#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101855.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_2101855 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 53 loop_ _publ_author_name 'Fleet, Michael E.' 'Knipe, Stephen W.' _publ_contact_author ; Dr. Michael E. Fleet Department of Earth Sciences The University of Western Ontario London, Ontario, Canada N6A 5B7 ; _publ_contact_author_email mfleet@julian.uwo.ca _publ_contact_author_fax '519 661 3198' _publ_contact_author_phone '519 661 3184' _publ_section_title ; Structure of Magnesium Hydroxide Sulfate [2MgSO~4~.Mg(OH)~2~], and Solid Solution in Magnesium Hydroxide Sulfate Hydrate and Caminite ; _journal_date_accepted 97-01-02 _journal_date_recd_electronic 96-07-16 _journal_issue JUN97 _journal_page_first 358 _journal_page_last 363 _journal_paper_category FA _journal_year 1997 _chemical_formula_moiety '2Mg S O4 ,Mg (O H )2 ' _chemical_formula_structural '[MgSO~4~.1/2Mg(OH)~2~]' _chemical_formula_sum 'H2 Mg3 O10 S2' _chemical_formula_weight 299.07 _chemical_name_common 'magnesium hydroxide sulfate' _chemical_name_systematic 'magnesium hydroxide sulfate' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_Hall 'P 41n 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.4540(10) _cell_length_b 7.4540(10) _cell_length_c 12.885(2) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 17.0 _cell_measurement_theta_min 14.2 _cell_volume 716.0 _computing_cell_refinement 'CAD-4 Express (Delft Instruments, 1992)' _computing_data_collection 'CAD-4 Express (Delft Instruments, 1992)' _computing_data_reduction 'DATAP77 (Coppens, 1977a)' _computing_molecular_graphics 'ATOMS (Dowty, 1989, 1995)' _computing_structure_refinement 'LINEX77 (Coppens, 1977b)' _computing_structure_solution 'SHELXTL/PC (Siemens, 1993)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.70926 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2540 _diffrn_reflns_theta_max 40.0 _diffrn_reflns_theta_min 1.0 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 500 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.04 _exptl_absorpt_correction_T_max 0.909 _exptl_absorpt_correction_T_min 0.864 _exptl_absorpt_correction_type 'analytical, Gaussian grid' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.774 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description tablet _exptl_crystal_F_000 600 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.630 _refine_diff_density_min -0.720 _refine_ls_extinction_coef 'g = 0.000123(2)' _refine_ls_extinction_method 'Coppens & Hamilton (1970)' _refine_ls_goodness_of_fit_all 1.160 _refine_ls_goodness_of_fit_obs 1.1604 _refine_ls_hydrogen_treatment ; H atoms: unconstrained ; _refine_ls_matrix_type full _refine_ls_number_parameters 71 _refine_ls_number_reflns 1367 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1352 _refine_ls_R_factor_obs 0.0245 _refine_ls_shift/esd_max 0.00052 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ;1/\s^2^(F), \s based on agreement between equivalent reflections, unobserved reflections given low weight ; _refine_ls_wR_factor_all 0.0227 _refine_ls_wR_factor_obs 0.0227 _reflns_number_observed 801 _reflns_number_total 1367 _reflns_observed_criterion >3sigma(I) _[local]_cod_data_source_file br0053.cif loop_ _symmetry_equiv_pos_as_xyz ' x, y, z' '1/2 +x, 1/2 -y, 1/4 -z' ' -x, -y, 1/2 +z' '1/2 -x, 1/2 +y, 3/4 -z' ' y, x, -z' '1/2 +y, 1/2 -x, 1/4 +z' '1/2 -y, 1/2 +x, 3/4 +z' ' -y, -x, 1/2 -z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg 0.042 0.036 'International Tables Vol. IV Tables 2.2A and 2.3.1' S 0.110 0.124 'International Tables Vol. IV Tables 2.2A and 2.3.1' O 0.008 0.006 'International Tables Vol. IV Tables 2.2A and 2.3.1' H 0.0 0.0 'International Tables Vol. IV Tables 2.2A and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Mg(1) 0.1239(4) 0.1239(4) 0.5 0.0079(2) Uiso 1 Mg Mg(2) 0.1007(2) 0.3555(2) 0.25618(6) 0.0082(2) Uani 1 Mg S 0.25060(10) 0.99719(9) 0.12740(5) 0.00598(8) Uani 1 S O(1) 0.1416(6) 0.1099(6) 0.19430(10) 0.0141(5) Uani 1 O O(2) 0.3696(6) 0.8796(6) 0.18970(10) 0.0110(4) Uani 1 O O(3) 0.2417(3) 0.4884(3) 0.13780(10) 0.0081(3) Uani 1 O O(4) 0.1351(6) 0.8737(6) 0.06690(10) 0.0118(4) Uani 1 O O(5) 0.3555(6) 0.1109(7) 0.05860(10) 0.0140(5) Uani 1 O H 0.314(5) 0.417(5) 0.117(2) 0.003(9) Uiso 1 H 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(2) 0.0086(6) 0.0076(6) 0.0085(3) 0.0003(4) 0.0001(4) -0.0011(3) S 0.0053(9) 0.0061(9) 0.00650(10) -0.0003(3) -0.0003(3) 0.0001(2) O(1) 0.0138(16) 0.0113(15) 0.0171(8) -0.0049(12) 0.0052(12) -0.0004(9) O(2) 0.0089(15) 0.0081(15) 0.0160(8) 0.0036(11) -0.0062(11) -0.0003(8) O(3) 0.0085(13) 0.0080(12) 0.0079(7) -0.0006(7) 0.0004(8) 0.0009(6) O(4) 0.0093(15) 0.0099(16) 0.0162(7) -0.0039(9) -0.0073(10) 0.0025(7) O(5) 0.0082(15) 0.0171(17) 0.0169(8) 0.0075(10) 0.0039(11) 0.0016(9) 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(1) O(2) 4_545 2.059(5) yes Mg(1) O(3) 4_545 2.028(2) yes Mg(1) O(4) 3_565 2.115(3) yes Mg(1) O(2) 6_455 2.059(5) yes Mg(1) O(3) 6_455 2.028(2) yes Mg(1) O(4) 8_655 2.115(3) yes Mg(2) O(1) . 2.020(5) yes Mg(2) O(2) 8_665 2.1700(10) yes Mg(2) O(3) . 2.1010(10) yes Mg(2) O(3) 6_455 2.0250(10) yes Mg(2) O(4) 6_455 2.181(5) yes Mg(2) O(5) 2_455 2.025(2) yes S O(1) 1_565 1.453(3) yes S O(2) . 1.482(3) yes S O(4) . 1.482(3) yes S O(5) 1_565 1.454(3) yes H O(3) . 0.80(3) yes 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 O(1) S O(2) 1_565 . 110.80(10) yes O(1) S O(4) 1_565 . 110.2(4) yes O(1) S O(5) 1_565 1_565 109.0(4) yes O(2) S O(4) . . 105.4(4) yes O(2) S O(5) . 1_565 110.7(4) yes O(4) S O(5) . 1_565 110.80(10) yes _cod_database_code 2101855