#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/01/2100157.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_2100157 loop_ _publ_author_name 'Ricci, John S.' 'Stevens, Raymond C.' 'McMullan, Richard K.' 'Klooster, Wim T.' _publ_section_title ; Structure of strontium hydroxide octahydrate, Sr(OH)~2~·8H~2~O, at 20, 100 and 200K from neutron diffraction ; _journal_coeditor_code BS5014 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 381 _journal_page_last 386 _journal_volume 61 _journal_year 2005 _chemical_formula_structural Sr(OH)2.8H2O _chemical_formula_sum 'H18 O10 Sr' _chemical_formula_weight 265.76 _chemical_name_systematic ' ?' _space_group_IT_number 130 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4ab 2n -1ab' _symmetry_space_group_name_H-M 'P 4/n c c :1' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 8.9840(10) _cell_length_b 8.9840(10) _cell_length_c 11.517(2) _cell_measurement_reflns_used 32 _cell_measurement_temperature 20 _cell_measurement_theta_max 30 _cell_measurement_theta_min 27 _cell_volume 929.6(2) _computing_cell_refinement local _computing_data_collection local _computing_data_reduction local _computing_structure_refinement 'UPALS (Lundgren, 1982)' _computing_structure_solution 'structure known' _diffrn_ambient_temperature 20 _diffrn_measurement_device 'H6S at HFBR' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator 'Ge (220)' _diffrn_radiation_source reactor _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.15940(10) _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1539 _diffrn_reflns_theta_max 55 _diffrn_reflns_theta_min 2 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.3173 _exptl_absorpt_correction_T_max 0.596 _exptl_absorpt_correction_T_min 0.486 _exptl_absorpt_correction_type analytical _exptl_crystal_density_diffrn 1.8990(10) _exptl_crystal_density_meas yes _exptl_crystal_density_method calculated _exptl_crystal_F_000 '-9.16 fm' _exptl_crystal_size_max 3.0 _exptl_crystal_size_mid 2.0 _exptl_crystal_size_min 1.7 _refine_diff_density_max '<2 % of largest O peak' _refine_diff_density_min '<2 % of largest O peak' _refine_ls_abs_structure_details ' ?' _refine_ls_extinction_method 'type I, isotropic, Lorentzian mosaic' _refine_ls_goodness_of_fit_all 1.079 _refine_ls_goodness_of_fit_obs 1.079 _refine_ls_hydrogen_treatment 'refined (anisotropically)' _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 71 _refine_ls_number_reflns 699 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.031 _refine_ls_R_factor_gt 0.031 _refine_ls_shift/esd_max <0.1 _refine_ls_structure_factor_coef F2 _refine_ls_weighting_scheme 1/(s^2(F^2)+[0.02*F^2]^2 _refine_ls_wR_factor_all 0.044 _refine_ls_wR_factor_gt 0.044 _reflns_number_observed 553 _reflns_number_total 699 _reflns_observed_criterion >3s _[local]_cod_data_source_file bs5014.cif _[local]_cod_data_source_block SrOH_n20 _[local]_cod_cif_authors_sg_H-M 'P 4/n c c' _cod_depositor_comments ; The following automatic conversions were performed: '_cell_measurement_temperature' value '20 K' was changed to '20' - the value should be numeric and without a unit designator. '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 11 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_cell_measurement_temperature' value '20 K' was changed to '20' - the value should be numeric and without a unit designator. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 929.6(4) _cod_database_code 2100157 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -y,x,-z y,-x,-z -x,y,1/2+z x,-y,1/2+z y,x,1/2-z -y,-x,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2-y,-z 1/2-y,1/2+x,z 1/2+y,1/2-x,z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z 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 Sr 0.0021(2) 0.0021(2) 0.0030(3) 0.0002(4) 0.0000 0.0000 O1 0.0059(2) 0.0059(2) 0.0064(5) 0.0000 0.0000 0.0000 O2 0.0062(3) 0.0062(3) 0.0056(5) 0.0000 0.0000 0.0000 O3 0.0063(3) 0.0056(3) 0.0081(2) -0.0002(2) 0.0005(2) 0.0010(2) O4 0.0068(3) 0.0048(3) 0.0075(3) 0.0003(2) -0.0004(2) -0.0005(2) H1 0.0255(6) 0.0255(6) 0.0108(9) 0.0000 0.0000 0.0000 H2 0.0259(6) 0.0259(6) 0.0114(9) 0.0000 0.0000 0.0000 H3 0.0187(5) 0.0141(5) 0.0214(5) 0.0042(4) -0.0001(4) 0.0002(3) H4 0.0122(5) 0.0227(5) 0.0269(5) -0.0001(4) -0.0018(3) 0.0015(4) H5 0.0202(5) 0.0138(5) 0.0199(4) 0.0039(4) -0.0006(4) 0.0009(3) H6 0.0280(5) 0.0229(5) 0.0140(4) 0.0007(4) 0.0005(4) 0.0022(4) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_thermal_displace_type Sr 0.00000 0.00000 0.25000 1.0000 d ? Uani O1 0.00000 0.50000 0.09518(9) 1.0000 d ? Uani O2 0.00000 0.50000 0.34096(9) 1.0000 d ? Uani O3 0.09543(6) 0.22219(7) 0.12549(5) 1.0000 d ? Uani O4 0.09587(6) 0.22366(7) 0.87655(5) 1.0000 d ? Uani H1 0.0000 0.5000 0.0112(2) 1.0000 d ? Uani H2 0.0000 0.5000 0.2574(2) 1.0000 d ? Uani H3 0.05440(10) 0.32590(10) 0.12010(10) 1.0000 d ? Uani H4 0.20300(10) 0.2374(2) 0.13270(10) 1.0000 d ? Uani H5 0.05540(10) 0.32660(10) 0.86230(10) 1.0000 d ? Uani H6 0.08920(10) 0.20960(10) 0.96020(10) 1.0000 d ? Uani loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr O3 . . 2.6031(6) yes Sr O4 . . 2.6275(6) yes O3 O4 . ? 3.0810(10) yes O3 O4 . ? 3.0830(10) yes O3 O3 . ? 3.2890(10) yes O3 O4 . ? 3.3640(10) yes O4 O4 . ? 3.3370(10) yes O1 H1 . . 0.967(2) yes O2 H2 . . 0.963(2) yes O3 H3 . . 1.0040(10) yes O3 H4 . . 0.9800(10) yes O4 H5 . . 1.0070(10) yes O4 H6 . . 0.9740(10) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source H -3.7406 International_Tables_Vol_C O 5.803 International_Tables_Vol_C Sr 7.02 International_Tables_Vol_C loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -4 7 6 0 -4 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag H3 O3 H4 103.80(10) yes H5 O3 H6 105.00(10) yes O1 O3 O4 98.87(2) no O2 O4 O3 99.09(3) no O1 H1 O2 180.00 no O2 H2 O1 180.00 no O3 H3 O1 172.30(10) no O3 H4 O4 171.30(10) no O4 H5 O2 176.20(10) no O4 H6 O3 167.90(10) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag H1 O2 1.961(2) no O1 O2 2.928(2) no H2 O1 1.868(2) no O2 O1 2.831(2) no H3 O1 1.6640(10) no O3 O1 2.6610(10) no H4 O4 1.8430(10) no O3 O4 2.8160(10) no H5 O2 1.6540(10) no O4 O2 2.6600(10) no H6 O3 1.9080(10) no O4 O3 2.8670(10) no