#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2214531.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_2214531 loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; The high-temperature modification of magnesium sulfate (\b-MgSO~4~) from single-crystal data ; _journal_coeditor_code BR2051 _journal_issue 8 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m172 _journal_page_last m172 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'Mg S O4' _chemical_formula_structural 'Mg (S O4)' _chemical_formula_sum 'Mg O4 S' _chemical_formula_weight 120.37 _chemical_name_systematic ; Magnesium sulfate(VI) ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_primary isomor _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.5787(8) _cell_length_b 6.6953(6) _cell_length_c 4.7438(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 17.395 _cell_measurement_theta_min 11.327 _cell_volume 272.47(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf--Nonius, 1989)' _computing_data_reduction 'HELENA implemented in PLATON (Spek, 2003)' _computing_molecular_graphics 'ATOMS (Dowty, 2000)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution ; coordinates taken from an isotypic structure (Wildner & Giester, 1988) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Enraf--Nonius CAD-4' _diffrn_measurement_method \w/2\q _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 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0149 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 4736 _diffrn_reflns_theta_full 35.96 _diffrn_reflns_theta_max 35.96 _diffrn_reflns_theta_min 4.75 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.214 _exptl_absorpt_correction_T_max 0.8642 _exptl_absorpt_correction_T_min 0.7796 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(PLATON; Spek, 2003)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 240 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.144 _exptl_crystal_size_min 0.090 _refine_diff_density_max 0.483 _refine_diff_density_min -0.412 _refine_ls_extinction_coef 0.144(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_matrix_type full _refine_ls_number_parameters 35 _refine_ls_number_reflns 683 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.130 _refine_ls_R_factor_all 0.0226 _refine_ls_R_factor_gt 0.0173 _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^)+(0.0233P)^2^+0.0698P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.0459 _reflns_number_gt 598 _reflns_number_total 683 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br2051.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Mg Mg 0.0000 0.0000 0.0000 0.01046(10) Uani d S 1 S S 0.32046(3) 0.2500 0.02598(5) 0.00547(8) Uani d S 1 O O1 0.37429(7) 0.06895(9) 0.16526(13) 0.01011(12) Uani d . 1 O O2 0.14650(10) 0.2500 0.03881(18) 0.00824(14) Uani d S 1 O O3 0.37517(10) 0.2500 0.73002(17) 0.00961(15) Uani 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 Mg 0.01031(18) 0.00964(18) 0.01143(19) -0.00266(14) 0.00449(13) -0.00363(13) S 0.00485(11) 0.00647(11) 0.00508(11) 0.000 -0.00029(7) 0.000 O1 0.0113(3) 0.0090(2) 0.0101(2) 0.00216(19) -0.00221(19) 0.00243(18) O2 0.0047(3) 0.0088(3) 0.0112(3) 0.000 0.0004(2) 0.000 O3 0.0108(4) 0.0121(3) 0.0059(3) 0.000 0.0020(3) 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 Mg O1 2_554 1.9743(6) ? Mg O1 6_556 1.9743(6) y Mg O2 5 2.1012(5) ? Mg O2 . 2.1012(5) y Mg O3 6_556 2.2670(6) ? Mg O3 2_554 2.2670(6) y Mg Mg 3_545 3.3477(3) ? Mg Mg 3 3.3477(3) ? S O1 7_565 1.4558(6) ? S O1 . 1.4558(6) y S O3 1_554 1.4803(9) y S O2 . 1.4936(9) y 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 O1 Mg O1 2_554 6_556 180.00(5) O1 Mg O2 2_554 5 94.01(3) O1 Mg O2 6_556 5 85.99(3) O1 Mg O2 2_554 . 85.99(3) O1 Mg O2 6_556 . 94.01(3) O2 Mg O2 5 . 180.00(4) O1 Mg O3 2_554 6_556 92.50(3) O1 Mg O3 6_556 6_556 87.50(3) O2 Mg O3 5 6_556 105.28(3) O2 Mg O3 . 6_556 74.72(3) O1 Mg O3 2_554 2_554 87.50(3) O1 Mg O3 6_556 2_554 92.50(3) O2 Mg O3 5 2_554 74.72(3) O2 Mg O3 . 2_554 105.28(3) O3 Mg O3 6_556 2_554 180.00(4) O1 S O1 7_565 . 112.75(5) O1 S O3 7_565 1_554 109.26(3) O1 S O3 . 1_554 109.26(3) O1 S O2 7_565 . 107.37(3) O1 S O2 . . 107.37(3) O3 S O2 1_554 . 110.82(5) S O1 Mg . 2 137.14(4) S O2 Mg . . 126.44(2) S O2 Mg . 3 126.44(2) Mg O2 Mg . 3 105.61(4) S O3 Mg 1_556 2 127.32(2) S O3 Mg 1_556 4 127.32(2) Mg O3 Mg 2 4 95.18(3) _cod_database_code 2214531