#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007819.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_7007819
loop_
_publ_author_name
'Ballivet-Tkatchenko, Danielle'
'Chermette, Henry'
'Plasseraud, Laurent'
'Walter, Olaf'
_publ_section_title
;
 Insertion reaction of carbon dioxide into Sn-OR bond. Synthesis,
 structure and DFT calculations of di- and tetranuclear
 isopropylcarbonato tin(IV) complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5167
_journal_page_last               5175
_journal_paper_doi               10.1039/b610812a
_journal_year                    2006
_chemical_formula_sum            'C23 H50 O5 Sn2'
_chemical_formula_weight         644.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                87.6506(18)
_cell_angle_beta                 72.5313(17)
_cell_angle_gamma                74.8235(16)
_cell_formula_units_Z            2
_cell_length_a                   10.5317(13)
_cell_length_b                   12.1100(15)
_cell_length_c                   13.0076(16)
_cell_measurement_temperature    200(2)
_cell_volume                     1526.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16410
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.662
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7237
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0834P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                4678
_reflns_number_total             7237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610812a.txt
_cod_data_source_block           dbt2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] 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^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7007819
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.01934(4) 0.26278(3) 0.45944(4) 0.03488(14) Uani 1 d . . .
Sn2 Sn -0.14262(4) 0.00749(3) 0.46508(4) 0.03395(14) Uani 1 d . . .
O1 O -0.1689(4) 0.2826(3) 0.4181(4) 0.0397(10) Uani 1 d . . .
O2 O -0.1623(5) 0.4641(3) 0.3826(4) 0.0475(11) Uani 1 d . . .
O3 O -0.3280(4) 0.3913(3) 0.3569(4) 0.0478(11) Uani 1 d . . .
O4 O -0.0070(4) 0.1032(3) 0.4853(3) 0.0352(9) Uani 1 d . . .
O5 O 0.1901(4) 0.1572(3) 0.5199(4) 0.0416(10) Uani 1 d . . .
C1 C -0.2147(6) 0.3836(5) 0.3860(5) 0.0362(13) Uani 1 d . . .
C2 C -0.3855(7) 0.5010(6) 0.3147(7) 0.0544(19) Uani 1 d . . .
H2 H -0.3716 0.5631 0.3524 0.11(3) Uiso 1 calc R . .
C3 C -0.5362(9) 0.5132(8) 0.3394(9) 0.093(3) Uani 1 d . . .
H3A H -0.5507 0.4560 0.2984 0.150(19) Uiso 1 calc R . .
H3B H -0.5801 0.5880 0.3207 0.150(19) Uiso 1 calc R . .
H3C H -0.5751 0.5036 0.4150 0.150(19) Uiso 1 calc R . .
C4 C -0.3119(10) 0.5008(9) 0.1986(8) 0.095(3) Uani 1 d . . .
H4A H -0.2154 0.4909 0.1888 0.150(19) Uiso 1 calc R . .
H4B H -0.3484 0.5724 0.1700 0.150(19) Uiso 1 calc R . .
H4C H -0.3239 0.4392 0.1614 0.150(19) Uiso 1 calc R . .
C5 C 0.3060(6) 0.1781(5) 0.5467(7) 0.053(2) Uani 1 d . . .
H5 H 0.3736 0.1040 0.5423 0.07(2) Uiso 1 calc R . .
C6 C 0.3749(8) 0.2532(7) 0.4676(8) 0.081(3) Uani 1 d . . .
H6A H 0.4080 0.2170 0.3968 0.091(12) Uiso 1 calc R . .
H6B H 0.4509 0.2653 0.4876 0.091(12) Uiso 1 calc R . .
H6C H 0.3099 0.3255 0.4675 0.091(12) Uiso 1 calc R . .
C7 C 0.2641(8) 0.2261(6) 0.6605(6) 0.057(2) Uani 1 d . . .
