data_2014671
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m51
_journal_page_last  m54
_publ_section_title
;
3,3-Dimethyl-3-germylpropionic acid derivatives
;
loop_
_publ_author_name
  'Parvez, Masood'
  'Khosa, Kaleem M.'
  'Mazhar, Muhammad'
  'Ali, Saqib'
  'Sohail, Manzar'
_chemical_name_common
;
3,3-dimethyl-3-(tri-p-tolylgermyl)propionic acid
;
_chemical_formula_moiety  'C26 H30 Ge O2'
_chemical_formula_sum  'C26 H30 Ge O2'
_chemical_formula_iupac  '[Ge (C7 H7)3 (C5 H9 O2)]'
_chemical_formula_weight  447.09
_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  20.041(3)
_cell_length_b  9.370(2)
_cell_length_c  12.816(5)
_cell_angle_alpha  90.00
_cell_angle_beta  108.436(9)
_cell_angle_gamma  90.00
_cell_volume  2283.1(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.301
_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
  Ge1 0.256174(14) -0.04353(3) 0.43781(2) 0.02532(10) Uani d . 1 . . Ge
  O1 0.46558(10) -0.1580(2) 0.53763(18) 0.0462(5) Uani d . 1 . . O
  H1 0.4981 -0.0973 0.5544 0.069 Uiso calc R 1 . . H
  O2 0.43144(10) -0.0265(2) 0.38483(17) 0.0403(5) Uani d . 1 . . O
  C1 0.42372(14) -0.1310(3) 0.4415(2) 0.0316(6) Uani d . 1 . . C
  C2 0.36389(14) -0.2324(3) 0.3952(2) 0.0335(6) Uani d . 1 . . C
  H2A 0.3836 -0.3301 0.4016 0.040 Uiso calc R 1 . . H
  H2B 0.3431 -0.2115 0.3158 0.040 Uiso calc R 1 . . H
  C3 0.30357(13) -0.2328(2) 0.4464(2) 0.0273(6) Uani d . 1 . . C
  C4 0.25006(14) -0.3417(3) 0.3779(3) 0.0393(7) Uani d . 1 . . C
  H4A 0.2300 -0.3063 0.3024 0.059 Uiso calc R 1 . . H
  H4B 0.2124 -0.3550 0.4105 0.059 Uiso calc R 1 . . H
  H4C 0.2737 -0.4330 0.3771 0.059 Uiso calc R 1 . . H
  C5 0.33039(14) -0.2811(3) 0.5670(2) 0.0344(7) Uani d . 1 . . C
  H5A 0.3515 -0.3761 0.5714 0.052 Uiso calc R 1 . . H
  H5B 0.2910 -0.2847 0.5967 0.052 Uiso calc R 1 . . H
  H5C 0.3657 -0.2133 0.6097 0.052 Uiso calc R 1 . . H
  C6 0.32253(13) 0.1073(3) 0.5099(2) 0.0253(6) Uani d . 1 . . C
  C7 0.35878(14) 0.1060(3) 0.6225(2) 0.0314(6) Uani d . 1 . . C
  H7 0.3492 0.0324 0.6666 0.038 Uiso calc R 1 . . H
  C8 0.40845(14) 0.2089(3) 0.6719(2) 0.0345(7) Uani d . 1 . . C
  H8 0.4320 0.2047 0.7489 0.041 Uiso calc R 1 . . H
  C9 0.42403(13) 0.3178(3) 0.6103(2) 0.0301(6) Uani d . 1 . . C
  C10 0.38756(14) 0.3214(3) 0.4990(2) 0.0330(7) Uani d . 1 . . C
  H10 0.3973 0.3953 0.4553 0.040 Uiso calc R 1 . . H
  C11 0.33700(13) 0.2197(3) 0.4494(2) 0.0291(6) Uani d . 1 . . C
  H11 0.3120 0.2270 0.3731 0.035 Uiso calc R 1 . . H
  C12 0.47945(15) 0.4284(3) 0.6630(3) 0.0421(8) Uani d . 1 . . C
  H12A 0.4616 0.4929 0.7083 0.063 Uiso calc R 1 . . H
  H12B 0.4906 0.4833 0.6056 0.063 Uiso calc R 1 . . H
