#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001514.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_2001514
loop_
_publ_author_name
'Dembowski, U.'
'Pape, T.'
'Herbst-Irmer, R.'
'Pohl, E.'
'Roesky, H. W.'
'Sheldrick, G. M.'
_publ_section_title
;Structure of
 bis-μ-[(trimethylsilylmethanolato-O)-bis(trimethylsilylmethyl)gallium]
 and
 bis-μ-[(trimethylsilylmethanolato-O)-bis(trimethylsilylmethyl)indium]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1309
_journal_page_last               1311
_journal_paper_doi               10.1107/S0108270192013337
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H62 In2 O2 Si6'
_chemical_formula_weight         756.90
_chemical_name_systematic
;
 Bis((trimethylsiloxy)bis(trimethylsilylmethyl)indium)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.40(2)
_cell_angle_beta                 93.43(3)
_cell_angle_gamma                94.66(2)
_cell_formula_units_Z            2
_cell_length_a                   9.887(4)
_cell_length_b                   11.879(4)
_cell_length_c                   17.586(6)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1987.1(13)
_computing_cell_refinement       'Stoe DIF4, version 7.08'
_computing_data_collection       'Stoe DIF4, version 7.08'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 19??)'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-92 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.0(10)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_diffrn_measurement_method       'Profile data from 2θ/ω'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6013
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment
'Refinement of H-atom parameters? H atoms geometrically fixed?'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_obs          0.0260
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+1.4675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0627
_refine_ls_wR_factor_obs         0.0543
_reflns_number_observed          5071
_reflns_number_total             5968
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            hl1019.cif
_cod_data_source_block           inuit
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+1.4675P] 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^)+(0.0231P)^2^+1.4675P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1987.1(12)
_cod_database_code               2001514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
In1 0.27762(2) 0.59884(2) 0.316886(12) 0.02375(14) Uani d . 1 . In
In2 0.22009(2) 0.76616(2) 0.193749(13) 0.02486(14) Uani d . 1 . In
O1 0.3550(2) 0.7631(2) 0.29591(12) 0.0251(12) Uani d . 1 . O
O2 0.1282(2) 0.6125(2) 0.22508(12) 0.0247(12) Uani d . 1 . O
Si1 0.49915(9) 0.84184(8) 0.33258(5) 0.0280(5) Uani d . 1 . Si
Si2 0.01570(9) 0.50427(8) 0.17776(5) 0.0277(5) Uani d . 1 . Si
Si3 0.41147(11) 0.77613(10) 0.03269(6) 0.0376(6) Uani d . 1 . Si
Si4 0.01058(11) 0.98014(8) 0.17185(6) 0.0343(6) Uani d . 1 . Si
