#------------------------------------------------------------------------------
#$Date: 2017-07-20 15:42:55 +0200 (Thu 20 de Jul de 2017) $
#$Revision: 198852 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001617
loop_
_publ_author_name
'Xie, Z.-X.'
'Hu, S.-Z.'
'Chen, Z.-H.'
'Li, S.-A.'
'Shi, W.-P.'
_publ_section_title
;
 Redetermination of the structure of polymeric carboxyethylgermanium
 sesquioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1154
_journal_page_last               1156
_journal_paper_doi               10.1107/S0108270192012435
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C6 H10 Ge2 O7'
_chemical_formula_weight         339.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           'IntTabIV pp. 99, 149'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.74(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.170(2)
_cell_length_b                   4.8300(10)
_cell_length_c                   22.584(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     1000.2(5)
_computing_data_collection
;SDP  (B. A. Frenz &
Associates, Inc., 1982)
;
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SDP
_computing_structure_solution
;
MULTAN11/82
(Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1982)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1018
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.943
_exptl_absorpt_correction_T_max  1.316
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type
;
empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.542
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     93
_refine_ls_number_reflns         558
_refine_ls_R_factor_obs          0.0513
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0606
_reflns_number_observed          558
_reflns_number_total             992
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1022.cif
_cod_data_source_block           as1022_structure_1_of_1
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x,-y,-z
    x+1/2,-y+1/2,z+1/2
    x+1/2,y+1/2,z
    x,-y,z+1/2

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20
;
_cod_original_cell_volume        1000.3
_cod_database_code               2001617
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y-1/2,-z+1/2
3 -x,y,-z+1/2
4 -x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,-y+1/2,z+1/2
7 x+1/2,y+1/2,z
8 x,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge .34110(10) .0652(3) .27696(6)
O(1) .500 -.089(3) .250
O(2) .2888(9) .296(2) .2209(4)
O(3) .1286(11) .513(3) .4671(5)
O(4) .3543(11) .618(3) .4453(5)
C(1) .3645(14) .224(3) .3545(7)
C(2) .2252(13) .296(4) .3841(6)
C(3) .2415(14) .493(3) .4358(6)
H1 .15(2) .64(5) .500(10)
H11 .410(10) .35(2) .354(5)
H12 .440(10) .10(3) .375(5)
H21 .19(2) .09(5) .404(9)
H22 .160(10) .36(3) .356(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Ge O(2) . . . 103.9(2) yes
O(1) Ge O(2) . . 2 105.1(2) yes
O(1) Ge C(1) . . . 113.7(2) yes
O(2) Ge O(2) . . 2 108.1(4) yes
O(2) Ge C(1) . . . 115.6(3) yes
O(2) Ge C(1) 2 . . 109.7(3) yes
Ge O(1) Ge . . 3 129.7(8) yes
Ge O(2) Ge . . 2 128.9(5) yes
Ge C(1) C(2) . . . 114.6(9) yes
C(1) C(2) C(3) . . . 115.0(10) yes
O(3) C(3) C(2) . . . 114.0(10) yes
O(4) C(3) C(2) . . . 122.0(10) yes
O(3) C(3) O(4) . . . 124.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge O(1) . . 1.753(6) yes
Ge O(2) . . 1.749(9) yes
Ge O(2) . 2 1.765(9) yes
Ge C(1) . . 1.920(15) yes
C(1) C(2) . . 1.491(18) yes
C(2) C(3) . . 1.51(2) yes
C(3) O(3) . . 1.264(17) yes
C(3) O(4) . . 1.214(18) yes
O(3) O(4) . 4 2.666(18) yes
