#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011168.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_2011168
loop_
_publ_author_name
'Barreca, Davide'
'Benetollo, Franco'
'Garon, Simona'
'Tondello, Eugenio'
'Zanella, Pierino'
_publ_section_title
;
 The chloro(diethylamino)dimethyltin dimer
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e290
_journal_page_last               e291
_journal_paper_doi               10.1107/S0108270100007897
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn2 Cl2 (C H3)4 (C4 H10 N)2]'
_chemical_formula_moiety         '[Sn2 (C H3)4 (C4 H10 N)2 Cl2]'
_chemical_formula_sum            'C12 H32 Cl2 N2 Sn2'
_chemical_formula_weight         512.68
_chemical_name_systematic
;
Di-μ-diethylamido-N:N-bis[chlorodimethyltin(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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.015(3)
_cell_length_b                   10.219(3)
_cell_length_c                   24.275(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     3963.4(16)
_computing_cell_refinement       FEBO
_computing_data_collection       'FEBO (Belletti, 1993)'
_computing_data_reduction        FEBO
_computing_publication_material  'PARST94 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method
'Profile fitted θ/2θ scans (Lehman & Larsen 1974)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .0263
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4818
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  .513
_exptl_absorpt_correction_T_min  .276
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .24
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     'no restraints'
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0514P)²+78.9387P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .140
_reflns_number_gt                3144
_reflns_number_total             3183
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0318.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0514P)^2^+78.9387P] where P = (Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0514P)^2^+78.9387P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011168
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 .19674(4) .18519(6) .15376(2) .0427(2) Uani d . 1 . . Sn
Sn2 .17511(3) -.07882(6) .06777(2) .0347(2) Uani d . 1 . . Sn
Cl1 .3066(2) .3624(3) .17224(14) .0782(9) Uani d . 1 . . Cl
Cl2 .05418(16) -.2062(3) .02211(11) .0575(7) Uani d . 1 . . Cl
N1 .2811(4) .0509(7) .1204(3) .0380(16) Uani d . 1 . . N
N2 .1057(4) .0008(7) .1319(3) .0344(15) Uani d . 1 . . N
C1 .1782(11) .1775(14) .2391(5) .085(4) Uani d . 1 . . C
H1A .1996 .0962 .2541 .102 Uiso calc R 1 . . H
H1B .1195 .1836 .2444 .102 Uiso calc R 1 . . H
H1C .2071 .2490 .2576 .102 Uiso calc R 1 . . H
C2 .1344(8) .3112(11) .0957(5) .067(3) Uani d . 1 . . C
H2A .1747 .3652 .0790 .080 Uiso calc R 1 . . H
H2B .0960 .3655 .1140 .080 Uiso calc R 1 . . H
H2C .1043 .2601 .0677 .080 Uiso calc R 1 . . H
C3 .2420(7) -.2544(10) .0820(5) .058(3) Uani d . 1 . . C
H3A .2130 -.3247 .0626 .070 Uiso calc R 1 . . H
H3B .2466 -.2731 .1208 .070 Uiso calc R 1 . . H
H3C .2970 -.2456 .0689 .070 Uiso calc R 1 . . H
C4 .1720(6) .0495(11) -.0012(4) .053(2) Uani d . 1 . . C
H4A .1149 .0659 -.0141 .063 Uiso calc R 1 . . H
H4B .2010 .0099 -.0303 .063 Uiso calc R 1 . . H
H4C .1987 .1306 .0094 .063 Uiso calc R 1 . . H
C5 .3424(6) .1160(11) .0852(4) .054(3) Uani d . 1 . . C
H5A .3811 .1673 .1089 .064 Uiso calc R 1 . . H
H5B .3121 .1759 .0601 .064 Uiso calc R 1 . . H
C6 .3924(7) .0219(14) .0515(6) .074(4) Uani d . 1 . . C
H6A .4296 .0708 .0300 .089 Uiso calc R 1 . . H
H6B .3548 -.0284 .0274 .089 Uiso calc R 1 . . H
H6C .4244 -.0359 .0760 .089 Uiso calc R 1 . . H
C7 .3256(6) -.0293(10) .1632(4) .052(2) Uani d . 1 . . C
H7A .3534 -.0997 .1448 .062 Uiso calc R 1 . . H
H7B .2840 -.0692 .1851 .062 Uiso calc R 1 . . H
C8 .3903(9) .0370(16) .2027(6) .093(5) Uani d . 1 . . C
H8A .3640 .1058 .2222 .111 Uiso calc R 1 . . H
H8B .4340 .0732 .1822 .111 Uiso calc R 1 . . H
H8C .4138 -.0261 .2287 .111 Uiso calc R 1 . . H
C9 .1019(6) -.0890(10) .1808(4) .050(2) Uani d . 1 . . C
H9A .0758 -.0420 .2098 .060 Uiso calc R 1 . . H
H9B .1588 -.1091 .1945 .060 Uiso calc R 1 . . H
C10 .0553(8) -.2173(12) .1709(5) .065(3) Uani d . 1 . . C
H10A .0599 -.2690 .2040 .078 Uiso calc R 1 . . H
H10B .0792 -.2644 .1416 .078 Uiso calc R 1 . . H
H10C -.0026 -.1997 .1608 .078 Uiso calc R 1 . . H
C11 .0191(6) .0386(11) .1103(4) .050(2) Uani d . 1 . . C
H11A -.0131 -.0401 .1021 .060 Uiso calc R 1 . . H
H11B .0225 .0869 .0762 .060 Uiso calc R 1 . . H
C12 -.0266(7) .1221(14) .1509(6) .074(4) Uani d . 1 . . C
H12A -.0773 .1557 .1328 .089 Uiso calc R 1 . . H
H12B .0086 .1936 .1635 .089 Uiso calc R 1 . . H
H12C -.0399 .0694 .1819 .089 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -.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
C2 Sn1 C1 125.9(6) yes
C2 Sn1 N1 115.1(4) yes
C1 Sn1 N1 119.0(5) yes
C2 Sn1 N2 94.5(4) ?