Si5 0.48484(10) 0.38086(8) 0.31469(6) 0.0333(6) Uani d . 1 . Si
Si6 0.08412(11) 0.73994(10) 0.46630(6) 0.0385(6) Uani d . 1 . Si
C11 0.6383(4) 0.7862(4) 0.2709(2) 0.049(2) Uani d . 1 . C
H11A 0.6454(18) 0.7032(7) 0.2700(13) 0.072(3) Uiso calc R 1 . H
H11B 0.7256(6) 0.8328(15) 0.2933(9) 0.072(3) Uiso calc R 1 . H
H11C 0.6178(14) 0.793(2) 0.2165(5) 0.072(3) Uiso calc R 1 . H
C12 0.5421(4) 0.8283(3) 0.4343(2) 0.040(2) Uani d . 1 . C
H12A 0.553(3) 0.7456(5) 0.4328(3) 0.072(3) Uiso calc R 1 . H
H12B 0.4679(13) 0.855(2) 0.4678(4) 0.072(3) Uiso calc R 1 . H
H12C 0.6282(15) 0.8770(18) 0.4565(6) 0.072(3) Uiso calc R 1 . H
C13 0.4805(4) 0.9974(3) 0.3342(2) 0.048(3) Uani d . 1 . C
H13A 0.454(3) 1.0032(4) 0.2802(3) 0.072(3) Uiso calc R 1 . H
H13B 0.5681(8) 1.0452(5) 0.3539(15) 0.072(3) Uiso calc R 1 . H
H13C 0.4092(19) 1.0263(8) 0.3692(12) 0.072(3) Uiso calc R 1 . H
C21 0.0808(4) 0.4179(3) 0.0865(2) 0.047(2) Uani d . 1 . C
H21A 0.096(3) 0.4681(7) 0.0499(7) 0.072(3) Uiso calc R 1 . H
H21B 0.0132(13) 0.3510(14) 0.0609(9) 0.072(3) Uiso calc R 1 . H
H21C 0.1676(14) 0.389(2) 0.1000(3) 0.072(3) Uiso calc R 1 . H
C22 -0.1428(4) 0.5631(4) 0.1502(3) 0.053(2) Uani d . 1 . C
H22A -0.1224(6) 0.6154(18) 0.1155(12) 0.072(3) Uiso calc R 1 . H
H22B -0.1802(15) 0.608(2) 0.1983(3) 0.072(3) Uiso calc R 1 . H
H22C -0.2104(10) 0.4978(4) 0.1219(14) 0.072(3) Uiso calc R 1 . H
C23 -0.0204(5) 0.4072(4) 0.2446(2) 0.053(3) Uani d . 1 . C
H23A -0.054(3) 0.4530(7) 0.2935(7) 0.072(3) Uiso calc R 1 . H
H23B 0.0643(8) 0.3745(18) 0.2579(13) 0.072(3) Uiso calc R 1 . H
H23C -0.090(2) 0.3427(14) 0.2179(7) 0.072(3) Uiso calc R 1 . H
C3 0.3310(4) 0.6897(3) 0.0952(2) 0.040(2) Uani d . 1 . C
H3A 0.4041(4) 0.6505(3) 0.1159(2) 0.058(4) Uiso calc R 1 . H
H3B 0.2678(4) 0.6272(3) 0.0595(2) 0.058(4) Uiso calc R 1 . H
C31 0.5375(5) 0.6909(5) -0.0264(3) 0.075(3) Uani d . 1 . C
H31A 0.4903(7) 0.6176(13) -0.0608(13) 0.094(3) Uiso calc R 1 . H
H31B 0.6082(18) 0.672(2) 0.0096(3) 0.094(3) Uiso calc R 1 . H
H31C 0.581(2) 0.7379(11) -0.0593(13) 0.094(3) Uiso calc R 1 . H
C32 0.5015(5) 0.9180(4) 0.0928(3) 0.061(3) Uani d . 1 . C
H32A 0.4352(7) 0.9656(12) 0.1227(14) 0.094(3) Uiso calc R 1 . H
H32B 0.544(3) 0.9609(13) 0.0574(3) 0.094(3) Uiso calc R 1 . H
H32C 0.573(2) 0.9025(4) 0.1299(13) 0.094(3) Uiso calc R 1 . H
C33 0.2777(4) 0.8084(4) -0.0360(2) 0.049(3) Uani d . 1 . C
H33A 0.2134(18) 0.858(2) -0.0053(2) 0.094(3) Uiso calc R 1 . H
H33B 0.228(2) 0.7343(4) -0.0674(13) 0.094(3) Uiso calc R 1 . H
H33C 0.3209(5) 0.850(2) -0.0717(12) 0.094(3) Uiso calc R 1 . H
C4 0.0925(4) 0.9017(3) 0.2383(2) 0.039(2) Uani d . 1 . C
H4A 0.0189(4) 0.8670(3) 0.2637(2) 0.058(4) Uiso calc R 1 . H
H4B 0.1479(4) 0.9612(3) 0.2806(2) 0.058(4) Uiso calc R 1 . H
C41 -0.0773(5) 0.8743(4) 0.0828(2) 0.065(3) Uani d . 1 . C
H41A -0.0104(8) 0.8251(19) 0.0547(10) 0.094(3) Uiso calc R 1 . H
H41B -0.119(3) 0.9175(4) 0.0474(9) 0.094(3) Uiso calc R 1 . H
H41C -0.149(2) 0.8241(18) 0.0988(3) 0.094(3) Uiso calc R 1 . H
