#------------------------------------------------------------------------------
#$Date: 2014-07-11 16:04:56 +0000 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/03/2300366.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_2300366
loop_
_publ_author_name
'Lignie, Adrien'
'Granier, Dominique'
'Armand, Pascale'
'Haines, Julien'
'Papet, Philippe'
_publ_section_title
;
 Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray
 diffraction study of Ge~1{-~x}Si~x~O~2~ (0 {\/leq} x
 < 0.2) flux-grown single crystals
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              272
_journal_page_last               278
_journal_volume                  45
_journal_year                    2012
_chemical_formula_sum            'Ge0.97 O2 Si0.03'
_chemical_formula_weight         103.43
_space_group_IT_number           154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.98300(10)
_cell_length_b                   4.98300(10)
_cell_length_c                   5.6339(2)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.2792
_cell_measurement_theta_min      3.6021
_cell_volume                     121.149(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2144
_diffrn_reflns_theta_full        32.37
_diffrn_reflns_theta_max         32.37
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    17.981
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro_Software_system,_Version_1.171.32.
;
_exptl_crystal_density_diffrn    4.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             143
_exptl_crystal_size_max          0.2819
_exptl_crystal_size_mid          0.1582
_exptl_crystal_size_min          0.1255
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), 99 friedel pairs'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.407(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                283
_reflns_number_total             285
_reflns_threshold_expression     >2\s(I)
_[local]_cod_data_source_file    ce5127.cif
_[local]_cod_data_source_block   Ge0.974Si0.026O2
_[local]_cod_cif_authors_sg_H-M  P_32_2_1
_cod_database_code               2300366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Ge1 Ge -0.54829(8) 0.0000 0.6667 0.00759(16) Uani 0.97 2 d SP
Si1 Si -0.54829(8) 0.0000 0.6667 0.00759(16) Uani 0.03 2 d SP
O O -0.3975(5) -0.0967(5) 0.9087(3) 0.0126(3) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.00833(18) 0.0073(2) 0.00680(19) -0.00038(12) -0.00019(6) 0.00365(10)
Si1 0.00833(18) 0.0073(2) 0.00680(19) -0.00038(12) -0.00019(6) 0.00365(10)
O 0.0175(9) 0.0092(8) 0.0124(7) -0.0004(7) -0.0050(7) 0.0076(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Ge1 O 107.72(13) 2_454 6_456
O Ge1 O 112.96(11) 2_454 .
O Ge1 O 106.48(5) 6_456 .
O Ge1 O 106.48(5) 2_454 5_556
O Ge1 O 112.96(11) 6_456 5_556
O Ge1 O 110.33(13) . 5_556
Si1 O Ge1 130.49(12) 3_445 .
Ge1 O Ge1 130.49(12) 3_445 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O 1.729(2) 2_454
Ge1 O 1.729(2) 6_456
Ge1 O 1.7372(18) .
Ge1 O 1.7371(18) 5_556
O Si1 1.729(2) 3_445
O Ge1 1.729(2) 3_445
_journal_paper_doi 10.1107/S0021889812003081