H7A H 0.1951 0.2976 0.6682 0.091(12) Uiso 1 calc R . .
H7B H 0.3431 0.2383 0.6759 0.091(12) Uiso 1 calc R . .
H7C H 0.2273 0.1731 0.7098 0.091(12) Uiso 1 calc R . .
C8 C -0.0654(6) 0.3771(4) 0.5974(5) 0.0391(14) Uani 1 d . . .
H8A H 0.0050 0.4112 0.6053 0.073(12) Uiso 1 calc R . .
H8B H -0.1400 0.4383 0.5864 0.073(12) Uiso 1 calc R . .
C9 C -0.1202(7) 0.3181(6) 0.7011(6) 0.0513(17) Uani 1 d . . .
H9A H -0.0499 0.2502 0.7069 0.073(12) Uiso 1 calc R . .
H9B H -0.1999 0.2941 0.6978 0.073(12) Uiso 1 calc R . .
C10 C -0.1612(11) 0.3973(7) 0.8017(7) 0.082(3) Uani 1 d . . .
H10A H -0.0819 0.4226 0.8036 0.14(2) Uiso 1 calc R . .
H10B H -0.2326 0.4645 0.7960 0.14(2) Uiso 1 calc R . .
C11 C -0.2107(19) 0.3435(13) 0.9009(10) 0.179(8) Uani 1 d . . .
H11D H -0.2827 0.3106 0.8966 0.14(2) Uiso 1 calc R . .
H11E H -0.2462 0.3995 0.9596 0.14(2) Uiso 1 calc R . .
H11F H -0.1363 0.2843 0.9129 0.14(2) Uiso 1 calc R . .
C12 C 0.1520(7) 0.2813(5) 0.3037(6) 0.0481(16) Uani 1 d . . .
H12A H 0.1696 0.3561 0.3028 0.101(16) Uiso 1 calc R . .
H12B H 0.2394 0.2247 0.2940 0.101(16) Uiso 1 calc R . .
C13 C 0.1035(9) 0.2698(8) 0.2073(7) 0.078(3) Uani 1 d . . .
H13A H 0.0824 0.1963 0.2092 0.101(16) Uiso 1 calc R . .
H13B H 0.0184 0.3287 0.2147 0.101(16) Uiso 1 calc R . .
C14 C 0.2022(12) 0.2785(8) 0.0994(7) 0.090(3) Uani 1 d D . .
H14A H 0.2768 0.2089 0.0821 0.094(18) Uiso 0.55 calc PR A 1
H14B H 0.2417 0.3419 0.1017 0.094(18) Uiso 0.55 calc PR A 1
H14C H 0.2932 0.2352 0.1010 0.094(18) Uiso 0.45 calc PR A 2
H14D H 0.2044 0.3581 0.0919 0.094(18) Uiso 0.45 calc PR A 2
C15 C 0.132(3) 0.296(3) 0.0131(18) 0.130(12) Uani 0.55 d PD B 1
H15A H 0.0655 0.2522 0.0273 0.094(18) Uiso 0.55 calc PR B 1
H15B H 0.1993 0.2724 -0.0558 0.094(18) Uiso 0.55 calc PR B 1
H15C H 0.0862 0.3761 0.0125 0.094(18) Uiso 0.55 calc PR B 1
C15X C 0.182(3) 0.241(3) -0.0013(16) 0.083(8) Uani 0.45 d PD B 2
H15D H 0.1797 0.1618 0.0031 0.094(18) Uiso 0.45 calc PR B 2
H15E H 0.2562 0.2492 -0.0625 0.094(18) Uiso 0.45 calc PR B 2
H15F H 0.0960 0.2868 -0.0089 0.094(18) Uiso 0.45 calc PR B 2
C16 C -0.3170(6) 0.0907(5) 0.5933(6) 0.0461(17) Uani 1 d . . .