  H12C 0.5220 0.3807 0.7094 0.063 Uiso calc R 1 . . H
  C13 0.21189(14) 0.0081(2) 0.2838(2) 0.0273(6) Uani d . 1 . . C
  C14 0.25233(14) 0.0358(2) 0.2144(2) 0.0286(6) Uani d . 1 . . C
  H14 0.3021 0.0288 0.2425 0.034 Uiso calc R 1 . . H
  C15 0.22060(16) 0.0730(3) 0.1056(2) 0.0337(7) Uani d . 1 . . C
  H15 0.2491 0.0918 0.0604 0.040 Uiso calc R 1 . . H
  C16 0.14814(17) 0.0836(3) 0.0608(2) 0.0398(7) Uani d . 1 . . C
  C17 0.10787(16) 0.0556(3) 0.1286(3) 0.0443(8) Uani d . 1 . . C
  H17 0.0581 0.0610 0.0995 0.053 Uiso calc R 1 . . H
  C18 0.13918(15) 0.0197(3) 0.2382(2) 0.0375(7) Uani d . 1 . . C
  H18 0.1104 0.0026 0.2832 0.045 Uiso calc R 1 . . H
  C19 0.11449(19) 0.1242(4) -0.0583(3) 0.0599(10) Uani d . 1 . . C
  H19A 0.0643 0.1007 -0.0812 0.090 Uiso calc R 1 . . H
  H19B 0.1371 0.0715 -0.1040 0.090 Uiso calc R 1 . . H
  H19C 0.1202 0.2270 -0.0671 0.090 Uiso calc R 1 . . H
  C20 0.18446(13) -0.0569(2) 0.5111(2) 0.0278(6) Uani d . 1 . . C
  C21 0.18119(15) 0.0430(3) 0.5883(2) 0.0341(6) Uani d . 1 . . C
  H21 0.2152 0.1172 0.6065 0.041 Uiso calc R 1 . . H
  C22 0.13013(15) 0.0394(3) 0.6407(3) 0.0398(7) Uani d . 1 . . C
  H22 0.1301 0.1109 0.6932 0.048 Uiso calc R 1 . . H
  C23 0.07977(15) -0.0657(3) 0.6177(2) 0.0379(7) Uani d . 1 . . C
  C24 0.08188(17) -0.1667(3) 0.5404(3) 0.0564(10) Uani d . 1 . . C
  H24 0.0480 -0.2413 0.5232 0.068 Uiso calc R 1 . . H
  C25 0.13267(16) -0.1617(3) 0.4870(3) 0.0497(9) Uani d . 1 . . C
  H25 0.1319 -0.2316 0.4329 0.060 Uiso calc R 1 . . H
  C26 0.02396(17) -0.0722(4) 0.6738(3) 0.0563(9) Uani d . 1 . . C
  H26A 0.0362 -0.1465 0.7306 0.084 Uiso calc R 1 . . H
  H26B -0.0216 -0.0946 0.6194 0.084 Uiso calc R 1 . . H
  H26C 0.0211 0.0203 0.7079 0.084 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
  Ge1 0.02497(17) 0.02528(15) 0.02687(17) -0.00194(12) 0.00986(12)
  -0.00123(12)
  O1 0.0330(12) 0.0532(13) 0.0479(14) -0.0101(9) 0.0063(11) 0.0128(11)
  O2 0.0346(12) 0.0436(11) 0.0435(13) -0.0022(9) 0.0134(10) 0.0122(10)
  C1 0.0279(15) 0.0371(15) 0.0333(17) 0.0056(12) 0.0147(14) 0.0018(13)
  C2 0.0350(16) 0.0307(14) 0.0352(17) 0.0016(12) 0.0115(14) -0.0025(12)
  C3 0.0261(14) 0.0273(13) 0.0308(16) -0.0026(11) 0.0124(12) -0.0017(11)
  C4 0.0372(17) 0.0310(15) 0.048(2) -0.0032(12) 0.0108(15) -0.0056(13)
  C5 0.0350(16) 0.0327(14) 0.0374(18) -0.0013(12) 0.0141(14) 0.0044(12)
  C6 0.0233(14) 0.0258(13) 0.0284(16) 0.0019(10) 0.0105(12) -0.0025(11)
  C7 0.0354(16) 0.0281(13) 0.0315(17) 0.0020(12) 0.0117(13) 0.0028(12)
  C8 0.0320(16) 0.0345(15) 0.0306(17) 0.0032(12) 0.0007(13) -0.0035(12)
  C9 0.0246(14) 0.0276(14) 0.0389(18) 0.0019(11) 0.0115(13) -0.0072(12)
