#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005696.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_7005696
loop_
_publ_author_name
'Dickie, Diane A.'
'Lee, Peter T. K.'
'Labeodan, Ojisamola A.'
'Schatte, Gabriele'
'Weinberg, Noham'
'Lewis, Andrew R.'
'Bernard, Guy M.'
'Wasylishen, Roderick E.'
'Clyburne, Jason A. C.'
_publ_section_title
;
 Flexible coordination of the carboxylate ligand in tin(II) amides and
 a 1,3-diaza-2,4-distannacyclobutanediyl.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2862
_journal_page_last               2869
_journal_paper_doi               10.1039/b704588c
_journal_year                    2007
_chemical_formula_sum            'C64 H74 Cl4 N2 O4 Si4 Sn2'
_chemical_formula_weight         1426.79
_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                104.92(3)
_cell_angle_beta                 110.62(3)
_cell_angle_gamma                101.70(3)
_cell_formula_units_Z            1
_cell_length_a                   10.429(2)
_cell_length_b                   13.276(3)
_cell_length_c                   14.405(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1706.1(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9299
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0348
_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)+(0.0273P)²+0.1919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                5004
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704588c.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1706.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005696
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.01688(2) 0.405316(16) 0.102391(18) 0.02212(8) Uani 1 1 d . . .
O1 O 0.1389(2) 0.57698(15) 0.16818(17) 0.0254(5) Uani 1 1 d . . .
O2 O -0.0105(2) 0.35679(16) -0.05342(17) 0.0252(5) Uani 1 1 d . . .
N1 N 0.1513(3) 0.34563(19) 0.1619(2) 0.0245(6) Uani 1 1 d . . .
Si1 Si 0.14689(10) 0.29936(8) 0.26324(8) 0.0330(2) Uani 1 1 d . . .
Si2 Si 0.27382(9) 0.33032(7) 0.10855(8) 0.0295(2) Uani 1 1 d . . .
C1 C 0.0986(3) 0.6540(2) 0.1444(3) 0.0206(7) Uani 1 1 d . . .
C2 C 0.1567(3) 0.7660(2) 0.2305(2) 0.0209(7) Uani 1 1 d . . .
C3 C 0.1165(3) 0.7820(2) 0.3145(2) 0.0224(7) Uani 1 1 d . . .
C4 C 0.1730(3) 0.8868(2) 0.3936(2) 0.0235(7) Uani 1 1 d . . .
H4A H 0.1466 0.8981 0.4513 0.028 Uiso 1 1 calc R . .
C5 C 0.2675(3) 0.9753(2) 0.3897(3) 0.0233(7) Uani 1 1 d . . .
C6 C 0.3039(3) 0.9567(2) 0.3052(3) 0.0241(7) Uani 1 1 d . . .
H6A H 0.3682 1.0162 0.3018 0.029 Uiso 1 1 calc R . .
C7 C 0.2498(3) 0.8536(2) 0.2240(2) 0.0217(7) Uani 1 1 d . . .
C10 C 0.2961(3) 0.8405(2) 0.1368(3) 0.0228(7) Uani 1 1 d . . .
C11 C 0.2780(3) 0.9089(3) 0.0778(3) 0.0331(8) Uani 1 1 d . . .
H11A H 0.2301 0.9610 0.0909 0.040 Uiso 1 1 calc R . .
C12 C 0.3285(4) 0.9024(3) 0.0005(3) 0.0401(9) Uani 1 1 d . . .
H12A H 0.3153 0.9498 -0.0391 0.048 Uiso 1 1 calc R . .
C13 C 0.3983(4) 0.8270(3) -0.0193(3) 0.0391(9) Uani 1 1 d . . .
H13A H 0.4347 0.8232 -0.0716 0.047 Uiso 1 1 calc R . .
C14 C 0.4148(3) 0.7571(3) 0.0371(3) 0.0365(9) Uani 1 1 d . . .
H14A H 0.4609 0.7041 0.0226 0.044 Uiso 1 1 calc R . .
C15 C 0.3645(3) 0.7640(2) 0.1148(3) 0.0290(8) Uani 1 1 d . . .
H15A H 0.3769 0.7158 0.1535 0.035 Uiso 1 1 calc R . .
C20 C 0.0137(3) 0.6932(2) 0.3230(3) 0.0241(7) Uani 1 1 d . . .
C21 C 0.0465(4) 0.6741(3) 0.4176(3) 0.0327(8) Uani 1 1 d . . .
H21A H 0.1367 0.7166 0.4769 0.039 Uiso 1 1 calc R . .
C22 C -0.0510(4) 0.5937(3) 0.4264(3) 0.0392(9) Uani 1 1 d . . .
