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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 22/12/2005' _journal_date_recd_electronic 2007-02-10 _journal_date_accepted 2007-07-30 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2007 _journal_volume 63 _journal_issue 5 _journal_page_first 693 _journal_page_last 702 _journal_paper_doi https://doi.org/10.1107/S0108768107037275 _journal_paper_category FA _journal_coeditor_code CK5026 _publ_contact_author_name 'Izaola, Zunbeltz' _publ_contact_author_address ;Dpto de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo 644 Bilbao 48080 Spain ; _publ_contact_author_email wmbizazz@ehu.es _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;Revision of pyrrhotite structures within a common superspace model ; loop_ _publ_author_name _publ_author_address 'Izaola, Zunbeltz' ;Dpto de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo 644 Bilbao 48080 Spain ; 'Gonzalez, Santiago' ;Dpto de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo 644 Bilbao 48080 Spain ; 'Elcoro, Luis' ;Dpto de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo 644 Bilbao 48080 Spain ; 'Perez-Mato, J.M.' ;Dpto de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo 644 Bilbao 48080 Spain ; 'Madariaga, Gotzon' ;Dpto de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apdo 644 Bilbao 48080 Spain ; 'Garcia, Alberto' ;Institut de Ciencia de Materials de Barcelona CSIC Campus de la UAB E-08193 Bellaterra Spain ; data_I _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Fe0.91 S1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 82.9 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Xbnn(1/21/2\g)qq0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/4+x1,-x2,1/2+x3,1/4+x4 3 x1,1/4-x2,-x3,1/4-x4 4 1/4+x1,1/4+x2,1/2-x3,-x4 5 -x1,-x2,-x3,-x4 6 1/4-x1,x2,1/2-x3,1/4-x4 7 -x1,1/4+x2,x3,1/4+x4 8 1/4-x1,1/4-x2,1/2+x3,x4 9 1/2+x1,1/2+x2,x3,x4 10 3/4+x1,1/2-x2,1/2+x3,1/4+x4 11 1/2+x1,3/4-x2,-x3,1/4-x4 12 3/4+x1,3/4+x2,1/2-x3,-x4 13 1/2-x1,1/2-x2,-x3,-x4 14 3/4-x1,1/2+x2,1/2-x3,1/4-x4 15 1/2-x1,3/4+x2,x3,1/4+x4 16 3/4-x1,3/4-x2,1/2+x3,x4 17 x1,1/2+x2,x3,1/2+x4 18 1/4+x1,1/2-x2,1/2+x3,3/4+x4 19 x1,3/4-x2,-x3,3/4-x4 20 1/4+x1,3/4+x2,1/2-x3,1/2-x4 21 -x1,1/2-x2,-x3,1/2-x4 22 1/4-x1,1/2+x2,1/2-x3,3/4-x4 23 -x1,3/4+x2,x3,3/4+x4 24 1/4-x1,3/4-x2,1/2+x3,1/2+x4 25 1/2+x1,x2,x3,1/2+x4 26 3/4+x1,-x2,1/2+x3,3/4+x4 27 1/2+x1,1/4-x2,-x3,3/4-x4 28 3/4+x1,1/4+x2,1/2-x3,1/2-x4 29 1/2-x1,-x2,-x3,1/2-x4 30 3/4-x1,x2,1/2-x3,3/4-x4 31 1/2-x1,1/4+x2,x3,3/4+x4 32 3/4-x1,1/4-x2,1/2+x3,1/2+x4 _cell_length_a 6.8920(10) _cell_length_b 11.9520(10) _cell_length_c 5.7440(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 473.15(11) _cell_formula_units_Z 16 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.18050 _exptl_crystal_type_of_structure mod _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.6524 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1269 _exptl_absorpt_coefficient_mu 12.539 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 605 _diffrn_reflns_av_R_equivalents 0.7855 _diffrn_reflns_av_unetI/netI 0.0071 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_full 17.12 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 