#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007317.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_2007317
loop_
_publ_author_name
'Hazell, A.'
'Khoo, L. E.'
'Ouyang, J.'
'Rausch, B. J.'
'Tavares, Z. M.'
_publ_section_title
;
 8-Methylaminoquinolinium Salts of Tetrachlorodimethylstannate(IV) and
 Tetrachlorodiphenylstannate(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              728
_journal_page_last               732
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C10 H11 N2)2 [Sn Cl4 (C6 H5)2]'
_chemical_formula_moiety         '2(C10 H11 N2) , C12 H10 Cl4 Sn'
_chemical_formula_sum            'C32 H32 Cl4 N4 Sn'
_chemical_formula_weight         733.13
_chemical_melting_point          433(2)
_chemical_name_systematic
;
bis(8-methylaminoquinolinium) diphenyltetrachlorostannate(IV)
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 92.6410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7689(6)
_cell_length_b                   12.0870(5)
_cell_length_c                   18.7926(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.1
_cell_volume                     3124.2(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR92 (Altomare et al., 1994) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21740
_diffrn_reflns_reduction_process 21740
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   'numerical (XPREP; Siemens, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       35.E1(4)
_refine_ls_extinction_method
'B-C type 1, Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.198
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          3600
_reflns_number_total             4104
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    cf1224.cif
_[local]_cod_data_source_block   ear2
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_[local]_cod_chemical_formula_sum_orig 'C32 H32 N4 Cl4 Sn'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '431-435 K' was changed to '433(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2007317
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+x,-y,1/2+z
-x,-y,-z
-x,+y,1/2-z
1/2+x,1/2+y,+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-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 0.02510(10) 0.03210(10) 0.04060(10) 0.0000 0.00450(10) 0.0000
Cl1 0.0330(2) 0.0315(2) 0.0595(3) 0.0000 0.0026(2) 0.0000
Cl2 0.0417(2) 0.0514(2) 0.0357(2) -0.00140(10) -0.0002(2) -0.00150(10)
Cl3 0.0547(3) 0.0321(3) 0.0752(4) 0.0000 0.0087(3) 0.0000
N1 0.0410(10) 0.0620(10) 0.0410(10) -0.0060(10) -0.0010(10) -0.0040(10)
N2 0.0370(10) 0.0610(10) 0.0740(10) -0.0040(10) 0.0120(10) -0.0170(10)
C1 0.0460(10) 0.0780(10) 0.0400(10) -0.0010(10) 0.0050(10) 0.0040(10)
C2 0.0410(10) 0.0710(10) 0.0530(10) -0.0030(10) 0.0040(10) 0.0260(10)
C3 0.0450(10) 0.0550(10) 0.0590(10) -0.0130(10) -0.0100(10) 0.0220(10)
C4 0.0450(10) 0.0440(10) 0.0480(10) -0.0040(10) -0.0110(10) 0.0080(10)
