Crystal structure of SrGeO~3~ in the high-pressure perovskite-type phase
Nakatsuka, Akihiko; Arima, Hiroshi; Ohtaka, Osamu; Fujiwara, Keiko; Yoshiasa, Akira; Acta Crystallographica Section E 71 (2015) 502–504; doi:10.1107/S2056989015007264

data_2240649
_publ_section_title
;
 Crystal structure of SrGeO~3~ in the high-pressure perovskite-type phase
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              502
_journal_page_last               504
_journal_paper_doi               10.1107/S2056989015007264
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Sr Ge O3'
_chemical_formula_moiety         'Ge O3 Sr'
_chemical_formula_sum            'Ge O3 Sr'
_chemical_formula_weight         208.23
_chemical_name_systematic
;
Strontium germanium trioxide
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.7978(2)
_cell_length_b                   3.7978(2)
_cell_length_c                   3.7978(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      21.5
_cell_volume                     54.777(5)
_computing_cell_refinement
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_collection
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_reduction
;
<i>RADY</i> (Sasaki, 1987)
;
_computing_molecular_graphics
;
ATOMS for Windows (Dowty, 2000)
;
_computing_publication_material
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publCIF (Westrip, 2010)
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_computing_structure_refinement
;
<i>RADY</i> (Sasaki, 1987)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            521
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    37.727
_exptl_absorpt_correction_T_max  0.049
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             94
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.38
_refine_ls_extinction_coef       0.40(1)E3
_refine_ls_extinction_method
;
isotropic Type I (Becker & Coppens, 1974<i>a</i>,<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.950
_refine_ls_number_parameters     6
_refine_ls_number_reflns         64
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0200
_reflns_number_gt                66
_reflns_number_total             116
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            wm5141sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        54.777(9)
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