#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:13:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106909.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_7106909
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 Mg O6 Si8'
_chemical_formula_weight         615.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8056(10)
_cell_length_b                   12.7931(13)
_cell_length_c                   13.7123(14)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.18
_cell_volume                     1712.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15332
_diffrn_reflns_theta_full        24.08
_diffrn_reflns_theta_max         24.08
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block/needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+1.3161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2041
_reflns_number_total             2727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13933a.txt
_cod_data_source_block           ljhw_krempner_9_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C -0.2108(4) 0.3757(3) 0.2727(3) 0.0488(10) Uani 1 1 d .
H1A H -0.2640 0.4334 0.2970 0.073 Uiso 1 1 calc R
H1B H -0.1962 0.3219 0.3235 0.073 Uiso 1 1 calc R
H1C H -0.2610 0.3455 0.2142 0.073 Uiso 1 1 calc R
C2 C 0.4031(3) 0.3110(2) 0.0893(3) 0.0444(9) Uani 1 1 d .
H2A H 0.3619 0.2820 0.0273 0.067 Uiso 1 1 calc R
H2B H 0.4343 0.2539 0.1336 0.067 Uiso 1 1 calc R
H2C H 0.4814 0.3551 0.0770 0.067 Uiso 1 1 calc R
C3 C -0.1714(3) 0.1692(2) 0.0780(2) 0.0406(9) Uani 1 1 d .
H3A H -0.2386 0.2212 0.0950 0.061 Uiso 1 1 calc R
H3B H -0.1587 0.1167 0.1301 0.061 Uiso 1 1 calc R
H3C H -0.2044 0.1351 0.0162 0.061 Uiso 1 1 calc R
C4 C 0.1005(3) 0.1378(2) 0.0017(2) 0.0315(8) Uani 1 1 d .
H4A H 0.0463 0.1103 -0.0565 0.047 Uiso 1 1 calc R
H4B H 0.1264 0.0802 0.0468 0.047 Uiso 1 1 calc R
H4C H 0.1832 0.1716 -0.0180 0.047 Uiso 1 1 calc R
C5 C 0.3732(4) 0.4728(3) 0.2424(3) 0.0500(10) Uani 1 1 d .
H5A H 0.4579 0.4969 0.2171 0.075 Uiso 1 1 calc R
H5B H 0.3956 0.4308 0.3015 0.075 Uiso 1 1 calc R
H5C H 0.3183 0.5334 0.2584 0.075 Uiso 1 1 calc R
C6 C 0.3104(3) 0.5441(3) 0.0181(3) 0.0528(11) Uani 1 1 d .
H6A H 0.3561 0.5870 0.0707 0.079 Uiso 1 1 calc R
H6B H 0.2656 0.5897 -0.0328 0.079 Uiso 1 1 calc R
H6C H 0.3783 0.5003 -0.0104 0.079 Uiso 1 1 calc R
C7 C -0.1709(4) 0.5936(3) 0.1596(3) 0.0543(11) Uani 1 1 d .
H7A H -0.2597 0.5646 0.1730 0.081 Uiso 1 1 calc R
H7B H -0.1829 0.6381 0.1012 0.081 Uiso 1 1 calc R
H7C H -0.1331 0.6352 0.2158 0.081 Uiso 1 1 calc R
C8 C -0.1073(4) 0.3022(3) -0.1125(2) 0.0527(11) Uani 1 1 d .
H8A H -0.0480 0.2535 -0.1440 0.079 Uiso 1 1 calc R
H8B H -0.1262 0.3633 -0.1548 0.079 Uiso 1 1 calc R
H8C H -0.1936 0.2673 -0.1019 0.079 Uiso 1 1 calc R
C9 C 0.0260(4) 0.5102(3) 0.3465(2) 0.0520(10) Uani 1 1 d .
H9A H 0.1048 0.5503 0.3282 0.078 Uiso 1 1 calc R
H9B H 0.0544 0.4660 0.4032 0.078 Uiso 1 1 calc R
H9C H -0.0460 0.5583 0.3632 0.078 Uiso 1 1 calc R
Mg1 Mg 0.0000 0.5000 0.0000 0.0188(3) Uani 1 2 d S
O1 O -0.0775(2) 0.50888(15) 0.14283(14) 0.0294(5) Uani 1 1 d .
