) -.0028(17) -.0130(14)
C5 .082(2) .0528(16) .0454(15) -.0098(15) -.0004(14) -.0145(13)
C6 .0437(13) .0412(12) .0348(11) -.0092(10) -.0039(10) -.0020(9)
C7 .0457(14) .0566(15) .0302(11) -.0125(12) -.0036(10) -.0036(10)
C8 .0627(18) .0555(16) .0387(13) -.0213(14) -.0130(12) .0162(12)
C9 .069(2) .0524(17) .0589(17) -.0223(15) -.0270(15) .0161(14)
C10 .0594(16) .0485(14) .0404(12) -.0212(12) -.0155(11) .0055(11)
C11 .060(2) .089(2) .081(2) -.0259(18) -.0222(17) .0241(18)
C12 .080(3) .122(3) .091(3) -.055(2) -.015(2) .038(2)
C13 .117(3) .072(2) .0600(18) -.049(2) -.0304(19) .0255(16)
C14 .090(2) .0502(17) .0631(18) -.0165(17) -.0280(17) .0109(14)
C15 .0608(18) .0519(16) .0607(17) -.0156(14) -.0131(14) .0098(13)
C16 .0615(18) .078(2) .0348(13) -.0267(16) -.0096(12) -.0022(14)
C17 .0577(18) .075(2) .0478(15) -.0281(15) -.0046(13) -.0068(14)
C18 .060(2) .076(2) .072(2) -.0219(17) -.0109(16) -.0086(18)
C19 .069(3) .150(4) .102(3) -.058(3) .008(2) -.017(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Sn .50000 .50000 .50000 .03563(15) Uani
O .63205(16) .37452(14) .32517(14) .0463(12) Uani
Cl .54858(6) .32987(6) .71587(6) .0524(5) Uani
N .6791(2) .4525(2) .0532(2) .0453(15) Uani
C1 .6465(2) .2527(2) .2852(2) .0370(15) Uani
C2 .6300(3) .1432(2) .3826(2) .0481(18) Uani
C3 .6480(3) .0168(3) .3369(3) .061(2) Uani
C4 .6851(3) -.0103(3) .1918(3) .071(3) Uani
C5 .7038(3) .0920(3) .0929(3) .061(2) Uani
C6 .6841(2) .2245(2) .1364(2) .0400(16) Uani
C7 .6997(2) .3274(2) .0290(2) .0439(17) Uani
C8 .6916(3) .5606(3) -.0561(3) .051(2) Uani
C9 .8003(3) .6370(3) -.0336(3) .057(2) Uani
C10 .8162(3) .7551(2) -.1380(2) .0474(18) Uani
C11 .9478(3) .7778(3) -.1964(3) .075(3) Uani
C12 .9654(4) .8890(4) -.2869(4) .095(4) Uani
C13 .8522(4) .9755(3) -.3209(3) .078(3) Uani
C14 .7212(4) .9541(3) -.2656(3) .066(3) Uani
C15 .7035(3) .8438(3) -.1739(3) .057(2) Uani
C16 .3235(3) .4157(3) .4763(3) .056(2) Uani
C17 .2177(3) .3947(3) .6046(3) .058(2) Uani
C18 .1023(3) .3283(4) .5751(4) .068(3) Uani
C19 -.0058(5) .3117(6) .7039(5) .104(4) Uani
H1 .609(2) .161(2) .477(2) .051(7) Uiso
H2 .638(2) -.058(2) .405(3) .085(9) Uiso
H3 .695(2) -.093(2) .158(3) .078(9) Uiso
H4 .733(2) .074(2) -.010(2) .074(8) Uiso
H5 .728(2) .302(2) -.073(2) .063(7) Uiso
H6 .653(2) .474(2) .145(2) .068(8) Uiso
H7 .715(2) .520(2) -.150(3) .073(8) Uiso
H8 .603(2) .620(2) -.044(2) .077(9) Uiso
H9 .888(2) .576(2) -.032(2) .072(9) Uiso