C5 0.0670(10) 0.0580(10) 0.0660(10) -0.0030(10) -0.0210(10) -0.0130(10)
C6 0.0750(10) 0.082(2) 0.0640(10) 0.0120(10) -0.0090(10) -0.0310(10)
C7 0.0550(10) 0.0750(10) 0.0560(10) 0.0110(10) 0.0040(10) -0.0120(10)
C8 0.0390(10) 0.0490(10) 0.0470(10) 0.0060(10) 0.0000(10) -0.0010(10)
C9 0.0380(10) 0.0430(10) 0.0370(10) 0.0010(10) -0.0030(10) 0.0050(10)
C10 0.0480(10) 0.0750(10) 0.102(2) -0.0040(10) 0.0240(10) -0.0080(10)
C11 0.0260(10) 0.0450(10) 0.0400(10) -0.0020(10) 0.0030(10) 0.0110(10)
C12 0.0330(10) 0.0600(10) 0.0510(10) 0.0040(10) 0.0100(10) 0.0090(10)
C13 0.0390(10) 0.095(2) 0.0670(10) 0.0190(10) 0.0180(10) 0.0200(10)
C14 0.0300(10) 0.122(2) 0.0750(10) 0.0000(10) 0.0060(10) 0.0400(10)
C15 0.0390(10) 0.096(2) 0.0670(10) -0.0260(10) -0.0120(10) 0.0340(10)
C16 0.0410(10) 0.0570(10) 0.0500(10) -0.0130(10) -0.0080(10) 0.0140(10)
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 0.50000 -0.006670(10) 0.75000 0.03250(10) Uij
Cl1 0.50000 -0.22776(4) 0.75000 0.0413(3) Uij
Cl2 0.53184(3) -0.01181(3) 0.88774(2) 0.0430(2) Uij
Cl3 0.50000 0.19988(5) 0.75000 0.0538(3) Uij
N1 0.35420(10) -0.26440(10) 0.60670(10) 0.0480(10) Uij
N2 0.53290(10) -0.24890(10) 0.54170(10) 0.0570(10) Uij
C1 0.26950(10) -0.2631(2) 0.63800(10) 0.0550(10) Uij
C2 0.19210(10) -0.3250(2) 0.61080(10) 0.0550(10) Uij
C3 0.20450(10) -0.3888(2) 0.55290(10) 0.0540(10) Uij
C4 0.29380(10) -0.39140(10) 0.51860(10) 0.0460(10) Uij
C5 0.3094(2) -0.4551(2) 0.45750(10) 0.0640(10) Uij
C6 0.3970(2) -0.4504(2) 0.42770(10) 0.0740(10) Uij
C7 0.47180(10) -0.3822(2) 0.45430(10) 0.0620(10) Uij
C8 0.46130(10) -0.31660(10) 0.51340(10) 0.0450(10) Uij
C9 0.37060(10) -0.32460(10) 0.54680(10) 0.0390(10) Uij
C10 0.6221(2) -0.2325(2) 0.5045(2) 0.0740(10) Uij
C11 0.65350(10) -0.01740(10) 0.73680(10) 0.0370(10) Uij
C12 0.69280(10) -0.0957(2) 0.69280(10) 0.0480(10) Uij
C13 0.79240(10) -0.0992(2) 0.68350(10) 0.0670(10) Uij
C14 0.8528(2) -0.0230(2) 0.71730(10) 0.075(2) Uij
C15 0.81520(10) 0.0553(2) 0.76090(10) 0.0680(10) Uij
C16 0.71540(10) 0.0580(2) 0.77170(10) 0.0500(10) Uij
HN2 0.5190(10) -0.190(2) 0.5610(10) 0.067(6) Uiso
HN1 0.398(2) -0.234(2) 0.6290(10) 0.071(7) Uiso
H1 0.266(2) -0.212(2) 0.6780(10) 0.082(7) Uiso
H2 0.135(2) -0.319(2) 0.6310(10) 0.082(7) Uiso
H3 0.153(2) -0.430(2) 0.5340(10) 0.076(6) Uiso
H5 0.260(2) -0.497(2) 0.439(2) 0.080(10) Uiso
H6 0.406(3) -0.497(2) 0.388(2) 0.086(11) Uiso
H7 0.527(2) -0.369(2) 0.4300(10) 0.080(7) Uiso
H12 0.6520(10) -0.148(2) 0.6710(10) 0.057(5) Uiso
H13 0.816(2) -0.155(2) 0.6550(10) 0.073(6) Uiso
H14 0.922(2) -0.021(2) 0.710(2) 0.085(9) Uiso
H15 0.854(2) 0.115(2) 0.7860(10) 0.090(7) Uiso
H16 0.6910(10) 0.114(2) 0.8020(10) 0.060(5) Uiso
H10a 0.664(2) -0.172(3) 0.538(2) 0.099(8) Uiso
H10b 0.607(2) -0.219(3) 0.448(2) 0.124(11) Uiso
H10c 0.658(2) -0.299(2) 0.5060(10) 0.079(7) Uiso
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
Cl1 Sn Cl2 . . 88.630(10) yes
Cl1 Sn Cl2 . 4_656 88.630(10) no
