#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002111.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_2002111
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 184
_journal_page_last 185
_publ_section_title
;
Structure of  Dimethyl trans-3,3'-(1,1-dimethylgermacyclopentane-3,4-diyl)
bis[(E)-2-methylpropenoate]
;
loop_
_publ_author_name
'Preut, Hans'
'Wienken, Stefan'
'Neumann, Wilhelm Paul'
_chemical_name_systematic
;
Dimethyl trans-3,3'-(1,1-dimethylgermacyclopentane-3,4-diyl)
bis[(E)-2-methylpropenoate]
;
_chemical_formula_moiety 'C16 H26 Ge1 O4  '
_chemical_formula_sum 'C16 H26 Ge1 O4  '
_chemical_formula_weight 354.97
_chemical_melting_point '384'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,y,1/2-z
-x,-y,-z
+x,y,1/2+z
1/2+x,1/2+y,+z
1/2-
x,y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,1/2+z
_cell_length_a 20.373(9)
_cell_length_b 8.707(4)
_cell_length_c 12.637(6)
_cell_angle_alpha 90.0
_cell_angle_beta 126.91(3)
_cell_angle_gamma 90.0
_cell_volume 1792(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 16
_cell_measurement_theta_min 9.4
_cell_measurement_theta_max 20.5
_cell_measurement_temperature 293.0(10)
_exptl_crystal_description platelet
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.44
_exptl_crystal_size_min 0.28
_exptl_crystal_density_diffrn 1.315
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 744
_exptl_absorpt_coefficient_mu 1.70
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_ambient_temperature 293.0(10)
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device 'Nicolet R3m/V'
_diffrn_measurement_method \q/2\q
_diffrn_reflns_number 2628
_diffrn_reflns_av_R_equivalents 0.0382
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_theta_min 1.0
_diffrn_reflns_theta_max 22.5
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_standards_number 6
_diffrn_standards_interval_time 150
_diffrn_standards_decay_% 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 0,
2 2 2,
0 0 4,
-4 0 0,
2 -2 2,
0 0 -4
_reflns_number_total 1171
_reflns_number_observed 997
_reflns_observed_criterion refl_observed_if_F>_4.0_sigma(F)
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0480
_refine_ls_R_factor_obs 0.037
_refine_ls_wR_factor_all 0.0627
_refine_ls_wR_factor_obs 0.050
_refine_ls_goodness_of_fit_all ?
_refine_ls_goodness_of_fit_obs 0.55
_refine_ls_number_reflns 997
_refine_ls_number_parameters 98
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_hydrogen_treatment 'refU'
_refine_ls_weighting_scheme 'calc w = 1/[\s~2~(F)+0.0070F~2~]'
_refine_ls_shift/esd_max 0.168
_refine_ls_shift/esd_mean 0.011
_refine_diff_density_max 0.3
_refine_diff_density_min -0.7
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 International_Tables_Vol_IV_Table_2.2B
H 0 0 International_Tables_Vol_IV_Table_2.2B
O 0.008 0.006 International_Tables_Vol_IV_Table_2.2B
Ge 0.081 1.801 International_Tables_Vol_IV_Table_2.2B
;
   SHELXTL-Plus
;
;
PARST (Nardelli, 1983),  PLATON (Spek, 1982),
MISSYM (Le Page, 1987)
;
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_calc_attached_atom
Ge(1) 0.0 0.02457(6) 0.25 0.0448 Uani ? ?
O(1) -0.0965(2) -0.6461(4) 0.3928(3) 0.0768 Uani ? ?
O(2) -0.2113(2) -0.7006(3) 0.1983(3) 0.0654 Uani ? ?
C(1) 0.0672(3) 0.1507(5) 0.4059(4) 0.0686 Uani ? ?
H(1a) 0.0966(3) 0.2253(5) 0.3931(4) 0.1249 Uiso ? ?
H(1b) 0.0336(3) 0.2023(5) 0.4246(4) 0.1249 Uiso ? ?
H(1c) 0.1056(3) 0.0850(5) 0.4787(4) 0.1249 Uiso ? ?
C(2) -0.0620(2) -0.1309(4) 0.2672(4) 0.0479 Uani ? ?
H(2a) -0.1195(2) -0.1070(4) 0.2124(4) 0.0577 Uiso ? ?
H(2b) -0.0425(2) -0.1391(4) 0.3575(4) 0.0577 Uiso ? ?
C(3) -0.0457(2) -0.2816(4) 0.2228(3) 0.0378 Uani ? ?
H(3a) -0.0782(2) -0.2868(4) 0.1181(3) 0.0577 Uiso ? ?
C(4) -0.0657(2) -0.4168(4) 0.2729(3) 0.0380 Uani ? ?
H(4a) -0.0272(2) -0.4393(4) 0.3656(3) 0.0577 Uiso ? ?
C(5) -0.1316(2) -0.5059(4) 0.2025(3) 0.0359 Uani ? ?
C(6) -0.1970(3) -0.4918(4) 0.0571(4) 0.0573 Uani ? ?
H(6a) -0.1823(3) -0.4115(4) 0.0227(4) 0.1249 Uiso ? ?
H(6b) -0.2021(3) -0.5870(4) 0.0144(4) 0.1249 Uiso ? ?
H(6c) -0.2483(3) -0.4672(4) 0.0406(4) 0.1249 Uiso ? ?
C(7) -0.1412(2) -0.6234(4) 0.2774(3) 0.0416 Uani ? ?
C(8) -0.2282(4) -0.8154(6) 0.2618(5) 0.0908 Uani ? ?
H(8a) -0.1851(4) -0.8907(6) 0.3044(5) 0.1249 Uiso ? ?
H(8b) -0.2316(4) -0.7668(6) 0.3265(5) 0.1249 Uiso ? ?
H(8c) -0.2795(4) -0.8646(6) 0.1963(5) 0.1249 Uiso ? ?