H10 .769(3) .671(3) .062(3) .103(11) Uiso
H11 1.027(3) .713(3) -.177(3) .088(10) Uiso
H12 1.056(3) .896(3) -.327(3) .119(13) Uiso
H13 .859(3) 1.055(3) -.378(3) .095(10) Uiso
H14 .637(2) 1.018(2) -.285(2) .076(9) Uiso
H15 .608(2) .837(2) -.130(2) .066(8) Uiso
H16 .290(3) .463(3) .402(3) .092(10) Uiso
H17 .361(3) .338(3) .425(3) .103(12) Uiso
H18 .176(3) .489(3) .643(3) .107(11) Uiso
H19 .262(3) .351(3) .684(3) .101(11) Uiso
H20 .064(3) .368(3) .493(3) .092(11) Uiso
H21 .143(3) .240(3) .542(3) .139(15) Uiso
H22 -.045(4) .403(4) .754(5) .22(2) Uiso
H23 -.080(3) .282(3) .683(3) .105(12) Uiso
H24 .032(4) .257(4) .789(4) .17(2) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn -.873 1.424 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cl .132 .159 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
O .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
N .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
C .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
H 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 6 0
0 -6 0
0 0 6
0 0 -6
6 0 0
-6 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Sn Cl . . 97.05(5) yes
O Sn C16 . . 90.15(8) yes
O Sn O . 2_666 180.0000 yes
O Sn Cl . 2_666 82.95(5) yes
O Sn C16 . 2_666 89.85(9) yes
Cl Sn C16 . . 90.62(8) yes
Cl Sn O . 2_666 82.95(5) yes
Cl Sn Cl . 2_666 180.0000 yes
Cl Sn C16 . 2_666 89.38(8) yes
C16 Sn O . 2_666 89.85(9) yes
C16 Sn Cl . 2_666 89.38(8) yes
C16 Sn C16 . 2_666 180.00 yes
O Sn Cl 2_666 2_666 97.05(5) yes
O Sn C16 2_666 2_666 90.15(9) yes
Cl Sn C16 2_666 2_666 90.62(8) yes
Sn O C1 . . 136.84(12) yes
C7 N C8 . . 125.7(2) yes
C7 N H6 . . 116.3(15) no
C8 N H6 . . 118.0(15) no
O C1 C6 . . 119.84(18) yes
O C1 C2 . . 123.29(19) yes
C6 C1 C2 . . 116.9(2) yes
C1 C6 C7 . . 121.6(2) yes
C1 C6 C5 . . 120.0(2) yes
C7 C6 C5 . . 118.3(2) yes
N C7 C6 . . 124.7(2) yes
N C7 H5 . . 117.2(12) no
C6 C7 H5 . . 118.1(12) no
C9 C10 C15 . . 122.4(2) yes
C9 C10 C11 . . 119.4(2) yes
C15 C10 C11 . . 118.1(2) yes
N C8 C9 . . 110.9(2) yes
N C8 H7 . . 107.4(14) no
N C8 H8 . . 106.3(14) no
C9 C8 H7 . . 111.1(15) no
C9 C8 H8 . . 108.3(16) no
H7 C8 H8 . . 113(2) no
Sn C16 C17 . . 119.6(2) yes
Sn C16 H16 . . 104.5(18) no
Sn C16 H17 . . 105.3(18) no
C17 C16 H16 . . 115.9(16) no
C17 C16 H17 . . 113.2(17) no
H16 C16 H17 . . 95(2) no
C1 C2 C3 . . 121.6(2) yes
C1 C2 H1 . . 116.5(13) no
C3 C2 H1 . . 121.9(13) no
C10 C9 C8 . . 114.7(3) yes
C10 C9 H9 . . 112.4(14) no
