#============================================================================== data_MgSO42.4H2O # 1. CHEMICAL DATA _chemical_name_systematic ; Magnesium sulfate 2.5hydrate ; _chemical_name_common ? _chemical_formula_moiety 'O4 S Mg, 2.5(H2 O)' _chemical_formula_structural 'Mg (S O4)(H2 O)2.5' _chemical_formula_analytical ? _chemical_formula_iupac 'Mg (S O4),2.5H2 O' _chemical_formula_sum 'H5 Mg O6.5 S' _chemical_formula_weight 165.42 _chemical_melting_point ? _chemical_compound_source synthetic loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0492 0.0322 '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' 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #============================================================================== # 2. POWDER SPECIMEN AND CRYSTAL DATA _space_group_crystal_system Monoclinic _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,z 3 -x,-y,-z 4 1/2-x,1/2-y,-z 5 -x,y,1/2-z 6 1/2-x,1/2+y,1/2-z 7 x,-y,-1/2+z 8 1/2+x,1/2-y,-1/2+z _cell_length_a 18.864(4) _cell_length_b 12.339(2) _cell_length_c 8.995(1) _cell_angle_alpha 90.0 _cell_angle_beta 94.566(2) _cell_angle_gamma 90.0 _cell_volume 2087.1(6) _cell_formula_units_Z 16 _cell_measurement_temperature 348 _exptl_crystal_density_diffrn 2.1054(1) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1360 _pd_spec_mounting 'packed powder pellet' _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _pd_char_particle_morphology plate-like _pd_char_colour white _pd_prep_temperature 348 _exptl_absorpt_coefficient_mu 6.56 #======================================================================= # 3. EXPERIMENTAL DATA _diffrn_ambient_temperature 295 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Cu _diffrn_source_type 'lab X-ray diffractometor' _diffrn_measurement_device_type 'Scintag XDS2000' _diffrn_detector 'Ge solid-state' _pd_meas_scan_method step loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a~1~ 1.54056 CuK\a~2~ 1.54439 _diffrn_radiation_monochromator none _pd_meas_number_of_points 6900 _pd_meas_2theta_range_min 2 _pd_meas_2theta_range_max 140 _pd_meas_2theta_range_inc 0.02 #============================================================================== # 4. REFINEMENT DATA _pd_proc_ls_profile_function 'fundemental paramenters approach' _pd_proc_ls_background_function '6 order Chebyshev polynomial' _pd_proc_ls_pref_orient_corr '6 order spherical harmonics' _pd_proc_ls_prof_R_factor 0.061 _pd_proc_ls_prof_wR_factor 0.089 _pd_proc_ls_prof_wR_expected 0.033 _refine_special_details ; ? ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme sigma _refine_ls_weighting_details '1/[Y~i~+\s(Y~i~)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 86 _refine_ls_number_restraints ? _refine_ls_number_constraints ? # The following item is the same as CHI, the square root of 'CHI squared' _refine_ls_goodness_of_fit_all 1.30 _refine_ls_R_I_factor .053 _refine_ls_restrained_S_all ? _refine_ls_shift/su_max .01 _refine_ls_shift/su_mean ? # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 10 _pd_proc_2theta_range_max 120 _pd_proc_2theta_range_inc 0.03 loop_ _pd_proc_wavelength 