H16A H -0.3337 0.1729 0.5862 0.062(11) Uiso 1 calc R . .
H16B H -0.3974 0.0691 0.5882 0.062(11) Uiso 1 calc R . .
C17 C -0.2978(8) 0.0604(6) 0.7035(7) 0.062(2) Uani 1 d . . .
H17A H -0.2818 -0.0218 0.7105 0.062(11) Uiso 1 calc R . .
H17B H -0.2165 0.0810 0.7079 0.062(11) Uiso 1 calc R . .
C18 C -0.4206(10) 0.1200(8) 0.7966(8) 0.083(3) Uani 1 d . . .
H18A H -0.4336 0.2021 0.7922 0.128(18) Uiso 1 calc R . .
H18B H -0.5029 0.1026 0.7904 0.128(18) Uiso 1 calc R . .
C19 C -0.4034(17) 0.0858(14) 0.8987(11) 0.168(7) Uani 1 d . . .
H19A H -0.4702 0.1386 0.9542 0.128(18) Uiso 1 calc R . .
H19B H -0.3122 0.0855 0.8988 0.128(18) Uiso 1 calc R . .
H19C H -0.4164 0.0103 0.9119 0.128(18) Uiso 1 calc R . .
C20 C -0.1145(8) 0.0277(5) 0.2977(6) 0.0479(17) Uani 1 d . . .
H20A H -0.0482 0.0724 0.2698 0.081(13) Uiso 1 calc R . .
H20B H -0.0769 -0.0470 0.2606 0.081(13) Uiso 1 calc R . .
C21 C -0.2503(9) 0.0876(6) 0.2738(7) 0.070(2) Uani 1 d . . .
H21A H -0.3138 0.0397 0.2969 0.081(13) Uiso 1 calc R . .
H21B H -0.2915 0.1592 0.3160 0.081(13) Uiso 1 calc R . .
C22 C -0.2328(16) 0.1121(11) 0.1559(10) 0.143(6) Uani 1 d D . .
H22A H -0.1969 0.0417 0.1117 0.12(2) Uiso 0.70 calc PR C 1
H22B H -0.1709 0.1610 0.1303 0.12(2) Uiso 0.70 calc PR C 1
H22C H -0.2197 0.1886 0.1453 0.12(2) Uiso 0.30 calc PR C 2
H22D H -0.3194 0.1144 0.1428 0.12(2) Uiso 0.30 calc PR C 2
C23 C -0.3931(18) 0.1789(15) 0.1537(14) 0.123(6) Uani 0.70 d PD D 1
H23A H -0.4542 0.1321 0.1860 0.12(2) Uiso 0.70 calc PR D 1
H23B H -0.3931 0.1919 0.0804 0.12(2) Uiso 0.70 calc PR D 1
H23C H -0.4237 0.2510 0.1934 0.12(2) Uiso 0.70 calc PR D 1
C23X C -0.107(5) 0.025(4) 0.060(4) 0.18(2) Uiso 0.30 d PD D 2
H23F H -0.0405 -0.0216 0.0907 0.12(2) Uiso 0.30 calc PR D 2
H23D H -0.0627 0.0706 0.0051 0.12(2) Uiso 0.30 calc PR D 2
H23E H -0.1457 -0.0225 0.0276 0.12(2) Uiso 0.30 calc PR D 2
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'
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
O4 Sn1 C8 115.2(2) . . ?
O4 Sn1 C12 114.0(2) . . ?
C8 Sn1 C12 130.2(2) . . ?
O4 Sn1 O1 79.70(14) . . ?
C8 Sn1 O1 97.19(19) . . ?
C12 Sn1 O1 98.7(2) . . ?
O4 Sn1 O5 71.35(14) . . ?
C8 Sn1 O5 93.65(19) . . ?
C12 Sn1 O5 94.6(2) . . ?
O1 Sn1 O5 151.00(14) . . ?
