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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 2.4. # # # # 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 # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 20/07/2009' _journal_date_recd_electronic 2009-08-03 _journal_date_accepted 2009-12-10 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2010 _journal_volume 66 _journal_issue 1 _journal_page_first 27 _journal_page_last 33 _journal_paper_doi https://doi.org/10.1107/S0108768109053312 _journal_paper_category FA _journal_coeditor_code CK5041 _publ_contact_author_name 'Jansen, Martin' _publ_contact_author_address ;Max-Planck-Institut fur Festkorperforschung Heisenbergstrasse 1 D-70569 Stuttgart Germany ; _publ_contact_author_email M.Jansen@fkf.mpg.de _publ_contact_author_fax '+49 711 6891502' _publ_contact_author_phone '+49 711 6891500' _publ_section_title ;Structures of incommensurate and commensurate composite crystals Rb~x~MnO~2~ (x = 1.3711, 1.3636) ; loop_ _publ_author_name _publ_author_address 'Nuss, Jurgen' ;Max-Planck-Institut fur Festkorperforschung Heisenbergstrasse 1 D-70569 Stuttgart Germany ; 'Pfeiffer, Steffen' ;Max-Planck-Institut fur Festkorperforschung Heisenbergstrasse 1 D-70569 Stuttgart Germany ; 'van Smaalen, Sander' ;Laboratory of Crystallography University of Bayreuth D- 95440 Bayreuth Germany ; 'Jansen, Martin' ;Max-Planck-Institut fur Festkorperforschung Heisenbergstrasse 1 D-70569 Stuttgart Germany ; data_Rb11Mn8O16 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Mn0.729 O1.458 Rb1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 148.8 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Fddd(00\g)ss0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3+1/2,x4 3 -x1+1/2,x2,-x3+1/2,-x4+1/2 4 x1,-x2+1/2,-x3+1/2,-x4+1/2 5 -x1+1/4,-x2+1/4,-x3+1/4,-x4 6 x1+3/4,x2+1/4,-x3+3/4,-x4 7 x1+1/4,-x2+1/4,x3+1/4,x4+1/2 8 -x1+1/4,x2+1/4,x3+1/4,x4+1/2 9 x1,x2+1/2,x3+1/2,x4 10 -x1,-x2,x3,x4 11 -x1+1/2,x2+1/2,-x3,-x4+1/2 12 x1,-x2,-x3,-x4+1/2 13 -x1+1/4,-x2+3/4,-x3+3/4,-x4 14 x1+3/4,x2+3/4,-x3+1/4,-x4 15 x1+1/4,-x2+3/4,x3+3/4,x4+1/2 16 -x1+1/4,x2+3/4,x3+3/4,x4+1/2 17 x1+1/2,x2,x3+1/2,x4 18 -x1+1/2,-x2+1/2,x3,x4 19 -x1,x2,-x3,-x4+1/2 20 x1+1/2,-x2+1/2,-x3,-x4+1/2 21 -x1+3/4,-x2+1/4,-x3+3/4,-x4 22 x1+1/4,x2+1/4,-x3+1/4,-x4 23 x1+3/4,-x2+1/4,x3+3/4,x4+1/2 24 -x1+3/4,x2+1/4,x3+3/4,x4+1/2 25 x1+1/2,x2+1/2,x3,x4 26 -x1+1/2,-x2,x3+1/2,x4 27 -x1,x2+1/2,-x3+1/2,-x4+1/2 28 