#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/12/2211226.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2211226 loop_ _publ_author_name 'Komatsu, Kazuki' 'Kuribayashi, Takahiro' 'Sano, Asami' 'Ohtani, Eiji' 'Kudoh, Yasuhiro' _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_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) _[local]_cod_data_source_file wm2048.cif _[local]_cod_data_source_block I _cod_database_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_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_ _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_ _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_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_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) _cod_database_fobs_code 2211226