Exploiting superspace to clarify vacancy and Al/Si ordering in mullite
Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon; IUCrJ 5 (2018) –; doi:10.1107/S2052252518007467

data_1549599
_publ_section_title
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 Exploiting superspace to clarify vacancy and Al/Si ordering in mullite
;
_journal_coeditor_code           GQ5008
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252518007467
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'Al4.832 O9.584 Si1.168'
_chemical_formula_weight         316.5
_chemical_name_common            Mullite
_space_group_IT_number           55
_space_group_ssg_name            Pbam(\a01/2)0ss
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           'Jana2006 Version : 20/11/2017'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.577(2)
_cell_length_b                   7.6727(18)
_cell_length_c                   2.8804(10)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      4.06
_cell_modulation_dimension       1
_cell_volume                     167.46(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  Jana2006
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7231
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3079
_diffrn_reflns_theta_full        21.76
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         4.08
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.1387
_exptl_crystal_description       'irregularly shaped block'
_exptl_crystal_F_000             156
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.27
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_number_constraints    33
_refine_ls_number_parameters     101
_refine_ls_number_reflns         768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0035999999I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                544
_reflns_number_total             768
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gq5008.cif
_cod_data_source_block           SA2
_cod_database_code               1549599