O2 O 0.20879(18) 0.47837(14) 0.05741(14) 0.0273(5) Uani 1 1 d .
O3 O -0.0386(2) 0.33580(14) -0.01818(13) 0.0269(5) Uani 1 1 d .
Si1 Si -0.04145(10) 0.42590(7) 0.24107(6) 0.0310(2) Uani 1 1 d .
Si2 Si 0.27293(9) 0.39142(6) 0.14691(7) 0.0294(2) Uani 1 1 d .
Si3 Si 0.10585(9) 0.29267(6) 0.20986(6) 0.0267(2) Uani 1 1 d .
Si4 Si -0.00398(8) 0.23553(6) 0.06400(6) 0.0223(2) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si2 C2 H2A 109.5 . .
Si2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si4 C3 H3A 109.5 . .
Si4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si4 C4 H4A 109.5 . .
Si4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O2 C6 H6A 109.5 . .
O2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 Mg1 O2 180.0 3_565 .
O2 Mg1 O3 93.91(7) 3_565 3_565
O2 Mg1 O3 86.09(7) . 3_565
O2 Mg1 O3 86.09(7) 3_565 .
O2 Mg1 O3 93.91(7) . .
O3 Mg1 O3 180.0 3_565 .
O2 Mg1 O1 94.57(7) 3_565 3_565
O2 Mg1 O1 85.43(7) . 3_565
O3 Mg1 O1 94.77(7) 3_565 3_565
O3 Mg1 O1 85.23(7) . 3_565
O2 Mg1 O1 85.44(7) 3_565 .
O2 Mg1 O1 94.56(7) . .
O3 Mg1 O1 85.23(7) 3_565 .
O3 Mg1 O1 94.77(7) . .
O1 Mg1 O1 180.0 3_565 .
C7 O1 Si1 114.92(18) . .
C7 O1 Mg1 117.53(17) . .
Si1 O1 Mg1 127.54(10) . .
C6 O2 Si2 114.95(17) . .
C6 O2 Mg1 117.13(17) . .
Si2 O2 Mg1 127.92(10) . .
C8 O3 Si4 113.90(17) . .
C8 O3 Mg1 116.83(17) . .
Si4 O3 Mg1 129.25(10) . .
O1 Si1 C1 105.81(13) . .
O1 Si1 C9 106.23(13) . .
C1 Si1 C9 105.93(17) . .
O1 Si1 Si3 113.34(8) . .
C1 Si1 Si3 112.08(11) . .
C9 Si1 Si3 112.86(12) . .
O2 Si2 C2 105.71(13) . .
O2 Si2 C5 105.61(13) . .
C2 Si2 C5 105.45(16) . .
O2 Si2 Si3 113.29(7) . .
C2 Si2 Si3 113.28(11) . .
C5 Si2 Si3 112.79(13) . .
Si4 Si3 Si1 98.45(4) . .
Si4 Si3 Si2 98.02(4) . .
Si1 Si3 Si2 98.34(4) . .
O3 Si4 C4 106.34(12) . .
O3 Si4 C3 106.54(13) . .
C4 Si4 C3 105.47(14) . .
O3 Si4 Si3 112.33(7) . .
C4 Si4 Si3 112.21(10) . .
C3 Si4 Si3 113.40(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Si1 1.870(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 Si2 1.872(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 Si4 1.874(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 Si4 1.874(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 Si2 1.876(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 O2 1.447(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 O1 1.451(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 O3 1.465(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 Si1 1.873(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
Mg1 O2 2.1403(18) 3_565
Mg1 O2 2.1403(18) .
Mg1 O3 2.1448(18) 3_565
Mg1 O3 2.1448(18) .
Mg1 O1 2.1701(18) 3_565
Mg1 O1 2.1701(18) .
O1 Si1 1.725(2) .
O2 Si2 1.730(2) .
O3 Si4 1.7198(19) .
Si1 Si3 2.3005(12) .
Si2 Si3 2.3009(12) .
Si3 Si4 2.2988(11) .
