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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_I _audit_update_record '2017-03-29 # Formatted by publCIF' _audit_creation_method 'Jana2006 Version : 25/03/2017' _journal_date_recd_electronic 2017-03-31 _journal_date_accepted 2017-05-15 _journal_coeditor_code EB5063SUP1 _journal_techeditor_code B170715 _publ_requested_journal 'Acta Crystallographica Section B' _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_name_full 'Acta Crystallographica Section B' _journal_volume 73 _journal_year 2017 _journal_page_first 856 _journal_page_last 862 _journal_paper_doi https://doi.org/10.1107/S2052520617007156 _publ_section_title ;A commensurately modulated structure of parabutlerite, Fe^III^SO~4~(OH).2H~2~O ; _publ_contact_author_name 'Plasil, Jakub' _publ_contact_author_address ;Institute of Physics ASCR v.v.i. Na Slovance 2 Praha 8, 18221 Czech Republic ; _publ_contact_author_email plasil@fzu.cz loop_ _publ_author_name _publ_author_address 'Plasil, Jakub' ;Institute of Physics ASCR v.v.i. Na Slovance 2 Praha 8, 18221 Czech Republic ; 'Petricek, Vaclav' ;Institute of Physics ASCR v.v.i. Na Slovance 2 Praha 8, 18221 Czech Republic ; 'Majzlan, Juraj' ;Institut fur Geowissenschaften Friedrich-Schiller-Universitat Jena Burgweg 11 Jena, 07749 Germany ; _database_code_depnum_ccdc_archive 'CCDC 1549984' _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_matrix_type full _chemical_formula_sum 'Fe1 H5 O7 S1' _chemical_formula_weight 204.9 _chemical_absolute_configuration ? _space_group_crystal_system orthorhombic _space_group_ssg_name Pnma(0\b0)s0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1+1/2,-x2,x3+1/2,-x4+1/2 3 -x1,x2+1/2,-x3,x4 4 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 5 -x1,-x2,-x3,-x4 6 x1+1/2,x2,-x3+1/2,x4+1/2 7 x1,-x2+1/2,x3,-x4 8 -x1+1/2,x2+1/2,x3+1/2,x4+1/2 _cell_length_a 20.0789(8) _cell_length_b 7.4024(7) _cell_length_c 7.2294(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1074.5(2) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.59(15) 1 0 0 0 1 0 0 0 1 2 0.41(15) -1 0 0 0 -1 0 0 0 -1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.400000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_2_2 5 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0.05 _cell_formula_units_Z 8 _cell_measurement_temperature 283 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.5337 _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 3.166 _exptl_crystal_description tabular _exptl_crystal_size_max 0.131 _exptl_crystal_size_mid 0.044 _exptl_crystal_size_min 0.029 _exptl_crystal_colour orange _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.901 _exptl_absorpt_correction_T_max 1 _diffrn_ambient_temperature 283 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction