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       ω/2θ
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0183P)²+0.0106P] where P=(Fo²+2Fc²)/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>2σ(I)
_[local]_cod_data_source_file    wm2048.cif
_[local]_cod_data_source_block   I
_cod_database_code               2211226
_cod_database_fobs_code          2211226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, y, -z'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Al Al1 0.0000 0.27452(7) 0.0000 0.00298(9) Uani d S 1
O O1 0.3420(2) 0.49850(17) 0.0000 0.00329(12) Uani d S 1
O O2 0.64559(19) -0.00084(17) 0.0000 0.00356(13) Uani d S 1
H H1 0.547(13) 0.157(8) 0.0000 0.034(10) Uiso d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 0.00333(13) 0.00324(12) 0.00238(12) 0.00001(15) 0.000 0.000
O1 0.0033(3) 0.0035(2) 0.0031(2) -0.00084(19) 0.000 0.000
O2 0.0037(3) 0.0030(2) 0.0040(2) 0.00001(19) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Al1 O1 3_465 3_464 98.79(4) n
O1 Al1 O1 3_465 . 94.84(2) n
O1 Al1 O1 3_464 . 94.84(2) n
O1 Al1 O2 3_465 3_454 174.41(4) n
O1 Al1 O2 3_464 3_454 83.91(3) n
O1 Al1 O2 . 3_454 89.79(4) n
O1 Al1 O2 3_465 3_455 83.91(3) n
O1 Al1 O2 3_464 3_455 174.41(4) n
O1 Al1 O2 . 3_455 89.79(4) n
O2 Al1 O2 3_454 3_455 92.98(4) n
O1 Al1 O2 3_465 1_455 88.05(4) n
O1 Al1 O2 3_464 1_455 88.05(4) n
O1 Al1 O2 . 1_455 175.56(4) n
O2 Al1 O2 3_454 1_455 87.15(2) n
O2 Al1 O2 3_455 1_455 87.15(2) n
O1 Al1 Al1 3_465 1_556 40.60(2) n
O1 Al1 Al1 3_464 1_556 139.40(2) n
O1 Al1 Al1 . 1_556 90.0 n
O2 Al1 Al1 3_454 1_556 136.49(2) n
O2 Al1 Al1 3_455 1_556 43.51(2) n
O2 Al1 Al1 1_455 1_556 90.0 n
O1 Al1 Al1 3_465 1_554 139.40(2) n
O1 Al1 Al1 3_464 1_554 40.60(2) n
O1 Al1 Al1 . 1_554 90.0 n
O2 Al1 Al1 3_454 1_554 43.51(2) n
O2 Al1 Al1 3_455 1_554 136.49(2) n
O2 Al1 Al1 1_455 1_554 90.0 n
Al1 Al1 Al1 1_556 1_554 180.000(12) n
Al1 O1 Al1 3_565 3_564 98.79(4) n
Al1 O1 Al1 3_565 . 127.19(3) n
Al1 O1 Al1 3_564 . 127.19(3) n
Al1 O2 Al1 3_554 3 92.98(4) n
Al1 O2 Al1 3_554 1_655 128.81(3) n
Al1 O2 Al1 3 1_655 128.81(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 O1 3_465 1.8647(6) y
Al1 O1 3_464 1.8647(6) n
Al1 O1 . 1.8688(10) y
Al1 O2 3_454 1.9520(7) y
Al1 O2 3_455 1.9520(7) n
Al1 O2 1_455 2.0351(10) y
Al1 Al1 1_556 2.8315(7) n
Al1 Al1 1_554 2.8315(7) n
O1 Al1 3_565 1.8647(6) n
O1 Al1 3_564 1.8647(6) n
O2 Al1 3_554 1.9520(7) n
O2 Al1 3 1.9520(7) n
O2 Al1 1_655 2.0351(10) n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H1 O1 0.81(4) 1.74(4) 2.5479(12) 179(6)