x1+1/2,-x2,-x3+1/2,-x4+1/2 29 -x1+3/4,-x2+3/4,-x3+1/4,-x4 30 x1+1/4,x2+3/4,-x3+3/4,-x4 31 x1+3/4,-x2+3/4,x3+1/4,x4+1/2 32 -x1+3/4,x2+3/4,x3+1/4,x4+1/2 _cell_length_a 12.2070(8) _cell_length_b 20.1548(14) _cell_length_c 3.9753(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 978.04(12) _cell_formula_units_Z 16 _cell_measurement_reflns_used 6202 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 35.0 _cell_measurement_temperature 296(2) _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 1.45873(3) _exptl_crystal_type_of_structure comp _exptl_crystal_description fragment _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad 0.10 _exptl_crystal_density_diffrn 4.0421 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1070 _exptl_absorpt_coefficient_mu 23.39 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ;Semi empirical absorption correction with SADABS, G.M. Sheldrick, SADABS, Version 2008/1, University of G\"ottingen. Germany. ; _exptl_absorpt_correction_T_min 0.055 _exptl_absorpt_correction_T_max 0.156 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD, APEX I' _diffrn_measurement_device 'three-cycle diffractometer' _diffrn_measurement_method \wscan _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 57761 _diffrn_reflns_av_R_equivalents 0.0593 _diffrn_reflns_av_unetI/netI 0.0491 _diffrn_reflns_theta_min 0.93 _diffrn_reflns_theta_max 35.04 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 7 _diffrn_reflns_limit_index_m_1_min -7 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 11525 _reflns_number_gt 4058 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.1608 _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.0504 _refine_ls_goodness_of_fit_ref 1.18 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 11525 _refine_ls_number_parameters 139 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0168 _refine_ls_shift/su_mean 0.0006 _refine_diff_density_max 1.67 _refine_diff_density_min -2.04 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? 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 _reflns_class_wR_factor_all Main 'Main reflections' 1662 1195 0.0274 0.0413 0.0395 Sat1 '1st-order satellites' 2599 1685 0.0378 0.0802 0.0387 Sat2 '2nd-order satellites' 1972 794 0.0805 0.2372 0.0701 Sat3 '3rd-order satellites' 1876 322 0.1950 0.6410 0.2020 Sat4 '4th-order satellites' 1888 46 0.5990 1.3410 0.6320 Sat5 '5th-order satellites' 1528 16 0.4820 1.8920 0.6780 