C42 0.1410(5) 1.0794(4) 0.1422(3) 0.067(4) Uani d . 1 . C
H42A 0.2067(18) 1.0326(4) 0.1111(16) 0.094(3) Uiso calc R 1 . H
H42B 0.190(2) 1.1333(18) 0.1898(3) 0.094(3) Uiso calc R 1 . H
H42C 0.0959(6) 1.1251(19) 0.1098(15) 0.094(3) Uiso calc R 1 . H
C43 -0.1194(4) 1.0692(3) 0.2233(2) 0.052(3) Uani d . 1 . C
H43A -0.0748(7) 1.1276(18) 0.2703(10) 0.094(3) Uiso calc R 1 . H
H43B -0.1892(17) 1.0176(5) 0.2397(16) 0.094(3) Uiso calc R 1 . H
H43C -0.163(2) 1.110(2) 0.1871(6) 0.094(3) Uiso calc R 1 . H
C5 0.3986(4) 0.4670(3) 0.2558(2) 0.035(2) Uani d . 1 . C
H5A 0.3387(4) 0.4120(3) 0.2131(2) 0.058(4) Uiso calc R 1 . H
H5B 0.4689(4) 0.5057(3) 0.2305(2) 0.058(4) Uiso calc R 1 . H
C51 0.6119(5) 0.4798(4) 0.3885(3) 0.075(4) Uani d . 1 . C
H51A 0.5640(5) 0.5322(19) 0.4287(10) 0.094(3) Uiso calc R 1 . H
H51B 0.671(2) 0.527(2) 0.3619(4) 0.094(3) Uiso calc R 1 . H
H51C 0.669(2) 0.4329(4) 0.4143(14) 0.094(3) Uiso calc R 1 . H
C52 0.5745(5) 0.2656(4) 0.2496(3) 0.059(3) Uani d . 1 . C
H52A 0.643(2) 0.3030(4) 0.2226(14) 0.094(3) Uiso calc R 1 . H
H52B 0.5075(6) 0.2128(16) 0.2099(12) 0.094(3) Uiso calc R 1 . H
H52C 0.620(3) 0.2201(18) 0.2819(4) 0.094(3) Uiso calc R 1 . H
C53 0.3590(5) 0.3096(4) 0.3674(3) 0.062(3) Uani d . 1 . C
H53A 0.314(2) 0.3702(4) 0.4035(14) 0.094(3) Uiso calc R 1 . H
H53B 0.4065(7) 0.263(2) 0.3979(14) 0.094(3) Uiso calc R 1 . H
H53C 0.2897(18) 0.258(2) 0.3285(3) 0.094(3) Uiso calc R 1 . H
C6 0.2016(4) 0.6270(3) 0.4313(2) 0.038(2) Uani d . 1 . C
H6A 0.1551(4) 0.5515(3) 0.4344(2) 0.058(4) Uiso calc R 1 . H
H6B 0.2819(4) 0.6444(3) 0.4702(2) 0.058(4) Uiso calc R 1 . H
C61 0.0257(6) 0.7249(5) 0.5625(3) 0.085(4) Uani d . 1 . C
H61A -0.030(3) 0.7896(16) 0.5842(9) 0.094(3) Uiso calc R 1 . H
H61B 0.1057(6) 0.728(3) 0.5998(6) 0.094(3) Uiso calc R 1 . H
H61C -0.030(3) 0.6493(13) 0.5545(4) 0.094(3) Uiso calc R 1 . H
C62 0.1707(5) 0.8892(4) 0.4792(3) 0.072(3) Uani d . 1 . C
H62A 0.206(3) 0.8960(9) 0.4289(6) 0.094(3) Uiso calc R 1 . H
H62B 0.247(2) 0.9035(11) 0.5206(13) 0.094(3) Uiso calc R 1 . H
H62C 0.1049(9) 0.9475(4) 0.4949(18) 0.094(3) Uiso calc R 1 . H
C63 -0.0680(4) 0.7225(4) 0.3958(3) 0.064(3) Uani d . 1 . C
H63A -0.0390(5) 0.729(3) 0.3440(6) 0.094(3) Uiso calc R 1 . H
H63B -0.1278(16) 0.7843(17) 0.4159(9) 0.094(3) Uiso calc R 1 . H
H63C -0.1184(18) 0.6449(12) 0.3899(14) 0.094(3) 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 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 In1 C5 . . 130.87(13) yes
C6 In1 O1 . . 110.42(12) yes
C5 In1 O1 . . 107.23(12) yes
C6 In1 O2 . . 113.73(12) yes
C5 In1 O2 . . 103.02(11) yes
O1 In1 O2 . . 79.62(8) yes
C4 In2 C3 . . 144.17(14) yes
C4 In2 O2 . . 104.96(12) yes
C3 In2 O2 . . 102.17(12) yes
C4 In2 O1 . . 104.21(11) yes
C3 In2 O1 . . 103.61(13) yes
O2 In2 O1 . . 78.93(8) yes
Si1 O1 In1 . . 127.65(12) yes
Si1 O1 In2 . . 130.18(12) yes
In1 O1 In2 . . 100.37(9) yes
Si2 O2 In1 . . 123.63(12) yes
Si2 O2 In2 . . 132.62(12) yes
In1 O2 In2 . . 100.29(9) yes
O1 Si1 C12 . . 109.77(15) ?
