GdAlO~3~ perovskite
Douglas du Boulay; Nobuo Ishizawa; Edward N. Maslen; Deceased 2 February 1997; Acta Crystallographica Section C 60 (2004) i120–i122; doi:10.1107/S0108270104025144

data_2014561
_publ_section_title
;
 GdAlO~3~ perovskite
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i120
_journal_page_last               i122
_journal_paper_doi               10.1107/S0108270104025144
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Gd1 Al1 O3'
_chemical_formula_moiety         '(Al 3+) (Gd 3+) (O 2+)3'
_chemical_formula_sum            'Al Gd O3'
_chemical_formula_weight         232.23
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.3049(7)
_cell_length_b                   7.4485(9)
_cell_length_c                   5.2537(6)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     207.59(4)
_computing_cell_refinement       reference?
_computing_data_collection       reference?
_computing_data_reduction
;
DIFDAT, ADDREF, SORTRF and ABSORB in Xtal3.7.2 (Hall et al., 2003)
;
_computing_molecular_graphics    'Xtal3.7.2 and ATOMS (Dowty, 2002)'
_computing_publication_material  'BONDLA and CIFIO in Xtal3.7.2'
_computing_structure_refinement  'CRYLSQ in Xtal3.7.2'
_computing_structure_solution    Xtal3.7.2
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.
_diffrn_measured_fraction_theta_max 1.
_diffrn_measurement_device_type  'Rigaku BL14A four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .7
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8547
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_full        50.
_diffrn_reflns_theta_max         49.98
_diffrn_reflns_theta_min         4.68
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_count 94
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    29.65
_exptl_absorpt_correction_T_max  .5855
_exptl_absorpt_correction_T_min  .4119
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.43
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             404
_exptl_crystal_size_max          .0330
_exptl_crystal_size_mid          .0245
_exptl_crystal_size_min          .0185
_refine_diff_density_max         1.252
_refine_diff_density_min         -3.684
_refine_ls_extinction_coef       978E1(17)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     '(Zachariasen, 1968?)'
_refine_ls_goodness_of_fit_all   2.0623
_refine_ls_goodness_of_fit_ref   2.0623
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     29
_refine_ls_number_reflns         1193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0117
_refine_ls_R_factor_gt           .0117
_refine_ls_shift/su_max          .00076
_refine_ls_shift/su_mean         .00004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_all         .0085
_refine_ls_wR_factor_ref         .0085
_reflns_number_gt                1193
_reflns_number_total             1193
_reflns_threshold_expression     'F    >  .00 sig(F   )'
_cod_data_source_file            sq1172.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_sg_symbol_H-M      P_n_m_a
_cod_original_formula_sum        'Al1 Gd1 O3'
_cod_database_code               2014561
_cod_database_fobs_code          2014561