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Rb -0.939 2.968 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.337 0.728 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'SMART32 (Bruker AXS)' _computing_cell_refinement 'SAINT (Bruker AXS)' _computing_data_reduction 'SAINT (Bruker AXS)' _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rb Rb1 1 0 0.333668(8) 0 0.03085(6) Uani d . 1 . . Mn Mn1 1 0 0 0.25 0.01526(5) Uani d . 1 . . O O1 2 0.07780(11) 0.03818(6) 0.75 0.0334(3) Uani d . 0.5 . . 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 Rb1 0.02382(9) 0.02341(9) 0.04532(13) 0 0.00298(9) 0 Rb Mn1 0.01779(10) 0.01488(9) 0.01311(9) 0 0 0 Mn O1 0.0438(7) 0.0363(6) 0.0200(4) -0.0153(6) -0.0006(5) -0.0052(4) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 1.45870 2 0.00000 2.91740 3 0.00000 4.37610 4 0.00000 5.83480 5 0.00000 7.29350 6 0.00000 8.75220 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 Rb1x1 Rb1 x 1 Rb1y1 Rb1 y 1 Rb1z1 Rb1 z 1 Rb1x2 Rb1 x 2 Rb1y2 Rb1 y 2 Rb1z2 Rb1 z 2 Rb1x3 Rb1 x 3 Rb1y3 Rb1 y 3 Rb1z3 Rb1 z 3 Rb1x4 Rb1 x 4 Rb1y4 Rb1 y 4 Rb1z4 Rb1 z 4 Rb1x5 Rb1 x 5 Rb1y5 Rb1 y 5 Rb1z5 Rb1 z 5 Rb1x6 Rb1 x 6 Rb1y6 Rb1 y 6 Rb1z6 Rb1 z 6 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn1x2 Mn1 x 2 Mn1y2 Mn1 y 2 Mn1z2 Mn1 z 2 Mn1x3 Mn1 x 3 Mn1y3 Mn1 y 3 Mn1z3 Mn1 z 3 Mn1x4 Mn1 x 4 Mn1y4 Mn1 y 4 Mn1z4 Mn1 z 4 Mn1x5 Mn1 x 5 Mn1y5 Mn1 y 5 Mn1z5 Mn1 z 5 Mn1x6 Mn1 x 6 Mn1y6 Mn1 y 6 Mn1z6 Mn1 z 6 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Rb1x1 0.00695(2) 0 Rb1y1 0 -0.008670(19) Rb1z1 -0.02282(8) 0 Rb1x2 0 -0.00026(2) Rb1y2 0.000392(10) 0 Rb1z2 0 -0.03264(6) Rb1x3 -0.00023(3) 0 Rb1y3 0 0.000772(15) Rb1z3 0.00459(7) 0 Rb1x4 0 -0.00054(5) Rb1y4 0.00005(3) 0 Rb1z4 0 -0.00154(13) Rb1x5 0.00021(6) 0 Rb1y5 0 0.00013(5) Rb1z5 0.00222(16) 0 Rb1x6 0 -0.0004(2) Rb1y6 -0.00058(10) 0 Rb1z6 0 0.0139(4) Mn1x1 0 0 Mn1y1 0 0 Mn1z1 0 -0.01481(9) Mn1x2 0 0 Mn1y2 0 0 Mn1z2 0 0.00008(10) Mn1x3 0 0 Mn1y3 0 0 Mn1z3 0 0.01086(11) Mn1x4 0 0 Mn1y4 0 0 Mn1z4 0 0.00205(10) Mn1x5 0 0 Mn1y5 0 0 Mn1z5 0 -0.00103(11) Mn1x6 0 0 Mn1y6 0 0 Mn1z6 0 -0.00061(11) O1x1 0 0 O1y1 0 0 O1z1 0 -0.0255(6) O1x2 -0.0212(3) -0.0489(2) O1y2 -0.00157(16) 0.03850(14) O1z2 0.0025(13) -0.0093(9) O1x3 -0.0421(4) 0.0064(3) O1y3 0.0274(2) 0.00152(16) O1z3 -0.0093(16) 0.0107(11) O1x4 0 0.0130(4) O1y4 0 -0.0074(2) O1z4 0 0.0061(12) 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 Rb1U111 Rb1 U11 1 Rb1U221 Rb1 U22 1 Rb1U331 