Cl1 Sn Cl3 . . 180 yes
Cl1 Sn C11 . . 86.53(4) yes
Cl1 Sn C11 . 4_656 86.53(4) no
Cl2 Sn Cl2 . 4_656 177.27(3) yes
Cl2 Sn C11 . . 89.52(4) yes
Cl2 Sn C11 4_656 . 90.31(4) yes
Cl2 Sn C11 . 4_656 90.31(4) no
Cl2 Sn C11 4_656 4_656 89.52(4) no
Cl2 Sn Cl3 . . 91.370(10) yes
Cl2 Sn Cl3 4_656 . 91.370(10) no
Cl3 Sn C11 . . 93.47(4) yes
Cl3 Sn C11 . 4_656 93.47(4) no
C11 Sn C11 . 4_656 173.05(8) yes
Sn C11 C12 . . 121.70(10) no
Sn C11 C16 . . 119.50(10) no
C1 N1 C9 . . 123.50(10) no
C8 N2 C10 . . 120.3(2) no
N1 C1 C2 . . 120.5(2) no
C1 C2 C3 . . 118.9(2) no
C2 C3 C4 . . 121.6(2) no
C5 C4 C9 . . 118.6(2) no
C3 C4 C5 . . 123.5(2) no
C3 C4 C9 . . 117.9(2) no
C4 C5 C6 . . 119.1(2) no
C5 C6 C7 . . 122.3(2) no
C6 C7 C8 . . 121.7(2) no
N2 C8 C7 . . 123.7(2) no
N2 C8 C9 . . 120.00(10) no
C7 C8 C9 . . 116.3(2) no
N1 C9 C4 . . 117.60(10) no
N1 C9 C8 . . 120.40(10) no
C4 C9 C8 . . 122.00(10) no
C12 C11 C16 . . 118.8(2) no
C11 C12 C13 . . 120.8(2) no
C12 C13 C14 . . 120.0(2) no
C13 C14 C15 . . 120.1(2) no
C14 C15 C16 . . 120.2(2) no
C11 C16 C15 . . 120.2(2) no
C1 N1 HN1 . . 115(2) no
C9 N1 HN1 . . 121(2) no
C8 N2 HN2 . . 121.0(10) no
C10 N2 HN2 . . 108(2) no
N1 C1 H1 . . 115.0(10) no
C2 C1 H1 . . 124.0(10) no
C3 C2 H2 . . 122(2) no
C1 C2 H2 . . 119(2) no
C2 C3 H3 . . 119.0(10) no
C4 C3 H3 . . 119.0(10) no
C6 C5 H5 . . 122(2) no
C4 C5 H5 . . 119(2) no
C5 C6 H6 . . 117(2) no
C7 C6 H6 . . 121(2) no
C8 C7 H7 . . 115(2) no
C6 C7 H7 . . 122(2) no
H10b C10 H10c . . 104(2) no
H10a C10 H10c . . 107(2) no
N2 C10 H10c . . 109.0(10) no
H10a C10 H10b . . 122(2) no
N2 C10 H10b . . 111(2) no
N2 C10 H10a . . 104.0(10) no
C11 C12 H12 . . 119.0(10) no
C13 C12 H12 . . 120.0(10) no
C14 C13 H13 . . 122.0(10) no
C12 C13 H13 . . 118.0(10) no
C15 C14 H14 . . 118(2) no
C13 C14 H14 . . 122(2) no
C14 C15 H15 . . 125.0(10) no
C16 C15 H15 . . 115.0(10) no
C11 C16 H16 . . 121.0(10) no
C15 C16 H16 . . 118.0(10) no
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 Cl1 . 2.6720(10) yes
Sn Cl2 . 2.6060(10) yes
Sn Cl2 4_656 2.6060(10) no
Sn Cl3 . 2.4970(10) yes
Sn C11 . 2.143(2) yes
Sn C11 4_656 2.143(2) no
N1 C1 . 1.330(2) no
N1 C9 . 1.368(2) no
N2 C8 . 1.369(2) no
N2 C10 . 1.455(2) no
C1 C2 . 1.380(3) no
C2 C3 . 1.351(3) no
C3 C4 . 1.415(3) no
C4 C5 . 1.409(3) no
C4 C9 . 1.413(2) no
C5 C6 . 1.354(3) no
C6 C7 . 1.393(3) no
C7 C8 . 1.379(2) no
C8 C9 . 1.426(2) no
C11 C12 . 1.382(2) no
C11 C16 . 1.391(2) no
C12 C13 . 1.392(2) no
C13 C14 . 1.376(4) no
C14 C15 . 1.370(4) no
C15 C16 . 1.398(3) no
N1 HN1 . 0.81(2) no
N2 HN2 . 0.83(2) no
C1 H1 . 0.97(2) no
C2 H2 . 0.89(2) no
C3 H3 . 0.92(2) no
C5 H5 . 0.91(3) no
C6 H6 . 0.95(4) no
C7 H7 . 0.92(2) no
C10 H10c . 0.94(3) no
C10 H10b . 1.09(3) no
C10 H10a . 1.11(3) no
C12 H12 . 0.92(2) no
C13 H13 . 0.92(2) no
C14 H14 . 0.97(3) no
C15 H15 . 1.00(3) no
C16 H16 . 0.95(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C12 C11 C11 C12 4_656 4_656 77.1(2) no