C10 C9 H10 . . 108.2(16) no
C8 C9 H9 . . 109.4(15) no
C8 C9 H10 . . 104.5(18) no
H9 C9 H10 . . 107(2) no
C16 C17 C18 . . 114.6(3) yes
C16 C17 H18 . . 105.5(15) no
C16 C17 H19 . . 111.0(15) no
C18 C17 H18 . . 109.8(16) no
C18 C17 H19 . . 112.7(17) no
H18 C17 H19 . . 102(2) no
C10 C15 C14 . . 121.2(3) yes
C10 C15 H15 . . 121.6(13) no
C14 C15 H15 . . 117.0(13) no
C2 C3 C4 . . 121.3(2) yes
C2 C3 H2 . . 121.2(15) no
C4 C3 H2 . . 117.4(15) no
C6 C5 C4 . . 120.7(2) yes
C6 C5 H4 . . 119.2(14) no
C4 C5 H4 . . 120.1(14) no
C17 C18 C19 . . 114.0(3) yes
C17 C18 H20 . . 111.9(17) no
C17 C18 H21 . . 109(2) no
C19 C18 H20 . . 113.5(15) no
C19 C18 H21 . . 106.9(19) no
H20 C18 H21 . . 101(3) no
C15 C14 C13 . . 119.7(3) yes
C15 C14 H14 . . 118.5(14) no
C13 C14 H14 . . 121.7(14) no
C14 C13 C12 . . 120.2(3) yes
C14 C13 H13 . . 116.8(16) no
C12 C13 H13 . . 123.0(16) no
C3 C4 C5 . . 119.4(3) yes
C3 C4 H3 . . 123.0(15) no
C5 C4 H3 . . 117.5(15) no
C10 C11 C12 . . 120.7(3) yes
C10 C11 H11 . . 118.7(15) no
C12 C11 H11 . . 120.6(15) no
C18 C19 H24 . . 115(2) no
C18 C19 H23 . . 113.2(19) no
C18 C19 H22 . . 111(2) no
H24 C19 H23 . . 111(3) no
H24 C19 H22 . . 99(3) no
H23 C19 H22 . . 107(3) no
C13 C12 C11 . . 120.1(3) yes
C13 C12 H12 . . 123.2(18) no
C11 C12 H12 . . 116.5(18) no
O H6 N . . 134.8(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn O . 2.2356(15) yes
Sn Cl . 2.6340(12) yes
Sn C16 . 2.138(3) yes
Sn O 2_666 2.2356(15) no
Sn Cl 2_666 2.6340(12) no
Sn C16 2_666 2.138(3) no
O C1 . 1.301(3) yes
O H6 . 1.919(19) yes
N C7 . 1.286(3) yes
N C8 . 1.464(3) yes
N H6 . .89(2) yes
C1 C6 . 1.427(3) yes
C1 C2 . 1.410(3) yes
C6 C7 . 1.418(3) yes
C6 C5 . 1.411(4) yes
C7 H5 . .99(2) yes
C10 C9 . 1.515(4) yes
C10 C15 . 1.373(4) yes
C10 C11 . 1.376(4) yes
C8 C9 . 1.493(5) yes
C8 H7 . .98(2) no
C8 H8 . .96(2) no
C16 C17 . 1.486(4) yes
C16 H16 . .90(3) no
C16 H17 . .94(3) no
C2 C3 . 1.361(4) yes
C2 H1 . .91(2) no
C9 H9 . .97(2) no
C9 H10 . .97(3) no
C17 C18 . 1.508(5) yes
C17 H18 . 1.04(3) no
C17 H19 . .97(3) no
C15 C14 . 1.390(4) yes
C15 H15 . .97(2) no
C3 C4 . 1.391(4) yes
C3 H2 . .97(2) no
C5 C4 . 1.367(4) yes
C5 H4 . .98(2) no
C18 C19 . 1.495(5) yes
C18 H20 . .96(3) no
C18 H21 . .97(3) no
C14 C13 . 1.360(5) yes
C14 H14 . 1.00(2) no
C13 C12 . 1.361(5) yes
C13 H13 . .95(3) no
C4 H3 . .91(3) no
C11 C12 . 1.390(5) yes
C11 H11 . .96(2) no
C19 H24 . 1.03(4) no
C19 H23 . .90(3) no
C19 H22 . 1.05(4) no
C12 H12 . .93(3) no