γ-Alumina: a single-crystal X-ray diffraction study
Ľubomír Smrčok; Vratislav Langer; Jan Křesťan; Acta Crystallographica Section C 62 (2006) i83–i84; doi:10.1107/S0108270106026850

data_2015530
_publ_section_title
;
 \g-Alumina: a single-crystal X-ray diffraction study
;
_journal_coeditor_code           BC3006
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i83
_journal_page_last               i84
_journal_paper_doi               10.1107/S0108270106026850
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Al2.67 O4'
_chemical_formula_sum            'Al2.67 O4'
_chemical_formula_weight         135.94
_chemical_name_common            'gamma alumina'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.93820(10)
_cell_length_b                   7.93820(10)
_cell_length_c                   7.93820(10)
_cell_measurement_reflns_used    2395
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.19
_cell_measurement_theta_min      4.45
_cell_volume                     500.226(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    none
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4211
_diffrn_reflns_theta_full        45.17
_diffrn_reflns_theta_max         45.17
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             533
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+1.4303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                119
_reflns_number_total             129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2015530
_cod_database_fobs_code          2015530