data_2014509
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m482
_journal_page_last  m483
_publ_section_title
;
Dibromotetra-\m~2~-methoxo-di-\m~3~-methoxo-hexakis(tetrahydrofuran-d~8~-
\kO)tetramagnesium
;
loop_
_publ_author_name
  'Walfort, Bernhard'
  'Yousef, Rushdi I.'
  "R\"uffer, Tobias"
  'Steinborn, Dirk'
_chemical_formula_moiety  'C30 H18 Br2 D48 Mg4 O12'
_chemical_formula_sum  'C30 H18 Br2 D48 Mg4 O12'
_chemical_formula_iupac  '[Mg4 Br2 (C H3 O)6 (C4 D8 O1)6]'
_chemical_formula_weight  924.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y+1/2, z+1/2'
_cell_length_a  8.4836(4)
_cell_length_b  18.9094(9)
_cell_length_c  12.8907(6)
_cell_angle_alpha  90.00
_cell_angle_beta  97.4570(10)
_cell_angle_gamma  90.00
_cell_volume  2050.43(17)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.497
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Br1 0.27721(3) 0.405228(15) 0.68375(2) 0.04558(10) Uani d . 1 . . Br
  Mg2 0.45363(8) 0.57885(4) 0.95620(5) 0.02374(15) Uani d . 1 . . Mg
  Mg1 0.50196(8) 0.45599(4) 0.81074(5) 0.02684(16) Uani d . 1 . . Mg
  O1 0.5342(2) 0.55901(8) 0.81879(11) 0.0325(3) Uani d . 1 . . O
  C1 0.5294(4) 0.60039(15) 0.7317(2) 0.0535(8) Uani d . 1 . . C
  H1A 0.6358 0.6095 0.7174 0.064 Uiso calc R 1 . . H
  H1B 0.4778 0.6443 0.7433 0.064 Uiso calc R 1 . . H
  H1C 0.4713 0.5764 0.6732 0.064 Uiso calc R 1 . . H
  O2 0.37570(16) 0.47264(7) 0.93847(11) 0.0244(3) Uani d . 1 . . O
  C2 0.2138(2) 0.45762(12) 0.94659(19) 0.0330(5) Uani d . 1 . . C
  H2A 0.1797 0.4180 0.9028 0.040 Uiso calc R 1 . . H
  H2B 0.1498 0.4981 0.9245 0.040 Uiso calc R 1 . . H
  H2C 0.2023 0.4466 1.0179 0.040 Uiso calc R 1 . . H
  O3 0.35780(18) 0.59838(8) 1.08700(12) 0.0312(3) Uani d . 1 . . O
  C3 0.2205(4) 0.63500(17) 1.0980(2) 0.0549(8) Uani d . 1 . . C
  H3A 0.1996 0.6321 1.1693 0.066 Uiso calc R 1 . . H
  H3B 0.1332 0.6148 1.0529 0.066 Uiso calc R 1 . . H
  H3C 0.2331 0.6837 1.0795 0.066 Uiso calc R 1 . . H
  O4 0.2549(2) 0.63660(9) 0.86328(14) 0.0403(4) Uani d . 1 . . O
  C4 0.2335(4) 0.71230(14) 0.8525(2) 0.0509(7) Uani d . 1 . . C
  H4A 0.3244 0.7337 0.8262 0.061 Uiso calc R 1 . . H
  H4B 0.2213 0.7335 0.9195 0.061 Uiso calc R 1 . . H
  C5 0.0853(4) 0.72281(16) 0.7763(2) 0.0552(7) Uani d . 1 . . C
  H5A -0.0090 0.7230 0.8115 0.066 Uiso calc R 1 . . H
  H5B 0.0899 0.7665 0.7374 0.066 Uiso calc R 1 . . H
  C6 0.0886(5) 0.65939(18) 0.7062(3) 0.0716(10) Uani d . 1 . . C
  H6A 0.1615 0.6662 0.6550 0.086 Uiso calc R 1 . . H
  H6B -0.0164 0.6487 0.6703 0.086 Uiso calc R 1 . . H
  C7 0.1462(4) 0.60231(16) 0.7836(3) 0.0645(10) Uani d . 1 . . C
  H7A 0.0578 0.5817 0.8137 0.077 Uiso calc R 1 . . H
  H7B 0.1998 0.5652 0.7498 0.077 Uiso calc R 1 . . H
  O5 0.57503(19) 0.68104(8) 0.97351(12) 0.0324(3) Uani d . 1 A . O
