#------------------------------------------------------------------------------ #$Date: 2010-06-10 19:37:11 +0300 (Thu, 10 Jun 2010) $ #$Revision: 1212 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2216658.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_2216658 loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; The high-temperature \b modification of iron(II) sulfate ; _journal_coeditor_code MG2037 _journal_issue 12 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i192 _journal_page_last i192 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'Fe S O4' _chemical_formula_structural 'Fe S O4' _chemical_formula_sum 'Fe O4 S' _chemical_formula_weight 151.91 _chemical_name_common 'ferrous sulfate' _chemical_name_systematic ; Iron(II) sulfate ; _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 SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.7042(8) _cell_length_b 6.8013(5) _cell_length_c 4.7868(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15.907 _cell_measurement_theta_min 10.247 _cell_volume 283.38(4) _computing_cell_refinement 'CAD-4 Software (Nonius, 1989)' _computing_data_collection 'CAD-4 Software (Nonius, 1989)' _computing_data_reduction 'HELENA (implemented in PLATON; Spek, 2003)' _computing_molecular_graphics 'ATOMS (Dowty, 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'coordinates taken from an isotypic structure' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type '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 0.0239 _diffrn_reflns_av_sigmaI/netI 0.0113 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 6494 _diffrn_reflns_theta_full 39.96 _diffrn_reflns_theta_max 39.96 _diffrn_reflns_theta_min 4.86 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.861 _exptl_absorpt_correction_T_max 0.7355 _exptl_absorpt_correction_T_min 0.2069 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; (HABITUS; Herrendorf, 1997) ; _exptl_crystal_colour 'light green' _exptl_crystal_density_diffrn 3.561 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 296 _exptl_crystal_size_max 0.504 _exptl_crystal_size_mid 0.432 _exptl_crystal_size_min 0.144 _refine_diff_density_max 0.606 _refine_diff_density_min -0.597 _refine_ls_extinction_coef 0.447(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_matrix_type full _refine_ls_number_parameters 35 _refine_ls_number_reflns 922 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.147 _refine_ls_R_factor_all 0.0174 _refine_ls_R_factor_gt 0.0164 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0945P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.0444 _reflns_number_gt 875 _reflns_number_total 922 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file mg2037.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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 Fe Fe 0.0000 0.0000 0.0000 0.00895(6) Uani d S 1 S S 0.32185(3) 0.2500 0.02339(4) 0.00617(6) Uani d S 1 O O1 0.37412(6) 0.07077(8) 0.16234(11) 0.01162(10) Uani d . 1 O O2 0.15045(9) 0.2500 0.03136(16) 0.00953(11) Uani d S 1 O O3 0.37783(9) 0.2500 0.73194(15) 0.01058(12) 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 Fe 0.00881(8) 0.00821(8) 0.00984(8) -0.00098(3) 0.00274(3) -0.00160(3) S 0.00547(9) 0.00710(9) 0.00596(8) 0.000 -0.00039(5) 0.000 O1 0.0131(2) 0.01013(18) 0.01163(19) 0.00265(15) -0.00303(15) 0.00258(15) O2 0.0056(2) 0.0089(3) 0.0141(3) 0.000 0.00039(19) 0.000 O3 0.0124(3) 0.0119(3) 0.0075(2) 0.000 0.0027(2) 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 Fe O1 2_554 2.0111(5) y Fe O1 6_556 2.0111(5) ? Fe O2 5 2.1514(5) ? Fe O2 . 2.1514(5) y Fe O3 6_556 2.2923(5) ? Fe O3 2_554 2.2923(5) y S O1 7_565 1.4613(5) ? S O1 . 1.4613(5) y S O3 1_554 1.4778(8) y S O2 . 1.4924(8) 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 Fe O1 2_554 6_556 180.00(4) O1 Fe O2 2_554 5 94.96(3) O1 Fe O2 6_556 5 85.04(3) O1 Fe O2 2_554 . 85.04(3) O1 Fe O2 6_556 . 94.96(3) O2 Fe O2 5 . 180.0 O1 Fe O3 2_554 6_556 92.35(2) O1 Fe O3 6_556 6_556 87.65(2) O2 Fe O3 5 6_556 105.67(2) O2 Fe O3 . 6_556 74.33(2) O1 Fe O3 2_554 2_554 87.65(2) O1 Fe O3 6_556 2_554 92.35(2) O2 Fe O3 5 2_554 74.33(2) O2 Fe O3 . 2_554 105.67(2) O3 Fe O3 6_556 2_554 180.00(3) O1 S O1 7_565 . 113.07(5) O1 S O3 7_565 1_554 109.09(3) O1 S O3 . 1_554 109.09(3) O1 S O2 7_565 . 107.43(3) O1 S O2 . . 107.43(3) O3 S O2 1_554 . 110.72(4) S O1 Fe . 2 137.31(4) S O2 Fe . . 127.351(17) S O2 Fe . 3 127.351(17) Fe O2 Fe . 3 104.43(3) S O3 Fe 1_556 2 127.61(2) S O3 Fe 1_556 4 127.61(2) Fe O3 Fe 2 4 95.76(3) _cod_database_code 2216658 _amcsd_database_code AMCSD#0010159