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#$Date: 2016-03-26 03:13:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106908.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_7106908
loop_
_publ_author_name
'Bryan Carlson'
'Adelia J. A. Aquino'
'Louisa J. Hope-Weeks'
'Bruce Whittlesey'
'Brian McNerney'
'William L. Hase'
'Clemens Krempner'
_publ_section_title
;
 Homoleptic tris(methoxydimethylsilyl)silanides of the alkaline earth
 metals: first zwitterionic silanides with two naked silyl anions
;
_journal_name_full               Chem.Commun.
_journal_page_first              11089
_journal_paper_doi               10.1039/c1cc13933a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C18 H54 O6 Si8 Sr'
_chemical_formula_weight         678.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8439(16)
_cell_length_b                   12.8565(12)
_cell_length_c                   16.9429(16)
_cell_measurement_temperature    150(2)
_cell_volume                     3669.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13774
_diffrn_reflns_theta_full        22.57
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  0.6305
_exptl_absorpt_correction_T_min  0.3908
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+11.5346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1044
_reflns_number_total             1259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13933a.txt
_cod_data_source_block           cksrcmcabrw
_cod_database_code               7106908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x+1, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x-1/2, -y, z-1/2'
'x-1/2, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'
'x, y+1/2, -z-1/2'
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
Sr1 Sr 0.5000 0.5000 0.5000 0.0392(3) Uani 1 4 d S
Si1 Si 0.5000 0.70057(12) 0.65784(9) 0.0591(5) Uani 1 2 d S
Si2 Si 0.5000 0.77559(15) 0.53410(13) 0.0748(8) Uani 0.824(3) 2 d SP
Si3 Si 0.61070(10) 0.59713(11) 0.66614(8) 0.0582(5) Uani 0.824(3) 1 d P
O2 O 0.5000 0.6867(4) 0.4602(3) 0.0737(17) Uani 0.824(3) 2 d SP
O3 O 0.6145(2) 0.5032(3) 0.5959(2) 0.0677(11) Uani 0.824(3) 1 d P
C20 C 0.5000 0.7182(10) 0.3792(7) 0.106(5) Uani 0.824(3) 2 d SP
C21 C 0.5889(8) 0.8583(10) 0.5159(7) 0.108(5) Uani 0.824(3) 1 d P
H21A H 0.6363 0.8142 0.5130 0.162 Uiso 0.824(3) 1 calc PR
H21B H 0.5948 0.9083 0.5591 0.162 Uiso 0.824(3) 1 calc PR
H21C H 0.5823 0.8957 0.4659 0.162 Uiso 0.824(3) 1 calc PR
C30 C 0.6786(4) 0.4267(6) 0.5913(4) 0.112(3) Uani 0.824(3) 1 d P
H30A H 0.7297 0.4628 0.5883 0.168 Uiso 0.824(3) 1 calc PR
H30B H 0.6715 0.3836 0.5441 0.168 Uiso 0.824(3) 1 calc PR
H30C H 0.6774 0.3824 0.6383 0.168 Uiso 0.824(3) 1 calc PR
C31 C 0.7027(7) 0.6758(10) 0.6543(6) 0.087(3) Uani 0.824(3) 1 d P
H31A H 0.7488 0.6341 0.6699 0.131 Uiso 0.824(3) 1 calc PR
H31B H 0.6994 0.7378 0.6878 0.131 Uiso 0.824(3) 1 calc PR
H31C H 0.7082 0.6969 0.5990 0.131 Uiso 0.824(3) 1 calc PR
C32 C 0.6172(6) 0.5277(7) 0.7626(6) 0.069(3) Uani 0.824(3) 1 d P
H32A H 0.5733 0.4780 0.7670 0.104 Uiso 0.824(3) 1 calc PR
H32B H 0.6139 0.5783 0.8058 0.104 Uiso 0.824(3) 1 calc PR
H32C H 0.6679 0.4904 0.7658 0.104 Uiso 0.824(3) 1 calc PR
Si29 Si 0.5000 0.5318(6) 0.7095(4) 0.043(2) Uani 0.176(3) 2 d SP
Si39 Si 0.6100(4) 0.7161(4) 0.5784(4) 0.048(2) Uani 0.176(3) 1 d P
O29 O 0.5000 0.4400(14) 0.6373(10) 0.049(6) Uani 0.176(3) 2 d SP
O39 O 0.6133(8) 0.6265(11) 0.5056(8) 0.047(4) Uani 0.176(3) 1 d P
H20B H 0.543(5) 0.764(7) 0.371(6) 0.18(4) Uiso 0.824(3) 1 d P
C209 C 0.5000 0.325(3) 0.6559(14) 0.100(10) Uani 0.351(5) 2 d SP
C219 C 0.590(3) 0.498(3) 0.771(2) 0.047(10) Uani 0.176(3) 1 d P
C319 C 0.616(2) 0.849(4) 0.532(2) 0.037(8) Uani 0.176(3) 1 d P
C329 C 0.709(3) 0.701(4) 0.628(2) 0.054(10) Uani 0.176(3) 1 d P
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'
Sr Sr -1.5307 3.2498 '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
O29 Sr1 O29 179.999(1) . 9_666
O29 Sr1 O2 56.0(4) . 9_666
O29 Sr1 O2 124.0(4) 9_666 9_666
O29 Sr1 O2 124.0(4) . .