4 _diffrn_reflns_limit_index_m_1_min -4 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 588 _reflns_number_gt 391 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.1419 _refine_ls_R_factor_gt 0.1152 _refine_ls_wR_factor_gt 0.0899 _refine_ls_wR_factor_ref 0.0960 _refine_ls_goodness_of_fit_ref 4.81 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 588 _refine_ls_number_parameters 46 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.0172 _refine_ls_shift/su_mean 0.0033 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_R_factor_all Main 'Main reflections' 71 45 0.0623 0.0649 Sat1 '1st-order satellites' 134 120 0.1405 0.1651 Sat2 '2nd-order satellites' 126 75 0.0716 0.0948 Sat3 '3rd-order satellites' 135 109 0.2731 0.3578 Sat4 '4th-order satellites' 122 44 0.6022 0.8813 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.1264(4) 0.125 0 0.0120(10) Uani d . 4 . . S S1 0.125 -0.0426(2) 0.75 0.0073(9) Uiso d . 4 . . 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 _atom_site_aniso_type_symbol Fe1 0.0102(19) 0.0160(11) 0.0098(19) 0 0 0.0002(10) Fe loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.00000 0.18050 2 0.00000 0.00000 0.36101 3 0.00000 0.00000 0.54151 4 0.00000 0.00000 0.72202 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 Fe1x3 Fe1 x 3 Fe1y3 Fe1 y 3 Fe1z3 Fe1 z 3 Fe1x4 Fe1 x 4 Fe1y4 Fe1 y 4 Fe1z4 Fe1 z 4 S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 S1x2 S1 x 2 S1y2 S1 y 2 S1z2 S1 z 2 S1x3 S1 x 3 S1y3 S1 y 3 S1z3 S1 z 3 S1x4 S1 x 4 S1y4 S1 y 4 S1z4 S1 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Fe1x1 0.0129(5) 0.0129(5) Fe1y1 0.00423(18) -0.00423(18) Fe1z1 0.0062(5) -0.0062(5) Fe1x2 0 0.0020(8) Fe1y2 -0.0100(2) 0 Fe1z2 0.0094(6) 0 Fe1x3 0.0044(5) -0.0044(5) Fe1y3 0.00165(19) 0.00165(19) Fe1z3 0.0051(5) 0.0051(5) Fe1x4 -0.0021(9) 0 Fe1y4 0 0 Fe1z4 0 0.0020(6) S1x1 0 0 S1y1 -0.0006(3) -0.0006(3) S1z1 0.0106(8) -0.0106(8) S1x2 0 0 S1y2 0 -0.0008(3) S1z2 -0.0142(9) 0 S1x3 0 0 S1y3 0 0 S1z3 0.0037(7) 0.0037(7) S1x4 0 0 S1y4 0 0 S1z4 0 -0.0032(9) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Fe1U111 Fe1 U11 1 Fe1U221 Fe1 U22 1 Fe1U331 Fe1 U33 1 Fe1U121 Fe1 U12 1 Fe1U131 Fe1 U13 1 Fe1U231 Fe1 U23 1 Fe1U112 Fe1 U11 2 Fe1U222 Fe1 U22 2 Fe1U332 Fe1 U33 2 Fe1U122 Fe1 U12 2 Fe1U132 Fe1 U13 2 Fe1U232 Fe1 U23 2 Fe1U113 Fe1 U11 3 Fe1U223 Fe1 U22 3 Fe1U333 Fe1 U33 3 Fe1U123 Fe1 U12 3 Fe1U133 Fe1 U13 3 Fe1U233 Fe1 U23 3 Fe1U114 Fe1 U11 4 Fe1U224 Fe1 U22 4 Fe1U334 Fe1 U33 4 Fe1U124 Fe1 U12 4 Fe1U134 Fe1 U13 4 Fe1U234 Fe1 U23 4 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Fe1U111 -0.006(2) -0.006(2) Fe1U221 -0.0046(14) -0.0046(14) Fe1U331 -0.006(4) -0.006(4) Fe1U121 -0.0019(9) 0.0019(9) Fe1U131 -0.0006(11) 0.0006(11) Fe1U231 0.0001(11) 0.0001(11) Fe1U112 0 -0.016(4) Fe1U222 0 -0.0027(17) Fe1U332 0 -0.005(4) Fe1U122 -0.0080(13) 0 Fe1U132 -0.0077(16) 0 Fe1U232 0 0.0048(14) Fe1U113 0.011(2) -0.011(2) Fe1U223 0.0065(15) -0.0065(15) Fe1U333 0.014(3) -0.014(3) Fe1U123 0.0028(9) 0.0028(9) Fe1U133 -0.0006(11) -0.0006(11) Fe1U233 0 0 Fe1U114 0.016(3) 0 Fe1U224 0 0 Fe1U334 0.022(4) 0 Fe1U124 0 0.0019(14) Fe1U134 0 -0.0026(19) Fe1U234 0 0 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Fe1 0.625 0.91