Redetermination of the high-pressure modification of AlOOH from single-crystal synchrotron data
Komatsu, Kazuki; Kuribayashi, Takahiro; Sano, Asami; Ohtani, Eiji; Kudoh, Yasuhiro; Acta Crystallographica Section E 62 (2006) i216–i218; doi:10.1107/S160053680603916X

data_2211226
_publ_section_title
;
 Redetermination of the high-pressure modification of AlOOH from
 single-crystal synchrotron data
;
_journal_coeditor_code           WM2048
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i216
_journal_page_last               i218
_journal_paper_doi               10.1107/S160053680603916X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Al O (O H)'
_chemical_formula_moiety         'Al H O2'
_chemical_formula_structural     'Al O (O H)'
_chemical_formula_sum            'Al H O2'
_chemical_formula_weight         59.99
_chemical_name_common            'Aluminum oxide hydroxide'
_chemical_name_systematic        'Aluminum oxide hydroxide'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2 2ac'
_symmetry_space_group_name_H-M   'P 21 n m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7128(11)
_cell_length_b                   4.2221(15)
_cell_length_c                   2.8315(7)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      14.815
_cell_measurement_theta_min      6.429
_cell_volume                     56.34(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_collection       '10A.EXE (Tanaka & Sasaki, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Tsukuba-BL-10A
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70070(10)
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1633
_diffrn_reflns_theta_full        42.48
_diffrn_reflns_theta_max         42.48
_diffrn_reflns_theta_min         4.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             60
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.354
_refine_ls_extinction_coef       1.01(12)
_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   1.328
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                262
_reflns_number_total             262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2048.cif
_cod_data_source_block           I
_cod_database_code               2211226
_cod_database_fobs_code          2211226