#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/62/2016209.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_2016209
loop_
_publ_author_name
'Redhammer, Günther J.'
'Roth, Georg'
'Amthauer, Georg'
_publ_section_title
;
 Yttrium pyrogermanate, Y₂Ge₂O₇
;
_journal_coeditor_code           IZ3026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i93
_journal_page_last               i95
_journal_paper_doi               10.1107/S0108270107042825
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ge2 O7 Y2'
_chemical_formula_moiety         'Ge2 O7 Y2'
_chemical_formula_sum            'Ge2 O7 Y2'
_chemical_formula_weight         435.04
_chemical_name_common            'yttrium pyrogermanate'
_chemical_name_systematic        'diyttrium digermanate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8022(4)
_cell_length_b                   6.8022(4)
_cell_length_c                   12.3759(7)
_cell_measurement_reflns_used    6821
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.42
_cell_volume                     572.63(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART-Plus (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'Diamond (Pennington, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method
'rotation, ω-scans at 4 different φ positions'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6886
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.447
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[via equivalents using X-SHAPE (Stoe & Cie, 1996)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.708
_refine_ls_abs_structure_details
'refinement of absolute structure parameter (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.0121(16)
_refine_ls_extinction_coef       0.0539(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0184P)²+2.2150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                649
_reflns_number_total             661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            iz3026.cif
_cod_data_source_block           I
_cod_database_code               2016209
_cod_database_fobs_code          2016209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'
'-y, -x, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Y Y1 0.35253(7) 0.87655(6) 0.63502(3) 0.00521(17) Uani d . 1
Ge Ge1 0.09884(6) 0.84685(8) 0.38026(4) 0.00476(18) Uani d . 1
O O1 0.1966(5) 0.8034(5) 0.25 0.0112(11) Uani d S 1
O O2 -0.0774(5) 1.0315(5) 0.3763(3) 0.0084(7) Uani d . 1
O O3 -0.0635(5) 0.6617(5) 0.4290(3) 0.0065(6) Uani d . 1
O O4 0.3138(5) 0.8577(6) 0.4552(3) 0.0085(7) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Y1 0.0056(2) 0.0059(2) 0.0042(2) 0.00003(16) -0.00023(18) -0.00015(17)
Ge1 0.0045(3) 0.0052(3) 0.0045(3) 0.00007(17) 0.00001(18) 0.0006(2)
O1 0.0144(17) 0.0144(17) 0.005(2) 0.005(2) 0.0013(14) 0.0013(14)
O2 0.0059(14) 0.0074(17) 0.0119(17) 0.0022(12) -0.0007(15) -0.0024(14)
O3 0.0092(15) 0.0041(16) 0.0062(14) -0.0036(14) 0.0005(12) 0.0002(13)
O4 0.0057(16) 0.0162(17) 0.0034(15) -0.0012(14) -0.0011(12) 0.0004(14)
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 0.006 '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'
Y Y -2.7962 3.5667 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Y1 O4 5_466 . 80.17(13) ?
O2 Y1 O4 5_466 6_465 84.75(13) ?
O4 Y1 O4 . 6_465 115.62(12) ?
O2 Y1 O3 5_466 5_566 149.58(13) ?
O4 Y1 O3 . 5_566 76.96(12) ?
O4 Y1 O3 6_465 5_566 87.31(12) ?
O2 Y1 O2 5_466 6_455 128.69(10) ?
O4 Y1 O2 . 6_455 88.06(13) ?
O4 Y1 O2 6_465 6_455 143.32(13) ?
O3 Y1 O2 5_566 6_455 70.43(12) ?
O2 Y1 O3 5_466 2_566 108.25(13) ?
O4 Y1 O3 . 2_566 168.06(12) ?
O4 Y1 O3 6_465 2_566 74.31(11) ?
O3 Y1 O3 5_566 2_566 97.69(9) ?
O2 Y1 O3 6_455 2_566 80.07(12) ?
O2 Y1 O3 5_466 6_455 68.24(12) ?
O4 Y1 O3 . 6_455 95.97(12) ?
O4 Y1 O3 6_465 6_455 134.25(12) ?
O3 Y1 O3 5_566 6_455 133.72(9) ?
O2 Y1 O3 6_455 6_455 63.59(11) ?
O3 Y1 O3 2_566 6_455 79.92(13) ?
O4 Ge1 O1 . . 100.24(16) yes
O2 Ge1 O1 . . 110.76(19) yes
O4 Ge1 O3 . . 111.85(16) yes
O2 Ge1 O3 . . 95.32(16) yes
O1 Ge1 O3 . . 115.08(12) yes
Ge1 O1 Ge1 . 8_665 134.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 O2 5_466 2.211(4) yes
Y1 O4 . 2.245(3) yes
Y1 O4 6_465 2.279(3) yes
Y1 O3 5_566 2.284(3) yes
Y1 O2 6_455 2.373(3) yes
Y1 O3 2_566 2.386(3) yes
Y1 O3 6_455 2.552(3) yes
Y1 Ge1 6_455 3.2345(6) ?
Y1 Y1 8_666 3.5993(8) ?
Y1 Y1 6_465 3.6049(4) ?
Y1 Y1 7_654 3.6049(4) ?
Y1 Y1 2_466 3.8201(4) ?
Ge1 O4 . 1.733(3) yes
Ge1 O2 . 1.737(3) yes
Ge1 O1 . 1.769(2) yes
Ge1 O3 . 1.780(3) yes