  C8 0.7007(3) 0.70616(13) 0.9175(2) 0.0405(6) Uani d . 1 A . C
  H8A 0.6590 0.7383 0.8619 0.049 Uiso calc R 1 . . H
  H8B 0.7525 0.6669 0.8871 0.049 Uiso calc R 1 . . H
  C9 0.8164(3) 0.74417(14) 0.9984(2) 0.0461(6) Uani d DU 1 . . C
  H9A 0.9144 0.7175 1.0134 0.055 Uiso calc PR 0.343(18) A 1 H
  H9B 0.8411 0.7908 0.9736 0.055 Uiso calc PR 0.343(18) A 1 H
  H9C 0.8879 0.7113 1.0385 0.055 Uiso calc PR 0.657(18) A 2 H
  H9D 0.8780 0.7793 0.9663 0.055 Uiso calc PR 0.657(18) A 2 H
  C10A 0.7326(14) 0.7496(10) 1.0951(12) 0.061(4) Uani d PDU 0.343(18) A 1 C
  H10A 0.7839 0.7196 1.1504 0.074 Uiso calc PR 0.343(18) A 1 H
  H10B 0.7345 0.7980 1.1203 0.074 Uiso calc PR 0.343(18) A 1 H
  C11 0.5707(4) 0.72675(15) 1.0635(2) 0.0513(7) Uani d DU 1 . . C
  H11A 0.5022 0.7671 1.0451 0.062 Uiso calc PR 0.343(18) A 1 H
  H11B 0.5307 0.7012 1.1199 0.062 Uiso calc PR 0.343(18) A 1 H
  H11C 0.5827 0.6990 1.1273 0.062 Uiso calc PR 0.657(18) A 2 H
  H11D 0.4698 0.7515 1.0582 0.062 Uiso calc PR 0.657(18) A 2 H
  C10B 0.7035(7) 0.7782(4) 1.0652(5) 0.0423(14) Uani d PDU 0.657(18) A 2 C
  H10C 0.7550 0.7856 1.1360 0.051 Uiso calc PR 0.657(18) A 2 H
  H10D 0.6655 0.8233 1.0361 0.051 Uiso calc PR 0.657(18) A 2 H
  O6 0.6659(2) 0.44822(10) 0.69411(12) 0.0414(4) Uani d . 1 . . O
  C12 0.6437(4) 0.41772(17) 0.5911(2) 0.0548(8) Uani d . 1 . . C
  H12A 0.5515 0.4382 0.5494 0.066 Uiso calc R 1 . . H
  H12B 0.6286 0.3670 0.5950 0.066 Uiso calc R 1 . . H
  C13 0.7937(4) 0.4345(2) 0.5436(2) 0.0631(9) Uani d . 1 . . C
  H13A 0.8679 0.3952 0.5524 0.076 Uiso calc R 1 . . H
  H13B 0.7695 0.4451 0.4696 0.076 Uiso calc R 1 . . H
  C14 0.8604(3) 0.49822(18) 0.6035(2) 0.0529(7) Uani d . 1 . . C
  H14A 0.9745 0.5018 0.6033 0.064 Uiso calc R 1 . . H
  H14B 0.8102 0.5414 0.5753 0.064 Uiso calc R 1 . . H
  C15 0.8201(3) 0.48328(18) 0.7103(2) 0.0507(7) Uani d . 1 . . C
  H15A 0.8995 0.4528 0.7484 0.061 Uiso calc R 1 . . H
  H15B 0.8140 0.5268 0.7494 0.061 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Br1 0.04077(15) 0.05488(17) 0.03910(15) -0.00895(11) -0.00236(10)
  -0.01575(11)
  Mg2 0.0241(3) 0.0245(3) 0.0232(3) -0.0010(3) 0.0055(3) -0.0003(3)
  Mg1 0.0293(4) 0.0285(4) 0.0233(3) -0.0043(3) 0.0056(3) -0.0035(3)
  O1 0.0415(9) 0.0308(8) 0.0261(7) -0.0059(7) 0.0078(6) -0.0027(6)
  C1 0.079(2) 0.0448(15) 0.0410(14) -0.0151(14) 0.0244(14) -0.0071(12)
  O2 0.0191(6) 0.0272(7) 0.0272(7) -0.0023(5) 0.0042(5) -0.0004(6)
  C2 0.0221(10) 0.0366(12) 0.0411(12) -0.0022(8) 0.0068(9) 0.0032(10)
  O3 0.0307(8) 0.0328(8) 0.0319(8) 0.0048(6) 0.0110(6) -0.0005(6)
  C3 0.0526(17) 0.0576(18) 0.0602(18) 0.0153(14) 0.0290(14) 0.0126(14)
  O4 0.0401(9) 0.0331(9) 0.0440(10) 0.0033(7) -0.0086(7) 0.0037(7)
  C4 0.0568(17) 0.0350(13) 0.0583(17) 0.0077(12) -0.0022(13) 0.0038(12)
