#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004252.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_2004252
loop_
_publ_author_name
'Smith, G. D.'
'Fanwick, P. E.'
'Rothwell, I. P.'
_publ_section_title
;
 A Trigonal Prismatic Cluster Compound of Tin and Lithium: Structure of
 [{Sn(OCMe₂C₆H₄)₂}₃Li₂O].2HOCMe₂Ph
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2501
_journal_page_last               2503
_journal_paper_doi               10.1107/S0108270193012302
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C54 H60 Li2 O7 Sn3, 2(C9 H12 O1)'
_chemical_formula_sum            'C72 H84 Li2 O9 Sn3'
_chemical_formula_weight         1463.42
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           'Cromer and Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 95.68(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.130(1)
_cell_length_b                   13.157(7)
_cell_length_c                   23.077(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    239
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     3362.7(18)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       XX
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4651
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        XX
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.53
_refine_diff_density_min         XX
_refine_ls_goodness_of_fit_obs   1.244
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3354
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.27
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²F + (0.02F)² + 1 - f]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3354
_reflns_number_total             4651
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1067.cif
_cod_data_source_block           hu1067a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + (0.02F)^2^ + 1 - f]'
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^F +
(0.02F)^2^ + 1 - f]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3362.8(9)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2004252
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Sn(1) .27037(3) .23086(3) .32894(2) 3.171(7)
Sn(2) .25 -.00828(4) .25 3.47(1)
O(B) .25 .1504(4) .25 3.0(1)
O(110) .0826(3) .2160(3) .3238(2) 3.80(8)
O(120) .4543(3) .2262(3) .3173(2) 4.16(9)
O(210) .4374(3) .0085(3) .2538(2) 4.09(9)
C(110) .0382(5) .1904(5) .3779(2) 4.5(1)
C(111) .1388(5) .1414(5) .4189(2) 4.1(1)
C(112) .1140(7) .0943(5) .4708(3) 5.7(2)
C(113) .2086(7) .0537(6) .5071(3) 6.3(2)
C(114) .3258(7) .0574(6) .4934(3) 5.9(2)
C(115) .3510(6) .1051(5) .4422(3) 4.5(1)
C(116) .2569(5) .1460(4) .4057(2) 3.8(1)
C(117) -.0674(6) .1168(6) .3642(3) 6.6(2)
C(118) -.0029(7) .2885(6) .4055(3) 6.9(2)
C(120) .5157(6) .3193(5) .3298(3) 5.0(1)
C(121) .4246(6) .4082(5) .3270(3) 4.7(1)
C(122) .3025(5) .3883(4) .3244(2) 4.0(1)
C(123) .2188(6) .4673(5) .3233(3) 5.1(1)
C(124) .2575(7) .5668(5) .3246(3) 6.7(2)
C(125) .3783(8) .5869(5) .3269(3) 7.8(2)
C(126) .4631(7) .5104(5) .3286(3) 6.7(2)
C(127) .6055(6) .3335(6) .2845(3) 7.1(2)
C(128) .5817(7) .3127(7) .3915(3) 7.2(2)
C(210) .5026(5) -.0593(4) .2935(3) 4.3(1)
C(211) .4229(5) -.0969(4) .3387(3) 4.2(1)
C(212) .2981(5) -.0820(4) .3297(3) 4.0(1)
C(213) .2224(6) -.1181(5) .3696(3) 5.1(2)