Rb1 U33 1 Rb1U121 Rb1 U12 1 Rb1U131 Rb1 U13 1 Rb1U231 Rb1 U23 1 Rb1U112 Rb1 U11 2 Rb1U222 Rb1 U22 2 Rb1U332 Rb1 U33 2 Rb1U122 Rb1 U12 2 Rb1U132 Rb1 U13 2 Rb1U232 Rb1 U23 2 Rb1U113 Rb1 U11 3 Rb1U223 Rb1 U22 3 Rb1U333 Rb1 U33 3 Rb1U123 Rb1 U12 3 Rb1U133 Rb1 U13 3 Rb1U233 Rb1 U23 3 Rb1U114 Rb1 U11 4 Rb1U224 Rb1 U22 4 Rb1U334 Rb1 U33 4 Rb1U124 Rb1 U12 4 Rb1U134 Rb1 U13 4 Rb1U234 Rb1 U23 4 Rb1U115 Rb1 U11 5 Rb1U225 Rb1 U22 5 Rb1U335 Rb1 U33 5 Rb1U125 Rb1 U12 5 Rb1U135 Rb1 U13 5 Rb1U235 Rb1 U23 5 Rb1U116 Rb1 U11 6 Rb1U226 Rb1 U22 6 Rb1U336 Rb1 U33 6 Rb1U126 Rb1 U12 6 Rb1U136 Rb1 U13 6 Rb1U236 Rb1 U23 6 Mn1U111 Mn1 U11 1 Mn1U221 Mn1 U22 1 Mn1U331 Mn1 U33 1 Mn1U121 Mn1 U12 1 Mn1U131 Mn1 U13 1 Mn1U231 Mn1 U23 1 Mn1U112 Mn1 U11 2 Mn1U222 Mn1 U22 2 Mn1U332 Mn1 U33 2 Mn1U122 Mn1 U12 2 Mn1U132 Mn1 U13 2 Mn1U232 Mn1 U23 2 Mn1U113 Mn1 U11 3 Mn1U223 Mn1 U22 3 Mn1U333 Mn1 U33 3 Mn1U123 Mn1 U12 3 Mn1U133 Mn1 U13 3 Mn1U233 Mn1 U23 3 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Rb1U111 0 0.00253(10) Rb1U221 0 -0.00002(8) Rb1U331 0 0.02294(17) Rb1U121 -0.00180(8) 0 Rb1U131 0 -0.00413(10) Rb1U231 -0.01033(8) 0 Rb1U112 -0.00092(10) 0 Rb1U222 0.00356(9) 0 Rb1U332 -0.02501(16) 0 Rb1U122 0 0.00026(8) Rb1U132 0.00320(11) 0 Rb1U232 0 -0.00271(10) Rb1U113 0 0.00131(17) Rb1U223 0 0.00081(16) Rb1U333 0 -0.01566(17) Rb1U123 0.00000(15) 0 Rb1U133 0 0.00305(12) Rb1U233 0.00064(10) 0 Rb1U114 0.0037(2) 0 Rb1U224 -0.0015(2) 0 Rb1U334 0.0224(2) 0 Rb1U124 0 -0.0023(2) Rb1U134 -0.00067(19) 0 Rb1U234 0 -0.00109(19) Rb1U115 0 -0.0012(4) Rb1U225 0 -0.0023(4) Rb1U335 0 0.0126(3) Rb1U125 0.0020(3) 0 Rb1U135 0 -0.0077(2) Rb1U235 -0.0021(3) 0 Rb1U116 0.0080(6) 0 Rb1U226 -0.0047(6) 0 Rb1U336 -0.0142(5) 0 Rb1U126 0 -0.0011(4) Rb1U136 0.0025(5) 0 Rb1U236 0 -0.0039(4) Mn1U111 -0.00269(11) 0 Mn1U221 -0.00111(11) 0 Mn1U331 -0.00112(10) 0 Mn1U121 0 0.00190(9) Mn1U131 0 0 Mn1U231 0 0 Mn1U112 -0.00310(12) 0 Mn1U222 0.00118(11) 0 Mn1U332 -0.00035(12) 0 Mn1U122 0 -0.00041(11) Mn1U132 0 0 Mn1U232 0 0 Mn1U113 0.00033(16) 0 Mn1U223 0.00027(13) 0 Mn1U333 0.00059(13) 0 Mn1U123 0 -0.00054(12) Mn1U133 0 0 Mn1U233 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 0 0 O1U131 0 0 O1U231 0 0 O1U112 0.020(2) 0.0470(11) O1U222 -0.0158(16) -0.0126(9) O1U332 -0.0025(10) -0.0026(6) O1U122 0.0128(17) -0.0154(8) O1U132 -0.0036(14) 0.0068(6) O1U232 -0.0057(12) 0.0012(6) O1U113 0.0335(13) -0.0003(19) O1U223 -0.0092(10) 0.0144(18) O1U333 0.0029(6) 0.0016(12) O1U123 -0.0058(9) -0.0125(17) O1U133 -0.0012(8) 0.0037(14) O1U233 0.0039(7) 0.0057(13) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w O1 0.25 0.