CCD' _diffrn_measurement_method omega _diffrn_reflns_number 31672 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 28.02 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0265 _diffrn_reflns_av_unetI/netI 0.0339 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 11937 _reflns_number_gt 5550 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_gt 0.0622 _refine_ls_R_factor_all 0.1185 _refine_ls_wR_factor_ref 0.0754 _refine_ls_goodness_of_fit_ref 1.75 _refine_ls_goodness_of_fit_gt 2.14 _refine_ls_number_reflns 11937 _refine_ls_number_parameters 280 _refine_ls_number_restraints 8 _refine_ls_number_constraints 6 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max 0.0471 _refine_ls_shift/su_mean 0.0072 _refine_diff_density_max 1.19 _refine_diff_density_min -1.69 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 240(90) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param O10 ? H6 ? 0.92 0.01 O7 ? H5 ? 0.92 0.01 O3 ? H3 ? 0.92 0.01 O3 ? H4 ? 0.92 0.01 O6 ? H1 ? 0.92 0.01 O6 ? H2 ? 0.92 0.01 loop_ _restr_angle_atom_site_label_1 _restr_angle_atom_site_label_2 _restr_angle_atom_site_label_3 _restr_angle_target _restr_angle_target_weight_param H3 O3 H4 105 0.01 H1 O6 H2 105 0.01 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.375062(12) -0.00005(3) 0.21143(4) Uani 0.01047(9) 8 1 d ? ? ? S1 S 0.37768(3) 0.25 0.57746(9) Uani 0.01163(18) 4 1 d ? ? ? S2 S 0.37334(3) -0.25 -0.15860(9) Uani 0.01083(18) 4 1 d ? ? ? O1 O 0.33547(9) 0.25 0.7387(2) Uani 0.0195(6) 4 1 d ? ? ? O2 O 0.30588(9) -0.25 -0.2170(3) Uani 0.0274(7) 4 1 d ? ? ? O3 O 0.47584(7) 0.01074(16) 0.2304(2) Uani 0.0283(5) 8 1 d ? ? ? O4 O 0.41800(9) -0.25 -0.3120(3) Uani 0.0210(6) 4 1 d ? ? ? O5 O 0.44696(9) 0.25 0.6243(3) Uani 0.0282(7) 4 1 d ? ? ? O6 O 0.27525(7) -0.01426(16) 0.1790(2) Uani 0.0272(5) 8 1 d ? ? ? O7 O 0.37696(8) -0.25 0.3040(2) Uani 0.0137(5) 4 1 d ? ? ? O8 O 0.36230(6) 0.08811(16) 0.46558(18) Uani 0.0172(4) 8 1 d ? ? ? O9 O 0.38552(6) -0.08887(16) -0.04695(18) Uani 0.0203(4) 8 1 d ? ? ? O10 O 0.37494(9) 0.25 0.1178(2) Uani 0.0154(5) 4 1 d ? ? ? H1 H 0.2482(6) -0.1067(13) 0.195(3) Uiso 0.0326 8 1 d ? ? ? H2 H 0.2505(6) 0.0837(13) 0.205(3) Uiso 0.0326 8 1 d ? ? ? H3 H 0.4994(7) -0.0871(13) 0.270(3) Uiso 0.034 8 1 d ? ? ? H4 H 0.4995(7) 0.1063(13) 0.268(3) Uiso 0.034 8 1 d ? ? ? H5 H 0.3765(12) -0.25 0.4299(8) Uiso 0.0165 4 1 d ? ? ? H6 H 0.3672(12) 0.25 -0.0063(10) Uiso 0.0185 4 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Fe1 Fe 0.01311(16) 0.00660(15) 0.01170(16) -0.00007(9) 0.00002(10) -0.00089(10) S1 S 0.0147(3) 0.0098(3) 0.0104(3) 0 -0.0019(2) 0 S2 S 0.0123(3) 0.0091(3) 0.0111(3) 0 -0.0005(2) 0 O1 O 0.0317(11) 0.0174(10) 0.0093(10) 0 0.0056(8) 0 O2 O 0.0208(11) 0.0241(11) 0.0374(15) 0 -0.0120(10) 0 