C(214) .2714(7) -.1706(5) .4187(3) 5.9(2)
C(215) .3941(7) -.1865(5) .4271(3) 6.3(2)
C(216) .4698(6) -.1515(5) .3883(3) 5.3(2)
C(217) .5429(7) -.1506(6) .2589(3) 6.7(2)
C(218) .6121(6) -.0013(6) .3220(3) 6.1(2)
C(310) .1481(7) .3398(7) .6181(4) 8.0(2)
C(311) .2052(6) .3952(5) .5697(3) 5.5(2)
C(312) .1570(8) .4813(7) .5454(4) 7.9(2)
C(313) .211(1) .5291(8) .5001(4) 11.0(3)
C(314) .311(1) .493(1) .4808(4) 12.6(4)
C(315) .359(1) .411(1) .5067(5) 14.8(4)
C(316) .3059(9) .3612(8) .5495(5) 11.6(3)
C(317) .211(1) .2418(7) .6246(5) 14.2(3)
C(318) .0288(9) .305(1) .6019(5) 12.8(3)
C(319) .176(1) .385(1) .6717(4) 20.3(4)
Li .4600(9) .1507(8) .2482(4) 4.0(2)
H(1121) .03112 .09137 .48132 7.54500
H(1131) .19061 .02155 .54285 7.96252
H(1141) .38901 .02598 .51888 7.82627
H(1151) .43339 .10999 .43221 5.77969
H(1171) -.11966 .13945 .33168 8.41337
H(1172) -.11311 .10986 .39699 8.41337
H(1173) -.03726 .05059 .35532 8.41337
H(1181) -.02720 .27695 .44322 8.79248
H(1182) -.06737 .32021 .38181 8.79248
H(1183) .06372 .33720 .40968 8.79248
H(1231) .13220 .45140 .32132 6.73847
H(1241) .19919 .62179 .32378 8.67745
H(1251) .40411 .65603 .32697 10.10767
H(1261) .54886 .52631 .33235 8.64732
H(1271) .66382 .27968 .28682 9.10165
H(1272) .64769 .39654 .29049 9.10165
H(1273) .56432 .33363 .24611 9.10165
H(1281) .52771 .29019 .41860 9.12982
H(1282) .61088 .37924 .40393 9.12982
H(1283) .64855 .26795 .39284 9.12982
H(2131) .13542 -.10635 .36314 6.92155
H(2141) .22005 -.19457 .44734 7.63606
H(2151) .42802 -.22374 .46077 8.22677
H(2161) .55678 -.16459 .39455 6.96309
H(2171) .47360 -.18291 .23836 8.62334
H(2172) .58371 -.19927 .28411 8.62334
H(2173) .59525 -.12936 .23081 8.62334
H(2181) .58672 .05586 .34238 8.06630
H(2182) .66104 .02359 .29290 8.06630
H(2183) .66116 -.04400 .34799 8.06630
H(3121) .08499 .50968 .55908 10.36242
H(3131) .17180 .59137 .48398 14.23719
H(3141) .34648 .53205 .44972 16.88730
H(3151) .42591 .38483 .48928 18.21920
H(3161) .34237 .29866 .56431 14.82063
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
O(B) Sn(1) O(110) 83.20(10) yes
O(B) Sn(1) O(120) 84.07(9) yes
O(B) Sn(1) C(116) 116.8(2) yes
O(B) Sn(1) C(122) 117.2(2) yes
O(110) Sn(1) O(120) 167.30(10) yes
O(110) Sn(1) C(116) 81.0(2) yes
O(110) Sn(1) C(122) 105.2(2) yes
O(120) Sn(1) C(116) 104.1(2) yes
O(120) Sn(1) C(122) 81.3(2) yes
C(116) Sn(1) C(122) 126.0(2) yes
O(B) Sn(2) O(210) 83.95(9) yes
O(B) Sn(2) C(212) 117.50(10) yes
O(210) Sn(2) O(210) 167.9(2) yes
O(210) Sn(2) C(212) 81.1(2) yes
C(212) Sn(2) C(212) 125.0(3) yes
Sn(1) O(B) Sn(1) 119.5(2) yes
Sn(1) O(B) Sn(2) 120.30(10) yes
Sn(1) O(B) Li 89.5(2) yes
Sn(2) O(B) Li 90.1(3) yes
Li O(B) Li 180.0(10) yes
Sn(1) O(110) C(110) 113.8(3) yes
Sn(1) O(120) C(120) 114.0(3) yes
Sn(1) O(120) Li 103.9(3) yes
C(120) O(120) Li 124.9(4) yes
Sn(2) O(210) C(210) 113.8(3) yes
Sn(2) O(210) Li 103.9(3) yes
C(210) O(210) Li 126.8(4) yes
O(110) C(110) C(111) 110.1(4) no
O(110) C(110) C(117) 107.1(4) no
O(110) C(110) C(118) 108.0(5) no
C(111) C(110) C(117) 111.1(5) no
C(111) C(110) C(118) 109.1(5) no
C(117) C(110) C(118) 111.4(5) no
C(110) C(111) C(112) 121.3(5) no
C(110) C(111) C(116) 119.9(5) no
C(112) C(111) C(116) 118.8(6) no
C(111) C(112) C(113) 119.1(6) no
C(112) C(113) C(114) 121.8(6) no