H22A H -0.0277 0.5818 0.4918 0.047 Uiso 1 1 calc R . .
C23 C -0.1813(4) 0.5309(3) 0.3415(3) 0.0389(9) Uani 1 1 d . . .
H23A H -0.2473 0.4751 0.3478 0.047 Uiso 1 1 calc R . .
C24 C -0.2159(4) 0.5490(3) 0.2473(3) 0.0349(9) Uani 1 1 d . . .
H24A H -0.3063 0.5059 0.1886 0.042 Uiso 1 1 calc R . .
C25 C -0.1194(3) 0.6302(2) 0.2373(3) 0.0282(8) Uani 1 1 d . . .
H25A H -0.1443 0.6427 0.1721 0.034 Uiso 1 1 calc R . .
C30 C 0.3267(3) 1.0856(2) 0.4755(2) 0.0252(7) Uani 1 1 d . . .
C31 C 0.2412(4) 1.1237(2) 0.5213(3) 0.0319(8) Uani 1 1 d . . .
H31A H 0.1446 1.0787 0.4984 0.038 Uiso 1 1 calc R . .
C32 C 0.2950(4) 1.2271(3) 0.6002(3) 0.0418(9) Uani 1 1 d . . .
H32A H 0.2359 1.2519 0.6321 0.050 Uiso 1 1 calc R . .
C33 C 0.4337(4) 1.2933(3) 0.6321(3) 0.0439(10) Uani 1 1 d . . .
H33A H 0.4702 1.3644 0.6856 0.053 Uiso 1 1 calc R . .
C34 C 0.5200(4) 1.2570(3) 0.5870(3) 0.0410(10) Uani 1 1 d . . .
H34A H 0.6161 1.3029 0.6095 0.049 Uiso 1 1 calc R . .
C35 C 0.4669(4) 1.1536(2) 0.5088(3) 0.0345(9) Uani 1 1 d . . .
H35A H 0.5268 1.1289 0.4778 0.041 Uiso 1 1 calc R . .
C40 C -0.0230(4) 0.3011(3) 0.2794(3) 0.0414(9) Uani 1 1 d . . .
H40A H -0.0271 0.3764 0.2965 0.062 Uiso 1 1 calc R . .
H40B H -0.0238 0.2751 0.3371 0.062 Uiso 1 1 calc R . .
H40C H -0.1072 0.2526 0.2131 0.062 Uiso 1 1 calc R . .
C41 C 0.1437(5) 0.1534(3) 0.2312(4) 0.0594(13) Uani 1 1 d . . .
H41A H 0.2308 0.1476 0.2218 0.089 Uiso 1 1 calc R . .
H41B H 0.0576 0.1067 0.1655 0.089 Uiso 1 1 calc R . .
H41C H 0.1410 0.1292 0.2895 0.089 Uiso 1 1 calc R . .
C42 C 0.2984(4) 0.3877(4) 0.3952(3) 0.0650(13) Uani 1 1 d . . .
H42A H 0.3911 0.3900 0.3916 0.098 Uiso 1 1 calc R . .
H42B H 0.2913 0.3570 0.4489 0.098 Uiso 1 1 calc R . .
H42C H 0.2927 0.4625 0.4144 0.098 Uiso 1 1 calc R . .
C50 C 0.3336(3) 0.4491(2) 0.0693(3) 0.0309(8) Uani 1 1 d . . .
H50A H 0.3727 0.5180 0.1305 0.046 Uiso 1 1 calc R . .
H50B H 0.2508 0.4518 0.0116 0.046 Uiso 1 1 calc R . .
H50C H 0.4088 0.4398 0.0451 0.046 Uiso 1 1 calc R . .
C51 C 0.4448(4) 0.3278(3) 0.2088(3) 0.0480(10) Uani 1 1 d . . .
H51A H 0.4866 0.3957 0.2714 0.072 Uiso 1 1 calc R . .
H51B H 0.5140 0.3222 0.1777 0.072 Uiso 1 1 calc R . .
H51C H 0.4232 0.2641 0.2299 0.072 Uiso 1 1 calc R . .
C52 C 0.1991(4) 0.1988(3) -0.0089(3) 0.0428(10) Uani 1 1 d . . .
H52A H 0.1678 0.1365 0.0115 0.064 Uiso 1 1 calc R . .
H52B H 0.2743 0.1896 -0.0331 0.064 Uiso 1 1 calc R . .
H52C H 0.1163 0.2016 -0.0665 0.064 Uiso 1 1 calc R . .
C60 C 0.6686(4) -0.0005(3) 0.2741(4) 0.0601(12) Uani 1 1 d . . .