O1 Si1 C11 . . 109.3(2) ?
C12 Si1 C11 . . 108.1(2) ?
O1 Si1 C13 . . 108.8(2) ?
C12 Si1 C13 . . 110.1(2) ?
C11 Si1 C13 . . 110.8(2) ?
O2 Si2 C22 . . 109.7(2) ?
O2 Si2 C21 . . 111.3(2) ?
C22 Si2 C21 . . 108.5(2) ?
O2 Si2 C23 . . 108.1(2) ?
C22 Si2 C23 . . 110.0(2) ?
C21 Si2 C23 . . 109.2(2) ?
C3 Si3 C33 . . 109.2(2) ?
C3 Si3 C31 . . 109.8(2) ?
C33 Si3 C31 . . 108.9(2) ?
C3 Si3 C32 . . 111.9(2) ?
C33 Si3 C32 . . 108.4(2) ?
C31 Si3 C32 . . 108.5(2) ?
C4 Si4 C42 . . 109.9(2) ?
C4 Si4 C41 . . 110.4(2) ?
C42 Si4 C41 . . 109.9(2) ?
C4 Si4 C43 . . 110.1(2) ?
C42 Si4 C43 . . 108.6(2) ?
C41 Si4 C43 . . 107.9(2) ?
C5 Si5 C51 . . 109.1(2) ?
C5 Si5 C53 . . 110.5(2) ?
C51 Si5 C53 . . 108.9(2) ?
C5 Si5 C52 . . 110.4(2) ?
C51 Si5 C52 . . 109.0(2) ?
C53 Si5 C52 . . 109.1(2) ?
C63 Si6 C6 . . 111.5(2) ?
C63 Si6 C62 . . 108.0(2) ?
C6 Si6 C62 . . 110.9(2) ?
C63 Si6 C61 . . 108.2(2) ?
C6 Si6 C61 . . 108.9(2) ?
C62 Si6 C61 . . 109.3(3) ?
Si3 C3 In2 . . 122.8(2) ?
Si4 C4 In2 . . 120.8(2) ?
Si5 C5 In1 . . 117.3(2) ?
Si6 C6 In1 . . 122.1(2) ?
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
In1 C6 . 2.147(4) yes
In1 C5 . 2.158(4) yes
In1 O1 . 2.163(2) yes
In1 O2 . 2.168(2) yes
In2 C4 . 2.149(4) yes
In2 C3 . 2.154(4) yes
In2 O2 . 2.180(3) yes
In2 O1 . 2.182(2) yes
O1 Si1 . 1.642(2) ?
O2 Si2 . 1.645(2) ?
Si1 C12 . 1.863(4) ?
Si1 C11 . 1.865(4) ?
Si1 C13 . 1.865(4) ?
Si2 C22 . 1.854(4) ?
Si2 C21 . 1.859(4) ?
Si2 C23 . 1.870(4) ?
Si3 C3 . 1.851(4) ?
Si3 C33 . 1.864(4) ?
Si3 C31 . 1.869(5) ?
Si3 C32 . 1.873(4) ?
Si4 C4 . 1.855(4) ?
Si4 C42 . 1.862(5) ?
Si4 C41 . 1.863(4) ?
Si4 C43 . 1.864(4) ?
Si5 C5 . 1.847(4) ?
Si5 C51 . 1.858(5) ?
Si5 C53 . 1.865(4) ?
Si5 C52 . 1.874(4) ?
Si6 C63 . 1.855(4) ?
Si6 C6 . 1.859(4) ?
Si6 C62 . 1.860(5) ?
Si6 C61 . 1.865(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652134