C(113) C(114) C(115) 119.3(6) no
C(114) C(115) C(116) 119.1(6) no
Sn(1) C(116) C(111) 110.9(4) no
SN(1) C(116) C(115) 127.0(4) no
C(111) C(116) C(115) 121.9(5) no
O(120) C(120) C(121) 110.1(5) no
O(120) C(120) C(127) 107.5(5) no
O(120) C(120) C(128) 108.4(6) no
C(121) C(120) C(127) 110.5(6) no
C(121) C(120) C(128) 109.5(5) no
C(127) C(120) C(128) 110.8(6) no
C(120) C(121) C(122) 119.9(5) no
C(120) C(121) C(126) 121.6(6) no
C(122) C(121) C(126) 118.5(6) no
Sn(1) C(122) C(121) 110.8(4) no
Sn(1) C(122) C(123) 128.1(4) no
C(121) C(122) C(123) 120.9(5) no
C(122) C(123) C(124) 120.0(6) no
C(123) C(124) C(125) 119.3(7) no
C(124) C(125) C(126) 121.9(7) no
C(121) C(126) C(125) 119.4(7) no
O(210) C(210) C(211) 110.5(4) no
O(210) C(210) C(217) 108.2(5) no
O(210) C(210) C(218) 107.3(5) no
C(211) C(210) C(217) 108.9(5) no
C(211) C(210) C(218) 111.2(5) no
C(217) C(210) C(218) 110.7(5) no
C(210) C(211) C(212) 119.5(5) no
C(210) C(211) C(216) 122.1(5) no
C(212) C(211) C(216) 118.3(6) no
Sn(2) C(212) C(211) 110.9(4) no
Sn(2) C(212) C(213) 128.2(4) no
C(211) C(212) C(213) 120.8(5) no
C(212) C(213) C(214) 119.6(6) no
C(213) C(214) C(215) 119.5(6) no
C(214) C(215) C(216) 121.5(6) no
C(211) C(216) C(215) 120.1(6) no
O(B) Li O(110) 81.5(3) no
O(B) Li O(120) 82.4(3) no
O(B) Li O(210) 81.8(4) no
O(110) Li O(120) 118.5(5) no
O(110) Li O(210) 119.0(5) no
O(120) Li O(210) 116.6(5) no
C(311) C(310) C(317) 105.4(8) no
C(311) C(310) C(318) 114.1(7) no
C(311) C(310) C(319) 112.0(7) no
C(317) C(310) C(318) 100.0(10) no
C(317) C(310) C(319) 103.0(10) no
C(318) C(310) C(319) 120.0(10) no
C(310) C(311) C(312) 121.9(7) no
C(310) C(311) C(316) 121.5(8) no
(312) C(311) C(316) 116.6(8) no
C(311) C(312) C(313) 120.2(9) no
C(312) C(313) C(314) 122.0(10) no
C(313) C(314) C(315) 117.0(10) no
C(314) C(315) C(316) 123.0(10) no
C(311) C(316) C(315) 122.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn(1) O(B) 2.100(2) yes
Sn(1) O(110) 2.090(3) yes
Sn(1) O(120) 2.092(3) yes
Sn(1) C(116) 2.113(5) yes
Sn(1) C(122) 2.107(5) yes
Sn(2) O(B) 2.088(4) yes
Sn(2) O(210) 2.091(3) yes
Sn(2) C(212) 2.102(5) yes
O(B) Li 2.342(9) yes
O(110) C(110) 1.427(6) yes
O(120) C(120) 1.419(7) yes
O(120) Li 1.884(9) yes
O(210) C(210) 1.425(6) yes
O(210) Li 1.890(10) yes
C(110) C(111) 1.535(8) no
C(110) C(117) 1.532(8) no
C(110) C(118) 1.530(9) no
C(111) C(112) 1.398(8) no
C(111) C(116) 1.379(7) no
C(112) C(113) 1.390(10) no
C(113) C(114) 1.370(10) no
C(114) C(115) 1.389(8) no
C(115) C(116) 1.387(8) no
C(120) C(121) 1.544(9) no
C(120) C(127) 1.528(8) no
C(120) C(128) 1.538(9) no
C(121) C(122) 1.379(8) no
C(121) C(126) 1.411(8) no
C(122) C(123) 1.395(8) no
C(123) C(124) 1.378(9) no
C(124) C(125) 1.370(10) no
C(125) C(126) 1.380(10) no
C(210) C(211) 1.518(8) no
C(210) C(217) 1.533(8) no
C(210) C(218) 1.531(8) no
C(211) C(212) 1.398(7) no
C(211) C(216) 1.408(8) no
C(212) C(213) 1.391(8) no
C(213) C(214) 1.392(8) no
C(214) C(215) 1.380(10) no
C(215) C(216) 1.370(10) no
C(310) C(311) 1.520(10) no
C(310) C(317) 1.470(10) no
C(310) C(318) 1.420(10) no
C(310) C(319) 1.380(10) no
C(311) C(312) 1.350(10) no
C(311) C(316) 1.330(10) no
C(312) C(313) 1.410(10) no
C(313) C(314) 1.33(2) no
C(314) C(315) 1.32(2) no
C(315) C(316) 1.37(2) no