  C5 0.0555(17) 0.0496(16) 0.0604(18) 0.0108(13) 0.0066(14) 0.0186(14)
  C6 0.081(2) 0.060(2) 0.065(2) 0.0195(18) -0.0274(18) 0.0013(16)
  C7 0.0593(19) 0.0451(16) 0.078(2) 0.0022(14) -0.0342(17) 0.0012(15)
  O5 0.0356(8) 0.0275(8) 0.0353(8) -0.0071(6) 0.0089(7) -0.0057(6)
  C8 0.0464(14) 0.0346(12) 0.0433(13) -0.0120(10) 0.0164(11) -0.0010(10)
  C9 0.0368(13) 0.0406(14) 0.0605(17) -0.0067(11) 0.0050(12) -0.0034(12)
  C10A 0.056(6) 0.048(8) 0.078(8) -0.008(5) -0.002(5) -0.031(6)
  C11 0.0591(17) 0.0445(15) 0.0544(16) -0.0167(13) 0.0234(13) -0.0242(13)
  C10B 0.042(3) 0.035(3) 0.049(3) -0.004(2) 0.003(2) -0.014(2)
  O6 0.0408(9) 0.0602(11) 0.0256(8) -0.0126(8) 0.0134(7) -0.0101(8)
  C12 0.0652(19) 0.0684(19) 0.0337(13) -0.0140(15) 0.0177(13) -0.0218(13)
  C13 0.0607(19) 0.093(2) 0.0401(15) -0.0044(18) 0.0237(14) -0.0193(16)
  C14 0.0448(15) 0.078(2) 0.0395(14) -0.0075(14) 0.0170(12) 0.0030(14)
  C15 0.0384(14) 0.077(2) 0.0382(14) -0.0142(13) 0.0114(11) -0.0082(13)
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
  Br1 Mg1 . 2.5350(7) ?
  Mg2 O3 . 1.9989(16) ?
  Mg2 O1 . 2.0149(16) ?
  Mg2 O2 3_667 2.0923(15) ?
  Mg2 O2 . 2.1174(15) ?
  Mg2 O5 . 2.1874(16) ?
  Mg2 O4 . 2.2236(17) ?
  Mg2 Mg1 . 3.0464(10) ?
  Mg2 Mg1 3_667 3.0508(10) ?
  Mg2 Mg2 3_667 3.2489(13) ?
  Mg1 O3 3_667 1.9502(17) ?
  Mg1 O1 . 1.9681(17) ?
  Mg1 O2 . 2.1012(15) ?
  Mg1 O6 . 2.1818(17) ?
  Mg1 Mg2 3_667 3.0508(10) ?
  O1 C1 . 1.365(3) ?
  C1 H1A . 0.9600 ?
  C1 H1B . 0.9600 ?
  C1 H1C . 0.9600 ?
  O2 C2 . 1.420(2) ?
  O2 Mg2 3_667 2.0923(15) ?
  C2 H2A . 0.9600 ?
  C2 H2B . 0.9600 ?
  C2 H2C . 0.9600 ?
  O3 C3 . 1.378(3) ?
  O3 Mg1 3_667 1.9502(17) ?
  C3 H3A . 0.9600 ?
  C3 H3B . 0.9600 ?
  C3 H3C . 0.9600 ?
  O4 C7 . 1.442(3) ?
  O4 C4 . 1.447(3) ?
  C4 C5 . 1.505(4) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.503(5) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C7 . 1.508(4) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  O5 C8 . 1.444(3) ?
  O5 C11 . 1.451(3) ?
  C8 C9 . 1.517(4) ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 C10B . 1.512(6) ?
  C9 C10A . 1.516(12) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C9 H9C . 0.9700 ?
  C9 H9D . 0.9700 ?
  C10A C11 . 1.447(10) ?
  C10A H10A . 0.9700 ?
  C10A H10B . 0.9700 ?
  C11 C10B . 1.487(6) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C11 H11C . 0.9700 ?
  C11 H11D . 0.9700 ?
  C10B H10C . 0.9700 ?
  C10B H10D . 0.9700 ?
  O6 C12 . 1.437(3) ?
  O6 C15 . 1.457(3) ?
  C12 C13 . 1.516(4) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C14 . 1.502(5) ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 C15 . 1.488(4) ?
  C14 H14A . 0.9700 ?
  C14 H14B . 0.9700 ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?