1.540562 1.544390 # Each refinement must be accompanied by a listing of the powder data # in CIF format. Each listing should be sent as a separate file consisting # of one data block containing a single powder profile. The value of # _pd_block_diffractogram_id is used to associate each refinement with # its corresponding powder profile, since it must match the value # of _pd_block_id in the file containing the powder data. _pd_block_diffractogram_id znvoprofile # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? #============================================================================== # 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _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_occupancy _atom_site_type_symbol Mg1 .3663(1) .6193(2) .4811(3) 0.8 Uiso 1 Mg Mg2 .3977(1) .1199(2) .4053(3) 0.8 Uiso 1 Mg S1 .3361(1) .3743(2) .3426(3) 0.4 Uiso 1 S S2 .5733(1) .1307(2) .4527(3) 0.4 Uiso 1 S O1 .3590(4) .4565(3) .4505(7) 1.2 Uiso 1 O O2 .3332(3) .4139(7) .1879(4) 1.2 Uiso 1 O O3 .2654(2) .3307(7) .3691(9) 1.2 Uiso 1 O O4 .3839(4) .2801(3) .3520(8) 1.2 Uiso 1 O O5 .6258(3) .2157(3) .5059(9) 1.2 Uiso 1 O O6 .5012(2) .1762(6) .4485(9) 1.2 Uiso 1 O O7 .5814(4) .0429(3) .5619(7) 1.2 Uiso 1 O O8 .5897(4) .0789(5) .3144(4) 1.2 Uiso 1 O O1w .4736(2) .6027(6) .5573(9) 1.5 Uiso 1 O O2w .3919(5) .6347(7) .2593(5) 1.5 Uiso 1 O O3w .2592(2) .6438(7) .4233(9) 1.5 Uiso 1 O O4w .2882(2) .0798(7) .3748(9) 1.5 Uiso 1 O O5w .3843(4) .1497(6) .6302(5) 1.5 Uiso 1 O #============================================================================== # 6. MOLECULAR GEOMETRY 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 Mg1 O1 . 2.029(5) no Mg1 O2 7_566 2.049(6) no Mg1 O5 3_666 2.043(5) no Mg1 O1w . 2.094(6) no Mg1 O2w . 2.098(6) no Mg1 O3w . 2.067(6) no Mg2 O4 . 2.046(6) no Mg2 O6 . 2.079(6) no Mg2 O7 3_656 2.064(5) no Mg2 O8 5_655 2.071(5) no Mg2 O4w . 2.120(6) no Mg2 O5w . 2.091(6) no S1 O1 . 1.444(6) no S1 O2 . 1.471(6) no S1 O3 . 1.473(7) no S1 O4 . 1.469(6) no S2 O5 . 1.494(7) no S2 O6 . 1.469(6) no S2 O7 . 1.462(6) no S2 O8 . 1.454(6) no 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 Mg1 O2 . 7_566 84.4(3) no O1 Mg1 O5 . 3_666 175.4(3) no O1 Mg1 O1w . . 90.0(3) no O1 Mg1 O2w . . 88.7(3) no O1 Mg1 O3w . . 93.2(3) no O2 Mg1 O5 7_566 3_666 100.0(3) no O2 Mg1 O1w 7_566 . 92.2(3) no O2 Mg1 O2w 7_566 . 172.1(3) no O2 Mg1 O3w 7_566 . 84.0(3) no O5 Mg1 O1w 3_666 . 90.8(3) no O5 Mg1 O2w 3_666 . 86.7(3) no O5 Mg1 O3w 3_666 . 86.1(3) no O1w Mg1 O2w . . 91.7(3) no O1w Mg1 O3w . . 174.7(3) no O2w Mg1 O3w . . 92.4(3) no O4 Mg2 O6 . . 79.6(3) no O4 Mg2 O7 . 3_656 173.4(3) no O4 Mg2 O8 . 5_655 91.9(3) no O4 Mg2 O4w . . 95.1(3) no O4 Mg2 O5w . . 91.9(3) no O6 Mg2 O7 . 3_656 97.7(3) no O6 Mg2 O8 . 5_655 94.8(3) no O6 Mg2 O4w . . 172.9(3) no O6 Mg2 O5w . . 86.8(3) no O7 Mg2 O8 3_656 5_655 82.1(2) no O7 Mg2 O4w 3_656 . 87.9(3) no O7 Mg2 O5w 3_656 . 93.9(3) no O8 Mg2 O4w 5_655 . 90.2(3) no O8 Mg2 O5w 5_655 . 176.0(3) no O4w Mg2 O5w . . 88.5(3) no #============================================================================== # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./