Yttrium pyrogermanate, Y~2~Ge~2~O~7~
Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Acta Crystallographica Section C 63 (2007) i93–i95; doi:10.1107/S0108270107042825

data_2016209
_publ_section_title
;
 Yttrium pyrogermanate, Y~2~Ge~2~O~7~
;
_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, \w-scans at 4 different \f 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0184P)^2^+2.2150P] where P=(Fo^2^+2Fc^2^)/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