O29 Sr1 O2 56.0(4) 9_666 .
O2 Sr1 O2 180.0 9_666 .
O29 Sr1 O39 99.7(4) . .
O29 Sr1 O39 80.3(4) 9_666 .
O2 Sr1 O39 127.9(3) 9_666 .
O2 Sr1 O39 52.1(3) . .
O29 Sr1 O39 80.3(4) . 9_666
O29 Sr1 O39 99.7(4) 9_666 9_666
O2 Sr1 O39 52.1(3) 9_666 9_666
O2 Sr1 O39 127.9(3) . 9_666
O39 Sr1 O39 179.999(1) . 9_666
O29 Sr1 O39 99.7(4) . 10_655
O29 Sr1 O39 80.3(4) 9_666 10_655
O2 Sr1 O39 127.9(3) 9_666 10_655
O2 Sr1 O39 52.1(3) . 10_655
O39 Sr1 O39 99.0(7) . 10_655
O39 Sr1 O39 81.0(7) 9_666 10_655
O29 Sr1 O39 80.3(4) . 2_566
O29 Sr1 O39 99.7(4) 9_666 2_566
O2 Sr1 O39 52.1(3) 9_666 2_566
O2 Sr1 O39 127.9(3) . 2_566
O39 Sr1 O39 81.0(7) . 2_566
O39 Sr1 O39 99.0(7) 9_666 2_566
O39 Sr1 O39 180.000(2) 10_655 2_566
O29 Sr1 O3 52.67(15) . .
O29 Sr1 O3 127.33(15) 9_666 .
O2 Sr1 O3 80.88(11) 9_666 .
O2 Sr1 O3 99.12(11) . .
O39 Sr1 O3 51.9(3) . .
O39 Sr1 O3 128.1(3) 9_666 .
O39 Sr1 O3 123.1(3) 10_655 .
O39 Sr1 O3 56.9(3) 2_566 .
O29 Sr1 O3 127.33(15) . 9_666
O29 Sr1 O3 52.67(15) 9_666 9_666
O2 Sr1 O3 99.12(11) 9_666 9_666
O2 Sr1 O3 80.88(11) . 9_666
O39 Sr1 O3 128.1(3) . 9_666
O39 Sr1 O3 51.9(3) 9_666 9_666
O39 Sr1 O3 56.9(3) 10_655 9_666
O39 Sr1 O3 123.1(3) 2_566 9_666
O3 Sr1 O3 180.0 . 9_666
O29 Sr1 O3 52.67(15) . 10_655
O29 Sr1 O3 127.33(15) 9_666 10_655
O2 Sr1 O3 80.88(11) 9_666 10_655
O2 Sr1 O3 99.12(11) . 10_655
O39 Sr1 O3 123.1(3) . 10_655
O39 Sr1 O3 56.9(3) 9_666 10_655
O39 Sr1 O3 51.9(3) 10_655 10_655
O39 Sr1 O3 128.1(3) 2_566 10_655
O3 Sr1 O3 99.75(17) . 10_655
O3 Sr1 O3 80.25(17) 9_666 10_655
O29 Sr1 O3 127.33(15) . 2_566
O29 Sr1 O3 52.67(15) 9_666 2_566
O2 Sr1 O3 99.12(11) 9_666 2_566
O2 Sr1 O3 80.88(11) . 2_566
O39 Sr1 O3 56.9(3) . 2_566
O39 Sr1 O3 123.1(3) 9_666 2_566
O39 Sr1 O3 128.1(3) 10_655 2_566
O39 Sr1 O3 51.9(3) 2_566 2_566
O3 Sr1 O3 80.25(17) . 2_566
O3 Sr1 O3 99.75(17) 9_666 2_566
O3 Sr1 O3 180.0 10_655 2_566
Si3 Si1 Si3 108.71(10) 10_655 .
Si3 Si1 Si39 55.35(15) 10_655 10_655
Si3 Si1 Si39 137.84(16) . 10_655
Si3 Si1 Si39 137.84(16) 10_655 .
Si3 Si1 Si39 55.35(15) . .
Si39 Si1 Si39 107.4(3) 10_655 .
Si3 Si1 Si2 107.33(6) 10_655 .
Si3 Si1 Si2 107.33(6) . .
Si39 Si1 Si2 55.36(14) 10_655 .
Si39 Si1 Si2 55.36(14) . .