  C10 0.0372(17) 0.0276(14) 0.0378(18) -0.0048(12) 0.0171(14) -0.0017(12)
  C11 0.0314(15) 0.0314(14) 0.0251(15) -0.0015(11) 0.0099(13) -0.0018(11)
  C12 0.0345(17) 0.0406(16) 0.051(2) -0.0071(13) 0.0124(15) -0.0137(14)
  C13 0.0314(15) 0.0201(12) 0.0298(16) -0.0009(10) 0.0089(13) -0.0014(10)
  C14 0.0292(15) 0.0279(13) 0.0281(16) 0.0028(11) 0.0080(12) -0.0002(12)
  C15 0.0456(18) 0.0275(14) 0.0309(17) 0.0047(12) 0.0162(15) -0.0010(11)
  C16 0.051(2) 0.0341(15) 0.0289(17) 0.0104(13) 0.0047(15) -0.0035(12)
  C17 0.0291(17) 0.0557(19) 0.0395(19) 0.0100(14) -0.0014(15) -0.0031(15)
  C18 0.0305(16) 0.0439(16) 0.0402(19) -0.0015(13) 0.0145(14) -0.0031(14)
  C19 0.070(2) 0.066(2) 0.034(2) 0.0209(19) 0.0023(18) 0.0023(17)
  C20 0.0253(14) 0.0291(13) 0.0290(15) 0.0009(11) 0.0088(12) 0.0023(11)
  C21 0.0335(16) 0.0353(15) 0.0380(17) -0.0062(12) 0.0177(14) -0.0032(13)
  C22 0.0427(18) 0.0412(16) 0.0407(19) 0.0004(14) 0.0207(15) -0.0074(14)
  C23 0.0324(16) 0.0487(17) 0.0369(18) -0.0012(13) 0.0172(14) 0.0038(14)
  C24 0.048(2) 0.058(2) 0.076(3) -0.0225(16) 0.037(2) -0.0198(18)
  C25 0.0447(19) 0.0510(19) 0.064(2) -0.0178(15) 0.0328(18) -0.0253(17)
  C26 0.046(2) 0.081(2) 0.054(2) -0.0111(17) 0.0325(18) -0.0062(18)
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
  Ge1 C13 . 1.952(3) y
  Ge1 C20 . 1.954(3) y
  Ge1 C6 . 1.960(2) y
  Ge1 C3 . 1.999(2) y
  O1 C1 . 1.278(3) y
  O1 H1 . 0.8400 ?
  O2 C1 . 1.257(3) y
  C1 C2 . 1.497(4) ?
  C2 C3 . 1.547(4) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C5 . 1.534(4) ?
  C3 C4 . 1.538(3) ?
  C4 H4A . 0.9800 ?
  C4 H4B . 0.9800 ?
  C4 H4C . 0.9800 ?
  C5 H5A . 0.9800 ?
  C5 H5B . 0.9800 ?
  C5 H5C . 0.9800 ?
  C6 C11 . 1.392(3) ?
  C6 C7 . 1.394(4) ?
  C7 C8 . 1.387(4) ?
  C7 H7 . 0.9500 ?
  C8 C9 . 1.385(4) ?
  C8 H8 . 0.9500 ?
  C9 C10 . 1.382(4) ?
  C9 C12 . 1.513(4) ?
  C10 C11 . 1.390(3) ?
  C10 H10 . 0.9500 ?
  C11 H11 . 0.9500 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  C13 C18 . 1.392(4) ?
  C13 C14 . 1.404(4) ?
  C14 C15 . 1.382(4) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.386(4) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.385(4) ?
  C16 C19 . 1.510(4) ?
  C17 C18 . 1.387(4) ?
  C17 H17 . 0.9500 ?
  C18 H18 . 0.9500 ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C19 H19C . 0.9800 ?
  C20 C21 . 1.379(4) ?
  C20 C25 . 1.391(4) ?
  C21 C22 . 1.390(4) ?
  C21 H21 . 0.9500 ?
  C22 C23 . 1.374(4) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.381(4) ?
  C23 C26 . 1.510(4) ?
  C24 C25 . 1.395(4) ?
  C24 H24 . 0.9500 ?
  C25 H25 . 0.9500 ?
  C26 H26A . 0.9800 ?
  C26 H26B . 0.9800 ?
  C26 H26C . 0.9800 ?