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Rb1 Rb1 . 2_554 yes 4.125(3) 3.492(2) 3.917(3) Rb1 Rb1 . 2_555 yes 4.125(3) 3.492(2) 3.921(3) Rb1 Mn1 . 9_555 yes 3.899(3) 3.3875(15) 356.1(2) Rb1 Mn1 . 9_556 yes 4.817(2) 3.3875(15) 401.7(2) Rb1 Mn1 . 5_555 yes 4.781(2) 3.460(3) 415.4(3) Rb1 Mn1 . 5_556 yes 3.974(2) 3.459(3) 368.0(3) Rb1 Mn1 . 21_456 yes 4.175(2) 3.459(3) 368.8(3) Rb1 O1 . 2_554 yes 3.166(12) 2.838(11) 143.8(5) Rb1 O1 . 2_555 yes 3.365(11) 2.900(11) 90.5(3) Rb1 O1 . 2_556 yes 5.322(10) 2.900(11) 283.0(8) Rb1 O1 . 4_555 yes 4.539(11) 2.900(11) 190.2(6) Rb1 O1 . 4_556 yes 3.365(11) 2.838(11) 225.6(7) Rb1 O1 . 5_556 yes 3.985(10) 2.754(12) 191.1(6) Rb1 O1 . 6_455 yes 3.898(11) 2.893(10) 114.3(4) Rb1 O1 . 6_456 yes 3.016(10) 2.802(9) 112.7(4) Rb1 O1 . 6_457 yes 4.330(10) 2.646(9) 226.5(8) Rb1 O1 . 22_557 yes 5.656(12) 3.297(10) 130.4(3) Rb1 O1 . 23_454 yes 4.312(9) 2.763(11) 206.9(6) Rb1 O1 . 23_455 yes 5.365(12) 2.754(12) 117.7(3) Rb1 O1 . 8_553 yes 4.330(10) 2.930(11) 120.7(4) Rb1 O1 . 8_554 yes 2.930(11) 2.646(9) 108.7(4) Rb1 O1 . 8_555 yes 3.898(11) 2.802(9) 224.1(8) Rb1 O1 . 24_454 yes 4.715(11) 3.297(10) 252.4(6) Mn1 Mn1 . 1_554 yes 2.7861(12) 2.6560(14) 2.7248(12) Mn1 Mn1 . 1_556 yes 2.7861(12) 2.6560(14) 2.7258(12) Mn1 O1 . 1_554 yes 2.010(11) 1.830(8) 1.967(9) Mn1 O1 . . yes 1.942(10) 1.863(10) 1.885(9) Mn1 O1 . 10_554 yes 2.010(11) 1.830(8) 1.967(9) Mn1 O1 . 10_555 yes 1.942(10) 1.863(10) 1.885(9) Mn1 O1 . 19_555 yes 1.941(10) 1.861(8) 1.884(9) Mn1 O1 . 19_556 yes 2.010(10) 1.839(8) 1.965(9) Mn1 O1 . 12_555 yes 1.941(10) 1.861(8) 1.884(9) Mn1 O1 . 12_556 yes 2.010(10) 1.839(8) 1.965(9) O1 O1 . 1_554 yes 3.076(14) 2.733(14) 2.952(13) O1 O1 . 1_556 yes 3.076(13) 2.750(14) 2.955(13) O1 O1 . 10_555 yes 2.879(15) 2.481(12) 2.719(14) O1 O1 . 19_557 yes 3.385(14) 3.213(14) 3.299(14) O1 O1 . 12_555 yes 2.895(14) 2.802(12) 2.823(13) 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av Rb1 Rb1 Rb1 2_554 . 2_555 yes 62.57(5) 58.32(6) 60.91(5) Mn1 Mn1 Mn1 1_554 . 1_556 yes 180 180 180 Mn1 Mn1 O1 1_554 . 1_554 yes 46.5(3) 42.0(3) 43.7(3) Mn1 Mn1 O1 1_554 . . yes 138.8(3) 131.6(3) 133.8(3) Mn1 Mn1 O1 1_554 . 10_554 yes 46.5(3) 42.0(3) 43.7(3) Mn1 Mn1 O1 1_554 . 10_555 yes 138.8(3) 131.6(3) 133.8(3) Mn1 Mn1 O1 1_554 . 19_555 yes 48.4(3) 41.4(3) 46.3(3) Mn1 Mn1 O1 1_554 . 