H60A H 0.6401 -0.0335 0.3211 0.072 Uiso 1 1 calc R . .
H60B H 0.6035 -0.0491 0.1996 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.84652(13) 0.00539(11) 0.29805(13) 0.0870(4) Uani 1 1 d . . .
Cl2 Cl 0.64600(12) 0.12894(9) 0.29570(10) 0.0666(3) 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 O2 90.08(9) . . ?
N1 Sn1 O1 90.97(9) . . ?
O2 Sn1 O1 96.63(8) . . ?
C1 O1 Sn1 121.23(18) . . ?
C1 O2 Sn1 132.18(19) 2_565 . ?
Si2 N1 Si1 122.61(15) . . ?
Si2 N1 Sn1 123.93(14) . . ?
Si1 N1 Sn1 113.18(13) . . ?
N1 Si1 C42 113.09(17) . . ?
N1 Si1 C41 111.06(17) . . ?
C42 Si1 C41 110.3(2) . . ?
N1 Si1 C40 110.39(14) . . ?
C42 Si1 C40 105.69(19) . . ?
C41 Si1 C40 105.91(17) . . ?
N1 Si2 C51 111.00(16) . . ?
N1 Si2 C50 112.45(13) . . ?
C51 Si2 C50 104.50(16) . . ?
N1 Si2 C52 111.70(14) . . ?
C51 Si2 C52 107.49(17) . . ?
C50 Si2 C52 109.34(17) . . ?
O2 C1 O1 124.3(3) 2_565 . ?
O2 C1 C2 117.3(3) 2_565 . ?
O1 C1 C2 118.4(3) . . ?
C3 C2 C7 120.8(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 119.0(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 C20 122.9(3) . . ?
C4 C3 C20 118.2(3) . . ?
C5 C4 C3 121.5(3) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C30 121.6(3) . . ?
C4 C5 C30 120.3(3) . . ?
C5 C6 C7 122.5(3) . . ?
C6 C7 C2 118.3(3) . . ?
C6 C7 C10 118.9(3) . . ?
C2 C7 C10 122.8(3) . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 C7 121.4(3) . . ?
C11 C10 C7 120.3(3) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 120.0(3) . . ?
C14 C13 C12 119.7(3) . . ?
C13 C14 C15 120.3(3) . . ?
C14 C15 C10 120.7(3) . . ?
C21 C20 C25 118.8(3) . . ?
C21 C20 C3 120.5(3) . . ?
C25 C20 C3 120.7(3) . . ?
C22 C21 C20 120.5(3) . . ?
C23 C22 C21 120.6(3) . . ?
C22 C23 C24 119.7(3) . . ?
C23 C24 C25 120.5(3) . . ?
C24 C25 C20 120.0(3) . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 C5 120.4(3) . . ?
C35 C30 C5 120.9(3) . . ?
C30 C31 C32 120.8(3) . . ?
C33 C32 C31 119.8(4) . . ?
C32 C33 C34 120.2(3) . . ?
C33 C34 C35 120.0(3) . . ?
C34 C35 C30 120.5(3) . . ?
Cl1 C60 Cl2 112.6(2) . . ?
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 N1 2.072(2) . ?
Sn1 O2 2.199(2) . ?
Sn1 O1 2.243(2) . ?
O1 C1 1.262(3) . ?
O2 C1 1.259(4) 2_565 ?
N1 Si2 1.727(3) . ?
N1 Si1 1.734(3) . ?
Si1 C42 1.863(4) . ?
Si1 C41 1.863(4) . ?
Si1 C40 1.871(4) . ?
Si2 C51 1.871(4) . ?
Si2 C50 1.873(3) . ?
Si2 C52 1.875(4) . ?
C1 O2 1.259(4) 2_565 ?
C1 C2 1.507(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.402(4) . ?
C3 C4 1.399(4) . ?
C3 C20 1.486(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.378(4) . ?
C5 C30 1.489(4) . ?
C6 C7 1.399(4) . ?
C7 C10 1.479(4) . ?
C10 C15 1.389(4) . ?
C10 C11 1.393(4) . ?
C11 C12 1.381(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.381(5) . ?
C14 C15 1.384(5) . ?
C20 C21 1.388(5) . ?
C20 C25 1.393(4) . ?
C21 C22 1.382(5) . ?
C22 C23 1.372(5) . ?
C23 C24 1.374(5) . ?
C24 C25 1.392(4) . ?
C30 C31 1.382(4) . ?
C30 C35 1.390(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.373(5) . ?
C33 C34 1.376(5) . ?
C34 C35 1.384(4) . ?
C60 Cl1 1.745(4) . ?
C60 Cl2 1.746(4) . ?
