#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000367.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_4000367
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0346879
_journal_year                    2004
_chemical_formula_moiety         'C2.50 H10 Ge4.50 N2.50 O11'
_chemical_formula_sum            'C2.5 H10 Ge4.5 N2.5 O11'
_chemical_formula_weight         577.78
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.156(3)
_cell_length_b                   13.960(4)
_cell_length_c                   14.258(4)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      4.09
_cell_volume                     2419.6(11)
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9549
_diffrn_reflns_theta_max         31.15
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    11.126
_exptl_absorpt_correction_T_max  0.2393
_exptl_absorpt_correction_T_min  0.2144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0121P)²+19.7105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3501
_reflns_number_total             3648
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C222(1)
_cod_original_formula_sum        'C2.50 H10 Ge4.50 N2.50 O11'
_cod_database_code               4000367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 1.0000 0.84503(6) 0.7500 0.01080(16) Uani 1 2 d S . 1
Ge2 Ge 0.86465(4) 0.62486(4) 0.76604(4) 0.00918(12) Uani 1 1 d . A 1
Ge3 Ge 0.82308(5) 0.79624(4) 0.89774(4) 0.01137(12) Uani 1 1 d . . 1
Ge4 Ge 0.75767(5) 0.91056(4) 0.72272(4) 0.01302(13) Uani 1 1 d . . 1
Ge5 Ge 0.79192(5) 0.72959(4) 0.60247(4) 0.01421(13) Uani 1 1 d . . 1
O1 O 0.8181(4) 0.6727(3) 0.8754(3) 0.0158(8) Uani 1 1 d . A 1
O2 O 0.7746(4) 0.6207(3) 0.6660(3) 0.0186(9) Uani 1 1 d . A 1
O3 O 0.7133(4) 0.8303(4) 0.6346(4) 0.0288(11) Uani 1 1 d . B 1
O4 O 1.0000 0.5831(5) 0.7500 0.043(3) Uani 1 2 d S . 1
O5 O 0.8254(4) 0.5043(3) 0.8062(3) 0.0183(9) Uani 1 1 d . . 1
O6 O 0.8917(3) 0.7522(3) 0.7177(3) 0.0111(7) Uani 1 1 d . A 1
O7 O 1.0483(4) 0.8466(3) 0.6254(3) 0.0172(8) Uani 1 1 d . . 1
O8 O 0.8059(4) 0.8172(3) 1.0164(3) 0.0206(9) Uani 1 1 d . . 1
O9 O 0.7224(4) 0.8620(4) 0.8339(3) 0.0221(10) Uani 1 1 d . C 1
O10 O 0.8991(5) 0.7528(5) 0.5237(4) 0.0351(14) Uani 1 1 d . D 1
H10 H 0.8891 0.7224 0.4753 0.053 Uiso 1 1 calc R D 1
O11 O 0.8973(3) 0.9413(3) 0.7197(3) 0.0176(9) Uani 1 1 d . E 1
O12 O 0.611(3) 0.5000 1.0000 0.163(12) Uiso 1 2 d S F 2
H120 H 0.656(6) 0.536(5) 0.978(5) 0.005 Uiso 1 1 d . G 2
N3 N -0.141(2) 0.5000 1.0000 0.124(9) Uiso 1 2 d S . 3
H31 H -0.1794 0.4749 1.0480 0.187 Uiso 0.50 1 d PR . 3
H32 H -0.1794 0.5251 0.9520 0.187 Uiso 0.50 1 d PR . 3
N4 N 0.166(2) 0.5000 1.0000 0.093(6) Uiso 1 2 d S . 3
H4A H 0.2054 0.5369 0.9594 0.139 Uiso 0.50 1 d PR . 3
H4B H 0.2054 0.4631 1.0405 0.139 Uiso 0.50 1 d PR . 3
N2 N 0.0098(11) 0.4179(10) 0.8985(9) 0.031(3) Uiso 0.50 1 d P . 3
H2A H 0.0199 0.3541 0.8978 0.046 Uiso 0.50 1 d PR . 3
H2B H -0.0031 0.4479 0.8434 0.046 Uiso 0.50 1 d PR . 3
C2 C 0.0541(15) 0.4729(12) 0.9744(12) 0.057(4) Uiso 0.75 1 d P . 3
C3 C -0.0258(17) 0.4579(14) 0.9820(13) 0.066(4) Uiso 0.75 1 d P . 3
N1 N 0.0287(10) 0.0881(9) 0.6396(7) 0.071(3) Uiso 1 1 d . H 4
H1D H 0.1019 0.0981 0.6374 0.107 Uiso 1 1 d R H 4
H1E H 0.0151 0.0311 0.6666 0.107 Uiso 1 1 d R H 4
C1 C -0.0229(17) 0.1674(14) 0.7006(11) 0.093(5) Uiso 1 1 d . . 4
H1A H -0.1003 0.1556 0.7020 0.139 Uiso 1 1 d R . 4
H1B H -0.0078 0.2270 0.6709 0.139 Uiso 1 1 d R . 4