Si3 Si1 Si29 55.91(6) 10_655 .
Si3 Si1 Si29 55.91(6) . .
Si39 Si1 Si29 107.44(18) 10_655 .
Si39 Si1 Si29 107.44(18) . .
Si2 Si1 Si29 136.7(2) . .
O2 Si2 C21 105.2(4) . 10_655
O2 Si2 C21 105.2(4) . .
C21 Si2 C21 107.0(8) 10_655 .
O2 Si2 Si39 91.0(2) . 10_655
C21 Si2 Si39 64.3(4) 10_655 10_655
C21 Si2 Si39 163.4(5) . 10_655
O2 Si2 C319 106.4(13) . 10_655
C21 Si2 C319 12.9(11) 10_655 10_655
C21 Si2 C319 118.2(10) . 10_655
Si39 Si2 C319 51.8(11) 10_655 10_655
O2 Si2 Si1 112.90(18) . .
C21 Si2 Si1 112.9(3) 10_655 .
C21 Si2 Si1 112.9(3) . .
Si39 Si2 Si1 62.10(18) 10_655 .
C319 Si2 Si1 101.3(9) 10_655 .
O3 Si3 C31 106.3(4) . .
O3 Si3 C32 105.8(4) . .
C31 Si3 C32 107.8(4) . .
O3 Si3 Si1 113.56(15) . .
C31 Si3 Si1 110.8(4) . .
C32 Si3 Si1 112.3(4) . .
C20 O2 Si2 121.2(6) . .
C20 O2 Sr1 122.1(6) . .
Si2 O2 Sr1 116.7(2) . .
C30 O3 Si3 122.9(4) . .
C30 O3 Sr1 121.3(3) . .
Si3 O3 Sr1 115.79(18) . .
C209 C20 O2 120(2) 9_666 .
O29 Si29 C219 103.8(16) . 10_655
O29 Si29 C219 103.8(15) . .
C219 Si29 C219 107(2) 10_655 .
O29 Si29 C32 106.4(4) . 10_655
C219 Si29 C32 15.4(9) 10_655 10_655
C219 Si29 C32 119.7(13) . 10_655
O29 Si29 Si3 91.5(4) . 10_655
C219 Si29 Si3 65.6(10) 10_655 10_655
C219 Si29 Si3 164.4(16) . 10_655
C32 Si29 Si3 50.9(2) 10_655 10_655
O29 Si29 Si1 112.1(7) . .
C219 Si29 Si1 114.7(9) 10_655 .
C219 Si29 Si1 114.7(9) . .
C32 Si29 Si1 100.2(3) 10_655 .
Si3 Si29 Si1 61.00(18) 10_655 .
O39 Si39 C319 108.3(15) . .
O39 Si39 C329 103.1(18) . .
C319 Si39 C329 103.7(16) . .
O39 Si39 Si1 113.3(5) . .
C319 Si39 Si1 111.3(11) . .
C329 Si39 Si1 116.4(12) . .
C209 O29 Si29 122.0(15) . .
C209 O29 Sr1 120.3(14) . .
Si29 O29 Sr1 117.7(9) . .
Si39 O39 Sr1 116.4(7) . .
C20 C209 O29 121(3) 9_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O29 2.451(17) .
Sr1 O29 2.452(17) 9_666
Sr1 O2 2.493(4) 9_666
Sr1 O2 2.493(4) .
Sr1 O39 2.509(13) .
Sr1 O39 2.509(13) 9_666
Sr1 O39 2.509(13) 10_655
Sr1 O39 2.509(13) 2_566
Sr1 O3 2.521(4) .
Sr1 O3 2.521(4) 9_666
Sr1 O3 2.521(4) 10_655
Sr1 O3 2.521(4) 2_566
Si1 Si3 2.2946(18) 10_655
Si1 Si3 2.2946(18) .
Si1 Si39 2.298(7) 10_655
Si1 Si39 2.298(7) .
Si1 Si2 2.308(3) .
Si1 Si29 2.339(8) .
Si2 O2 1.695(5) .
Si2 C21 1.861(13) 10_655
Si2 C21 1.861(13) .
Si2 Si39 2.140(6) 10_655
Si2 C319 2.16(4) 10_655
Si3 O3 1.697(3) .
Si3 C31 1.861(10) .
Si3 C32 1.866(9) .
O2 C20 1.431(11) .
O3 C30 1.463(7) .
C20 C209 0.81(2) 9_666
Si29 O29 1.699(19) .
Si29 C219 1.90(4) 10_655
Si29 C219 1.90(4) .
Si29 C32 2.171(11) 10_655
Si29 Si3 2.173(4) 10_655
Si39 O39 1.688(16) .
Si39 C319 1.88(4) .
Si39 C329 1.88(4) .
O29 C209 1.51(4) .
C209 C20 0.81(2) 9_666
