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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004391.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_2004391
loop_
_publ_author_name
'Chiang, H.-C.'
'Hwang, S.-F.'
'Ueng, C.-H.'
_publ_section_title
;
 Bis(1,2-benzenediolato)dimethanolgermanium(IV)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              31
_journal_page_last               33
_journal_paper_doi               10.1107/S0108270195007463
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H24 Ge1 O8'
_chemical_formula_sum            'C16 H24 Ge O8'
_chemical_formula_weight         416.95
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.5415(10)
_cell_length_b                   18.3253(24)
_cell_length_c                   13.382(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      9.91
_cell_volume                     1849.4(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1207
_diffrn_reflns_theta_max         22.45
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.67
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       1.8(2)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   2.36
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     116
_refine_ls_number_reflns         892
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          892
_reflns_number_total             1207
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1094.cif
_cod_data_source_block           hu1094a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0001F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16 H24 Ge1 O8'
_cod_database_code               2004391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ge .0000 .0000 .0000 2.30(3)
O(1) .1129(4) -.0179(2) -.1203(2) 2.8(2)
O(2) .0359(4) -.0949(2) .0358(2) 2.7(1)
O(3) .2320(4) .0259(2) .0621(3) 3.2(3)
O(4) .3857(6) -.0473(2) .1980(3) 5.1(2)
C(1) .1741(6) -.0883(2) -.1210(4) 2.5(2)
C(2) .2726(7) -.1175(2) -.1972(4) 3.0(2)
C(3) .3282(7) -.1897(3) -.1910(4) 3.8(3)
C(4) .2847(7) -.2309(2) -.1081(4) 3.7(3)
C(5) .1854(7) -.2015(2) -.0304(4) 3.1(3)
C(6) .1302(6) -.1298(3) -.0370(4) 2.5(2)
C(7) .3482(8) .0818(3) .0277(4) 4.9(3)
C(8) .3889(9) -.1220(3) .2052(4) 5.0(3)
H(2) .308 -.085 -.261 3.9
H(3) .404 -.213 -.251 4.6
H(4) .328 -.287 -.104 4.5
H(5) .153 -.234 .034 3.9
H(7A) .338 .089 -.042 4.9
H(7B) .467 .074 .046 4.9
H(7C) .303 .124 .062 4.9
H(03) .297 -.003 .123 4.0
H(8A) .492 -.144 .232 5.5
H(8B) .288 -.141 .248 5.5
H(8C) .364 -.141 .139 5.5
H(04) .420 -.017 .254 5.8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Ge O(1)a 180.0 yes
O(1) Ge O(2) 89.50(10) yes
O(1) Ge O(2)a 90.50(10) yes
O(1) Ge O(3) 90.10(10) yes
O(1) Ge O(3)a 90.00(10) yes
O(2) Ge O(2)a 180.0 yes
O(2) Ge O(3) 89.30(10) yes
O(2) Ge O(3)a 90.80(10) yes
O(3) Ge O(3)a 180.0 yes
Ge O(1) C(1) 109.2(3) yes
Ge O(2) C(6) 109.7(3) yes
Ge O(3) C(7) 125.1(3) yes
O(1) C(1) C(2) 123.8(4) yes
O(1) C(1) C(6) 115.3(4) yes
C(2) C(1) C(6) 121.0(4) yes
C(1) C(2) C(3) 119.4(5) yes
C(2) C(3) C(4) 119.8(5) yes
C(3) C(4) C(5) 121.4(4) yes
C(4) C(5) C(6) 118.9(4) yes
O(2) C(6) C(1) 116.2(4) yes
O(2) C(6) C(5) 123.9(4) yes
C(1) C(6) C(5) 119.9(4) yes
O(1)a Ge O(2) 90.50(13) no
O(1)a Ge O(2)a 89.50(13) no
O(1)a Ge O(3) 89.95(14) no
O(1)a Ge O(3)a 90.05(14) no
O(2)a Ge O(3) 90.76(13) no
O(2)a Ge O(3)a 89.25(13) no
Ge O(3) H(03) 126.3(2) no
C(7) O(3) H(03) 108.3(3) no
C(8) O(4) H(03) 127.9(4) no
C(8) O(4) H(04) 120.6(4) no
H(03) O(4) H(04) 109.8(3) no
C(1) C(2) H(2) 120.6(4) no
C(3) C(2) H(2) 120.0(5) no
C(2) C(3) H(3) 120.1(5) no
C(4) C(3) H(3) 120.2(5) no
C(3) C(4) H(4) 119.5(5) no
C(5) C(4) H(4) 119.4(5) no
C(4) C(5) H(5) 120.4(4) no
C(6) C(5) H(5) 120.7(5) no
O(3) C(7) H(7A) 111.6(5) no
O(3) C(7) H(7B) 113.3(5) no
O(3) C(7) H(7C) 102.0(5) no
H(7A) C(7) H(7B) 110.8(6) no
H(7A) C(7) H(7C) 109.2(6) no
H(7B) C(7) H(7C) 109.5(6) no
O(4) C(8) H(8A) 117.9(6) no
O(4) C(8) H(8B) 111.7(5) no
O(4) C(8) H(8C) 106.9(5) no
H(8A) C(8) H(8B) 105.0(5) no
H(8A) C(8) H(8C) 110.2(6) no
H(8B) C(8) H(8C) 104.5(6) no
C(7) H(7A) H(7B) 34.6(4) no
C(7) H(7A) H(7C) 35.8(4) no
H(7B) H(7A) H(7C) 60.039(11) no
C(7) H(7B) H(7A) 34.7(4) no
C(7) H(7B) H(7C) 35.7(4) no
H(7A) H(7B) H(7C) 60.039(9) no
C(7) H(7C) H(7A) 35.0(3) no
C(7) H(7C) H(7B) 34.8(3) no
H(7A) H(7C) H(7B) 59.9 no
O(3) HO(3) O(4) 174.6(2) no
C(8) H(8A) H(8B) 39.1(4) no
C(8) H(8B) H(8A) 35.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ge O(1) 1.850(3) yes
Ge O(1)a 1.850(3) yes
Ge O(2) 1.823(3) yes
Ge O(2)a 1.823(3) yes
Ge O(3) 1.994(3) yes
Ge O(3)a 1.994(3) yes
O(1) C(1) 1.370(5) yes
O(2) C(6) 1.366(6) yes
O(3) C(7) 1.425(6) yes
C(1) C(2) 1.370(7) yes
C(1) C(6) 1.398(7) yes
C(2) C(3) 1.391(7) yes
C(3) C(4) 1.381(8) yes
C(4) C(5) 1.391(7) yes
C(5) C(6) 1.380(6) yes
O(3) H(03) 1.091(3) no
O(4) C(8) 1.372(6) no
O(4) H(03) 1.451(3) no
O(4) H(04) 0.970(3) no
C(3) H(3) 1.076(5) no
C(4) H(4) 1.077(4) no
C(5) H(5) 1.077(5) no
C(7) H(7A) 0.944(6) no
C(7) H(7B) 0.941(6) no
C(7) H(7C) 0.961(7) no
C(8) H(8A) 0.942(6) no
C(8) H(8B) 1.013(6) no
C(8) H(8C) 0.967(6) no
H(7A) H(7B) 1.5513(2) no
H(7A) H(7C) 1.5531(3) no
H(7B) H(7C) 1.55314(15) no
H(8A) H(8B) 1.5513(2) no
C(2) H(2) 1.076(5) no