19_556 yes 138.0(3) 133.5(3) 136.3(3) Mn1 Mn1 O1 1_554 . 12_555 yes 48.4(3) 41.4(3) 46.3(3) Mn1 Mn1 O1 1_554 . 12_556 yes 138.0(3) 133.5(3) 136.3(3) Mn1 Mn1 O1 1_556 . 1_554 yes 138.0(3) 133.5(3) 136.3(3) Mn1 Mn1 O1 1_556 . . yes 48.4(3) 41.2(3) 46.2(3) Mn1 Mn1 O1 1_556 . 10_554 yes 138.0(3) 133.5(3) 136.3(3) Mn1 Mn1 O1 1_556 . 10_555 yes 48.4(3) 41.2(3) 46.2(3) Mn1 Mn1 O1 1_556 . 19_555 yes 138.6(3) 131.6(3) 133.7(3) Mn1 Mn1 O1 1_556 . 19_556 yes 46.5(3) 42.0(3) 43.7(3) Mn1 Mn1 O1 1_556 . 12_555 yes 138.6(3) 131.6(3) 133.7(3) Mn1 Mn1 O1 1_556 . 12_556 yes 46.5(3) 42.0(3) 43.7(3) O1 Mn1 O1 1_554 . . yes 104.9(5) 95.4(4) 100.9(4) O1 Mn1 O1 1_554 . 10_554 yes 92.9(4) 83.9(4) 87.4(4) O1 Mn1 O1 1_554 . 10_555 yes 153.8(4) 138.9(4) 143.6(4) O1 Mn1 O1 1_554 . 19_556 yes 115.6(4) 109.2(4) 112.1(4) O1 Mn1 O1 1_554 . 12_556 yes 133.3(4) 126.0(4) 129.9(4) O1 Mn1 O1 . . 10_554 yes 153.8(5) 138.9(4) 143.6(4) O1 Mn1 O1 . . 10_555 yes 96.7(4) 82.3(4) 92.4(4) O1 Mn1 O1 . . 19_555 yes 150.4(4) 144.3(4) 148.9(4) O1 Mn1 O1 . . 12_555 yes 101.1(4) 96.5(4) 97.7(4) O1 Mn1 O1 10_554 . 10_555 yes 104.9(5) 95.4(4) 100.9(4) O1 Mn1 O1 10_554 . 19_556 yes 133.3(4) 126.0(4) 129.9(4) O1 Mn1 O1 10_554 . 12_556 yes 115.6(4) 109.2(4) 112.1(4) O1 Mn1 O1 10_555 . 19_555 yes 101.1(4) 96.5(4) 97.7(4) O1 Mn1 O1 10_555 . 12_555 yes 150.4(4) 144.3(4) 148.9(4) O1 Mn1 O1 19_555 . 19_556 yes 104.9(4) 95.6(5) 100.8(4) O1 Mn1 O1 19_555 . 12_555 yes 96.7(4) 82.9(4) 92.5(4) O1 Mn1 O1 19_555 . 12_556 yes 153.0(5) 138.9(4) 143.8(4) O1 Mn1 O1 19_556 . 12_555 yes 153.0(4) 138.9(4) 143.8(4) O1 Mn1 O1 19_556 . 12_556 yes 92.9(4) 84.0(4) 87.4(4) O1 Mn1 O1 12_555 . 12_556 yes 104.9(4) 95.6(5) 100.8(4) Mn1 O1 Mn1 . . 1_556 yes 96.6(4) 85.6(4) 90.1(4) Mn1 O1 O1 . . 1_554 yes 41.9(3) 38.2(3) 39.9(3) Mn1 O1 O1 . . 1_556 yes 132.8(5) 119.1(6) 123.8(5) Mn1 O1 O1 . . 10_555 yes 48.8(3) 41.6(3) 43.8(3) Mn1 O1 O1 . . 19_557 yes 114.9(4) 107.5(4) 110.8(4) Mn1 O1 O1 . . 12_555 yes 42.2(3) 39.2(3) 41.2(3) Mn1 O1 O1 1_556 . 1_554 yes 125.8(6) 116.1(5) 119.8(4) Mn1 O1 O1 1_556 . 1_556 yes 42.5(3) 36.6(3) 39.2(3) Mn1 O1 O1 1_556 . 10_555 yes 48.0(3) 43.5(3) 46.3(3) Mn1 O1 O1 1_556 . 19_557 yes 35.6(3) 32.2(3) 33.9(2) Mn1 O1 O1 1_556 . 12_555 yes 128.8(5) 121.9(5) 126.6(5) O1 O1 O1 1_554 . 10_555 yes 81.5(4) 75.7(4) 78.1(4) O1 O1 O1 1_554 . 19_557 yes 152.6(4) 148.3(4) 149.1(4) O1 O1 O1 1_556 . 10_555 yes 87.0(4) 78.2(4) 81.5(4) O1 O1 O1 1_556 . 