O4 Sn2 C20 119.4(2) 2_556 . ?
O4 Sn2 C16 113.8(2) 2_556 . ?
C20 Sn2 C16 126.8(3) . . ?
O4 Sn2 O4 73.14(15) 2_556 . ?
C20 Sn2 O4 98.8(2) . . ?
C16 Sn2 O4 96.79(19) . . ?
O4 Sn2 O5 72.88(14) 2_556 2_556 ?
C20 Sn2 O5 99.1(2) . 2_556 ?
C16 Sn2 O5 95.3(2) . 2_556 ?
O4 Sn2 O5 145.98(15) . 2_556 ?
C1 O1 Sn1 113.3(3) . . ?
C1 O3 C2 116.3(5) . . ?
Sn1 O4 Sn2 114.52(17) . 2_556 ?
Sn1 O4 Sn2 138.44(19) . . ?
Sn2 O4 Sn2 106.86(15) 2_556 . ?
C5 O5 Sn2 123.3(3) . 2_556 ?
C5 O5 Sn1 135.5(3) . . ?
Sn2 O5 Sn1 101.17(15) 2_556 . ?
O2 C1 O1 125.1(5) . . ?
O2 C1 O3 123.3(5) . . ?
O1 C1 O3 111.6(5) . . ?
O3 C2 C4 108.6(6) . . ?
O3 C2 C3 106.6(6) . . ?
C4 C2 C3 114.2(8) . . ?
O5 C5 C6 111.6(6) . . ?
O5 C5 C7 111.5(6) . . ?
C6 C5 C7 111.4(6) . . ?
C9 C8 Sn1 112.7(4) . . ?
C8 C9 C10 112.0(6) . . ?
C11 C10 C9 113.3(9) . . ?
C13 C12 Sn1 117.8(5) . . ?
C14 C13 C12 116.0(8) . . ?
C13 C14 C15X 120.6(16) . . ?
C13 C14 C15 111.3(15) . . ?
C15X C14 C15 28.1(12) . . ?
C17 C16 Sn2 112.3(4) . . ?
C18 C17 C16 113.3(7) . . ?
C19 C18 C17 112.3(10) . . ?
C21 C20 Sn2 112.2(5) . . ?
C22 C21 C20 113.8(8) . . ?
C21 C22 C23X 120(2) . . ?
C21 C22 C23 103.7(11) . . ?
C23X C22 C23 128(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 O4 2.024(3) . ?
Sn1 C8 2.128(6) . ?
Sn1 C12 2.129(7) . ?
Sn1 O1 2.159(4) . ?
Sn1 O5 2.247(4) . ?
Sn2 O4 2.032(4) 2_556 ?
Sn2 C20 2.120(7) . ?
Sn2 C16 2.121(6) . ?
Sn2 O4 2.138(3) . ?
Sn2 O5 2.168(4) 2_556 ?
O1 C1 1.293(6) . ?
O2 C1 1.233(6) . ?
O3 C1 1.336(7) . ?
O3 C2 1.466(7) . ?
O4 Sn2 2.032(4) 2_556 ?
O5 C5 1.448(7) . ?
O5 Sn2 2.168(4) 2_556 ?
C2 C4 1.477(12) . ?
C2 C3 1.490(10) . ?
C5 C6 1.494(10) . ?
C5 C7 1.506(10) . ?
C8 C9 1.527(9) . ?
C9 C10 1.538(10) . ?
C10 C11 1.438(15) . ?
C12 C13 1.512(11) . ?
C13 C14 1.494(11) . ?
C14 C15X 1.497(16) . ?
C14 C15 1.499(16) . ?
C16 C17 1.524(10) . ?
C17 C18 1.518(11) . ?
C18 C19 1.423(16) . ?
C20 C21 1.541(10) . ?
C21 C22 1.515(13) . ?
C22 C23X 1.68(2) . ?
C22 C23 1.679(19) . ?