C1 Sn1 N2 93.6(4) ?
N1 Sn1 N2 78.6(2) yes
C2 Sn1 Cl1 88.4(3) ?
C1 Sn1 Cl1 89.8(4) ?
N1 Sn1 Cl1 94.4(2) ?
N2 Sn1 Cl1 173.06(19) yes
C3 Sn2 C4 129.7(5) yes
C3 Sn2 N2 119.3(4) yes
C4 Sn2 N2 110.8(4) yes
C3 Sn2 N1 92.8(3) ?
C4 Sn2 N1 93.2(3) ?
N2 Sn2 N1 77.9(3) yes
C3 Sn2 Cl2 89.9(3) ?
C4 Sn2 Cl2 89.8(3) ?
N2 Sn2 Cl2 95.42(19) ?
N1 Sn2 Cl2 173.25(18) yes
C7 N1 C5 110.2(7) ?
C7 N1 Sn1 112.4(6) ?
C5 N1 Sn1 112.9(6) ?
C7 N1 Sn2 110.7(5) ?
C5 N1 Sn2 113.6(5) ?
Sn1 N1 Sn2 96.5(3) yes
C11 N2 C9 110.3(7) ?
C11 N2 Sn2 111.0(5) ?
C9 N2 Sn2 113.2(6) ?
C11 N2 Sn1 113.9(6) ?
C9 N2 Sn1 111.0(5) ?
Sn2 N2 Sn1 96.9(2) yes
Sn1 C1 H1A 109.5 ?
Sn1 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
Sn1 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
Sn1 C2 H2A 109.5 ?
Sn1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
Sn1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
Sn2 C3 H3A 109.5 ?
Sn2 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
Sn2 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
Sn2 C4 H4A 109.5 ?
Sn2 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
Sn2 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
N1 C5 C6 114.5(9) ?
N1 C5 H5A 108.6 ?
C6 C5 H5A 108.6 ?
N1 C5 H5B 108.6 ?
C6 C5 H5B 108.6 ?
H5A C5 H5B 107.6 ?
C5 C6 H6A 109.5 ?
C5 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C5 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
N1 C7 C8 118.2(9) ?
N1 C7 H7A 107.7 ?
C8 C7 H7A 107.7 ?
N1 C7 H7B 107.7 ?
C8 C7 H7B 107.7 ?
H7A C7 H7B 107.1 ?
C7 C8 H8A 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C7 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
N2 C9 C10 116.6(8) ?
N2 C9 H9A 108.1 ?
C10 C9 H9A 108.1 ?
N2 C9 H9B 108.1 ?
C10 C9 H9B 108.1 ?
H9A C9 H9B 107.3 ?
C9 C10 H10A 109.5 ?
C9 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C9 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
N2 C11 C12 113.0(8) ?
N2 C11 H11A 109.0 ?
C12 C11 H11A 109.0 ?
N2 C11 H11B 109.0 ?
C12 C11 H11B 109.0 ?
H11A C11 H11B 107.8 ?
C11 C12 H12A 109.5 ?
C11 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C11 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
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
Sn1 C2 . 2.109(11) yes
Sn1 C1 . 2.115(11) yes
Sn1 N1 . 2.125(8) yes
Sn1 N2 . 2.419(7) yes
Sn1 Cl1 . 2.543(3) yes
Sn2 C3 . 2.106(10) yes
Sn2 C4 . 2.125(10) yes
Sn2 N2 . 2.136(7) yes
Sn2 N1 . 2.444(7) yes
Sn2 Cl2 . 2.525(2) yes
N1 C7 . 1.468(11) ?
N1 C5 . 1.500(12) ?
N2 C11 . 1.499(11) ?
N2 C9 . 1.504(11) ?
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
C2 H2A . .9600 ?
C2 H2B . .9600 ?
C2 H2C . .9600 ?
C3 H3A . .9600 ?
C3 H3B . .9600 ?
C3 H3C . .9600 ?
C4 H4A . .9600 ?
C4 H4B . .9600 ?
C4 H4C . .9600 ?
C5 C6 . 1.525(16) ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C6 H6A . .9600 ?
C6 H6B . .9600 ?
C6 H6C . .9600 ?
C7 C8 . 1.523(14) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 H8A . .9600 ?
C8 H8B . .9600 ?
C8 H8C . .9600 ?
C9 C10 . 1.519(14) ?
C9 H9A . .9700 ?
C9 H9B . .9700 ?
C10 H10A . .9600 ?
C10 H10B . .9600 ?
C10 H10C . .9600 ?
C11 C12 . 1.527(15) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 H12A . .9600 ?
C12 H12B . .9600 ?
C12 H12C . .9600 ?
