#------------------------------------------------------------------------------
#$Date: 2008-03-04 17:31:11 +0000 (Tue, 04 Mar 2008) $
#$Revision: 226 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002110.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_2002110
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 182
_journal_page_last 184
_publ_section_title
;
Structure  of   1,1,2,2,3,3-Hexamethyl-4-(2-Ethynylphenyl)-1,2,3-
trigermacyclopent-4-ene
;
loop_
_publ_author_name
'Preut, Hans'
'Markus P. Weisbeck'
'Wilhelm Paul Neumann'
_chemical_name_systematic
;
1,1,2,2,3,3-Hexamethyl-4-(2-ethynylphenyl)-1,2,3-
trigermacyclopent-4-ene
;
_chemical_formula_moiety 'C16 H24 Ge3'
_chemical_formula_sum 'C16 H24 Ge3'
_chemical_formula_weight 434.14
_chemical_melting_point '365'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a 7.237(7)
_cell_length_b 14.952(9)
_cell_length_c 17.07(2)
_cell_angle_alpha 90.0
_cell_angle_beta 95.11(8)
_cell_angle_gamma 90.0
_cell_volume 1840(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 16
_cell_measurement_theta_min 6.4
_cell_measurement_theta_max 14.7
_cell_measurement_temperature 170
_exptl_crystal_description platelet
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.36
_exptl_crystal_size_min 0.14
_exptl_crystal_density_diffrn 1.567
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 864
_exptl_absorpt_coefficient_mu 4.79
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_ambient_temperature 170
_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 4379
_diffrn_reflns_av_R_equivalents 0.0314
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_theta_min 1.0
_diffrn_reflns_theta_max 25.0
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 1
_diffrn_reflns_limit_k_min -1
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_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
2 0 0,
-2 0 0,
0 2 0,
0 -2 0,
0 0 -4,
0 -4 2
_reflns_number_total 3250
_reflns_number_observed 2297
_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 0.0845
_refine_ls_R_factor_obs 0.068
_refine_ls_wR_factor_all 0.0916
_refine_ls_wR_factor_obs 0.083
_refine_ls_goodness_of_fit_all ?
_refine_ls_goodness_of_fit_obs 0.87
_refine_ls_number_reflns 2297
_refine_ls_number_parameters 173
_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)+0.007F^2^]'
_refine_ls_shift/esd_max 0.001
_refine_ls_shift/esd_mean 0.000
_refine_diff_density_max 2.1
_refine_diff_density_min -2.6
_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
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) 0.07107(14) 0.14797(6) 0.43819(5) 213 Uani ? ?
Ge(2) -0.04309(14) 0.08593(6) 0.31272(6) 231 Uani ? ?
Ge(3) -0.02950(14) 0.22783(6) 0.24704(5) 216 Uani ? ?
C(1a) -0.091(2) 0.1300(7) 0.5209(6) 334 Uani ? ?
H(1aa) -0.037(2) 0.1563(7) 0.5689(6) 888 Uiso calc C(1a)
H(1ab) -0.208(2) 0.1579(7) 0.5059(6) 888 Uiso calc C(1a)
H(1ac) -0.109(2) 0.0671(7) 0.5287(6) 888 Uiso calc C(1a)
C(1b) 0.3220(10)
   0.1147(7) 0.4768(7) 378 Uani ? ?
H(1ba) 0.3560(10)
0.1423(7) 0.5268(7) 888 Uiso calc C(1b)
H(1bb) 0.3280(10)
0.0508(7) 0.4823(7) 888 Uiso calc C(1b)
H(1bc) 0.4060(10)
0.1339(7) 0.4396(7) 888 Uiso calc C(1b)
C(2a) -0.292(2) 0.0439(9) 0.3195(7) 445 Uani ? ?
H(2aa) -0.338(2) 0.0191(9) 0.2697(7) 888 Uiso calc C(2a)
H(2ab) -0.294(2) -0.0012(9) 0.3595(7) 888 Uiso calc C(2a)
H(2ac) -0.369(2) 0.0932(9) 0.3322(7) 888 Uiso calc C(2a)
C(2b) 0.117(2) -0.0058(8) 0.2744(7) 422 Uani ? ?
H(2ba) 0.064(2) -0.0278(8) 0.2244(7) 888 Uiso calc C(2b)
H(2bb) 0.237(2) 0.0200(8) 0.2683(7) 888 Uiso calc C(2b)
H(2bc) 0.131(2) -0.0543(8) 0.3113(7) 888 Uiso calc C(2b)
C(3a) -0.263(2) 0.2696(7) 0.1935(7) 437 Uani ? ?
H(3aa) -0.243(2) 0.3262(7) 0.1690(7) 888 Uiso calc C(3a)
H(3ab) -0.309(2) 0.2273(7) 0.1542(7) 888 Uiso calc C(3a)
H(3ac) -0.351(2) 0.2764(7) 0.2317(7) 888 Uiso calc C(3a)
C(3b) 0.165(2) 0.2371(9) 0.1754(6) 465 Uani ? ?
H(3ba) 0.161(2) 0.2954(9) 0.1517(6) 888 Uiso calc C(3b)
H(3bb) 0.284(2) 0.2278(9) 0.2036(6) 888 Uiso calc C(3b)
H(3bc) 0.144(2) 0.1924(9) 0.1352(6) 888 Uiso calc C(3b)
C(4) 0.0350(10)
  0.3042(6) 0.3382(5) 187 Uani ? ?
H(4a) 0.0440(10)
   0.3674(6) 0.3296(5) 888 Uiso calc C(4a)
C(5) 0.0710(10)
  0.2764(6) 0.4100(5) 202 Uani calc C(4a)
C(6) 0.1210(10)
  0.3402(6) 0.4775(5) 180 Uani calc C(4a)
C(7) -0.0100(10)
   0.3689(6) 0.5248(6) 256 Uani ? ?
H(7a) -0.1350(10)
0.3476(6) 0.5148(6) 888 Uiso calc C(7)
C(8) 0.034(2) 0.4291(7) 0.5857(6) 314 Uani ? ?
H(8a) -0.058(2) 0.4482(7) 0.6195(6) 888 Uiso calc C(8)
C(9) 0.209(2) 0.4605(7) 0.5997(6) 314 Uani ? ?
H(9a) 0.240(2) 0.5028(7) 0.6411(6) 888 Uiso calc C(9)
C(10) 0.3470(10)
   0.4324(6) 0.5532(5) 279 Uani ? ?
H(10a) 0.4710(10)
0.4551(6) 0.5637(5) 888 Uiso calc C(10)
C(11) 0.3040(10)
   0.3723(6) 0.4916(5) 238 Uani ? ?
C(12) 0.4470(10)
   0.3440(7) 0.4435(7) 304 Uani ? ?
C(13) 0.562(2) 0.3218(8) 0.4049(7) 386 Uani ? ?
H(13) 0.658(2) 0.3032(8) 0.3729(7) 888 Uiso calc C(13)