O3 O 0.0159(7) 0.0219(8) 0.0471(10) -0.0012(6) -0.0056(7) 0.0051(8) O4 O 0.0289(11) 0.0189(10) 0.0151(11) 0 0.0073(9) 0 O5 O 0.0187(10) 0.0268(11) 0.0390(14) 0 -0.0105(9) 0 O6 O 0.0125(7) 0.0210(7) 0.0481(10) 0.0003(5) -0.0018(7) -0.0078(8) O7 O 0.0256(10) 0.0074(8) 0.0081(9) 0 0.0013(8) 0 O8 O 0.0299(8) 0.0105(6) 0.0111(7) -0.0027(5) 0.0004(5) -0.0015(6) O9 O 0.0387(9) 0.0105(6) 0.0118(7) -0.0014(6) 0.0028(6) -0.0030(6) O10 O 0.0290(11) 0.0083(8) 0.0089(9) 0 -0.0014(8) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Fe1x1 Fe1 x 1 Fe1y1 Fe1 y 1 Fe1z1 Fe1 z 1 Fe1x2 Fe1 x 2 Fe1y2 Fe1 y 2 fE1z2 Fe1 z 2 S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 S1x2 S1 x 2 S1y2 S1 y 2 S1z2 S1 z 2 S2x1 S2 x 1 S2y1 S2 y 1 S2z1 S2 z 1 S2x2 S2 x 2 S2y2 S2 y 2 S2z2 S2 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O5x2 O5 x 2 O5y2 O5 y 2 O5z2 O5 z 2 O6x1 O6 x 1 O6y1 O6 y 1 O6z1 O6 z 1 O6x2 O6 x 2 O6y2 O6 y 2 O6z2 O6 z 2 O7x1 O7 x 1 O7y1 O7 y 1 O7z1 O7 z 1 O7x2 O7 x 2 O7y2 O7 y 2 O7z2 O7 z 2 O8x1 O8 x 1 O8y1 O8 y 1 O8z1 O8 z 1 O8x2 O8 x 2 O8y2 O8 y 2 O8z2 O8 z 2 O9x1 O9 x 1 O9y1 O9 y 1 O9z1 O9 z 1 O9x2 O9 x 2 O9y2 O9 y 2 O9z2 O9 z 2 O10x1 O10 x 1 O10y1 O10 y 1 O10z1 O10 z 1 O10x2 O10 x 2 O10y2 O10 y 2 O10z2 O10 z 2 H1x1 H1 x 1 H1y1 H1 y 1 H1z1 H1 z 1 H1x2 H1 x 2 H1y2 H1 y 2 H1z2 H1 z 2 H2x1 H2 x 1 H2y1 H2 y 1 H2z1 H2 z 1 H2x2 H2 x 2 H2y2 H2 y 2 H2z2 H2 z 2 H3x1 H3 x 1 H3y1 H3 y 1 H3z1 H3 z 1 H3x2 H3 x 2 H3y2 H3 y 2 H3z2 H3 z 2 H4x1 H4 x 1 H4y1 H4 y 1 H4z1 H4 z 1 H4x2 H4 x 2 H4y2 H4 y 2 H4z2 H4 z 2 H5x1 H5 x 1 H5y1 H5 y 1 H5z1 H5 z 1 H5x2 H5 x 2 H5y2 H5 y 2 H5z2 H5 z 2 H6x1 H6 x 1 H6y1 H6 y 1 H6z1 H6 z 1 H6x2 H6 x 2 H6y2 H6 y 2 H6z2 H6 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Fe1x1 -0.002614(16) 0.005712(15) Fe1y1 -0.00040(4) -0.00183(4) Fe1z1 -0.00593(5) -0.00004(5) Fe1x2 -0.00061(2) 0.002375(18) Fe1y2 -0.00094(6) 0.00045(5) fE1z2 0.00159(7) -0.00091(7) S1x1 -0.00240(4) 0 S1y1 0 -0.01466(11) S1z1 0.00371(12) 0 S1x2 -0.00314(5) 0 S1y2 0 0.00223(15) S1z2 0.00143(17) 0 S2x1 0.00015(4) 0 S2y1 0 0.00809(10) S2z1 0.00016(12) 0 S2x2 0.00207(5) 0 S2y2 0 0.00064(14) S2z2 -0.00179(16) 0 O1x1 -0.01131(12) 0 O1y1 0 -0.0080(3) O1z1 -0.0129(3) 0 O1x2 -0.00403(15) 0 O1y2 0 0.0069(4) O1z2 -0.0026(4) 0 O2x1 -0.00640(12) 0 O2y1 0 0.0462(4) O2z1 0.0471(4) 0 O2x2 0.00523(15) 0 O2y2 0 0.0137(4) O2z2 -0.0280(5) 0 O3x1 -0.00193(8) 0.00435(8) O3y1 0.0309(3) -0.0087(3) O3z1 -0.0099(3) 0.0276(3) O3x2 -0.00093(10) 0.00252(10) O3y2 -0.0012(3) -0.0030(3) O3z2 0.0059(3) -0.0025(3) O4x1 -0.01092(12) 0 O4y1 0 -0.0029(3) O4z1 -0.0259(3) 0 O4x2 0.00732(15) 0 O4y2 0 -0.0039(4) O4z2 0.0126(4) 0 O5x1 -0.00567(12) 0 O5y1 0 -0.0463(3) O5z1 0.0367(4) 0 O5x2 -0.00363(15) 0 O5y2 0 0.0065(4) O5z2 0.0037(5) 0 O6x1 -0.00209(8) 0.00624(8) O6y1 -0.0300(2) -0.0090(2) O6z1 -0.0002(3) -0.0357(3) O6x2 -0.00115(10) 0.00192(10) O6y2 0.0006(3) 0.0009(3) O6z2 0.0095(3) 0.0026(4) O7x1 0.00775(11) 0 O7y1 0 -0.0047(3) O7z1 -0.0048(3) 0 O7x2 0.00198(14) 0 O7y2 0 0.0002(4) O7z2 -0.0010(4) 0 O8x1 -0.00063(8) -0.01051(8) O8y1 -0.00124(19) -0.00197(20) O8z1 -0.0041(2) -0.0083(2) O8x2 -0.00124(10) 0.00232(11) O8y2 -0.0011(3) 0.0005(3) O8z2 0.0036(3) 0.0007(3) O9x1 0.00367(9) 0.01390(9) O9y1 0.00052(20) -0.0040(2) O9z1 -0.0052(2) 0.0052(2) O9x2 -0.00365(11) 0.00028(11) O9y2 0.0023(3) -0.0006(3) O9z2 -0.0010(3) -0.0006(3) O10x1 -0.01678(13) 0 O10y1 0 -0.0008(3) O10z1 -0.0058(3) 0 O10x2 -0.00260(15) 0 O10y2 0 -0.0027(4) O10z2 0.0039(4) 0 H1x1 -0.0005(8) 0.0074(8) H1y1 -0.0218(18) 0.0006(16) H1z1 0.023(3) -0.026(3) H1x2 -0.0017(9) -0.0031(9) H1y2 0.0078(18) 0.0155(18) H1z2 0.021(3) 0.008(3) H2x1 -0.0014(8) 0.0083(8) H2y1 -0.0197(17) -0.0131(16) H2z1 -0.007(3) -0.033(3) H2x2 -0.0055(9) 0.0068(9) H2y2 -0.0086(18) 0.0144(18) H2z2 0.0151(19) -0.002(2) H3x1 -0.0017(7) 0.0049(8) H3y1 0.0243(17) -0.0129(16) H3z1 -0.0087(19) 0.0348(19) H3x2 0.0033(8) 0.0041(9) H3y2 0.0041(19) 0.000(2) H3z2 0.0100(17) -0.0036(17) H4x1 -0.0053(9) 0.0060(9) H4y1 0.0278(17) 0.0007(17) H4z1 0.006(3) 0.014(3) H4x2 0.0001(11) -0.0003(11) H4y2 0.001(2) 0.006(2) H4z2 -0.008(4) -0.007(4) H5x1 0.0079(15) 0 H5y1 0 -0.001(4) H5z1 -0.0047(11) 0 H5x2 -0.0010(18) 0 H5y2 0 0.008(5) H5z2 -0.0011(12) 0 H6x1 -0.0134(15) 0 H6y1 0 0.001(4) H6z1 -0.0069(13) 0 H6x2 0.0012(18) 0 H6y2 0 -0.001(5) H6z2 0.0029(15) 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Fe1 O3 ? ? 2.042(4) 2.016(4) 2.072(4) ? Fe1 O6 ? ? 2.036(4) 2.003(4) 2.063(4) ? Fe1 O7 ? ? 1.972(3) 1.959(4) 1.985(4) ? Fe1 O8 ? ? 1.980(4) 1.976(4) 1.987(4) ? Fe1 O9 ? ? 1.997(4) 1.991(4) 2.004(4) ? Fe1 O10 ? ? 1.978(3) 1.967(4) 1.984(4) ? S1 O1 ? ? 1.450(4) 1.434(5) 1.457(5) ? S1 O5 ? ? 1.452(4) 1.443(5) 1.462(5) ? S1 O8 ? ? 1.490(4) 1.482(4) 1.509(4) ? # S1 O81 ? 3_5555 1.490(4) 1.478(4) 1.501(4) ? S2 O2 ? ? 1.464(4) 1.420(5) 1.495(5) ? S2 O4 ? ? 1.446(4) 1.429(5) 1.463(5) ? S2 O9 ? ? 1.479(4) 1.459(4) 1.507(4) ? # S2 O91 ? 3_5455 1.479(4) 1.462(4) 1.497(4) ? O3 H3 ? ? 0.92(3) 0.91(3) 0.92(3) ? O3 H4 ? ? 0.91(4) 0.90(4) 0.93(4) ? O6 H1 ? ? 0.91(3) 0.87(4) 0.93(4) ? O6 H2 ? ? 0.92(3) 0.89(3) 0.94(3) ? O7 H5 ? ? 0.912(12) 0.911(16) 0.914(16) ? # O7 Fe11 ? 3_5455 1.972(3) 1.955(4) 1.986(4) ? O10 H6 ? ? 0.914(15) 0.91(2) 0.92(2) ? # O10 Fe11 ? 3_5555 1.978(3) 1.971(4) 1.987(4) ? # Fe11 O31 ? ? 2.042(4) 2.017(4) 2.070(4) ? # Fe11 O61 ? ? 2.036(4) 2.001(4) 2.059(4) ? # Fe11 O81 ? ? 1.980(4) 1.974(4) 1.985(4) ? # Fe11 O91 ? ? 1.997(4) 1.988(4) 2.002(4) ? # O31 H31 ? ? 0.92(3) 0.90(3) 0.93(3) ? # O31 H41 ? ? 0.91(4) 0.89(4) 0.92(4) ? # O61 H11 ? ? 0.91(3) 0.89(4) 0.92(4) ? # O61 H21 ? ? 0.92(3) 0.90(3) 0.93(3) ?