12_555 yes 169.1(5) 159.6(6) 164.4(5) O1 O1 O1 10_555 . 19_557 yes 74.8(4) 69.6(3) 72.1(3) O1 O1 O1 10_555 . 12_555 yes 84.1(4) 78.4(4) 82.4(4) O1 O1 O1 19_557 . 12_555 yes 155.5(5) 148.4(5) 153.5(5) data_Rb15Mn11O22 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Mn0.733 O1.467 Rb1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 149.2 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Fddd(00\g)ss0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2+1/2,x3+1/2,x4 3 -x1+1/2,x2,-x3+1/2,-x4+1/2 4 x1,-x2+1/2,-x3+1/2,-x4+1/2 5 -x1+1/4,-x2+1/4,-x3+1/4,-x4 6 x1+3/4,x2+1/4,-x3+3/4,-x4 7 x1+1/4,-x2+1/4,x3+1/4,x4+1/2 8 -x1+1/4,x2+1/4,x3+1/4,x4+1/2 9 x1,x2+1/2,x3+1/2,x4 10 -x1,-x2,x3,x4 11 -x1+1/2,x2+1/2,-x3,-x4+1/2 12 x1,-x2,-x3,-x4+1/2 13 -x1+1/4,-x2+3/4,-x3+3/4,-x4 14 x1+3/4,x2+3/4,-x3+1/4,-x4 15 x1+1/4,-x2+3/4,x3+3/4,x4+1/2 16 -x1+1/4,x2+3/4,x3+3/4,x4+1/2 17 x1+1/2,x2,x3+1/2,x4 18 -x1+1/2,-x2+1/2,x3,x4 19 -x1,x2,-x3,-x4+1/2 20 x1+1/2,-x2+1/2,-x3,-x4+1/2 21 -x1+3/4,-x2+1/4,-x3+3/4,-x4 22 x1+1/4,x2+1/4,-x3+1/4,-x4 23 x1+3/4,-x2+1/4,x3+3/4,x4+1/2 24 -x1+3/4,x2+1/4,x3+3/4,x4+1/2 25 x1+1/2,x2+1/2,x3,x4 26 -x1+1/2,-x2,x3+1/2,x4 27 -x1,x2+1/2,-x3+1/2,-x4+1/2 28 x1+1/2,-x2,-x3+1/2,-x4+1/2 29 -x1+3/4,-x2+3/4,-x3+1/4,-x4 30 x1+1/4,x2+3/4,-x3+3/4,-x4 31 x1+3/4,-x2+3/4,x3+1/4,x4+1/2 32 -x1+3/4,x2+3/4,x3+1/4,x4+1/2 _cell_length_a 12.1639(4) _cell_length_b 20.1013(7) _cell_length_c 3.9865(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 974.74(7) _cell_formula_units_Z 16 _cell_measurement_reflns_used 4478 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 33.8 _cell_measurement_temperature 296(2) _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 1.46667 _exptl_crystal_type_of_structure comp _exptl_crystal_description fragment _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad 0.10 _exptl_crystal_density_diffrn 4.0657 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1073 _exptl_absorpt_coefficient_mu 23.57 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ;Semi empirical absorption correction with SADABS, G.M. Sheldrick, SADABS, Version 2008/1, University of G\"ottingen. Germany. ; _exptl_absorpt_correction_T_min 0.059 _exptl_absorpt_correction_T_max 0.166 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD, APEX I' _diffrn_measurement_device 'three-cycle diffractometer' _diffrn_measurement_method \wscan _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 79001 _diffrn_reflns_av_R_equivalents 0.0963 _diffrn_reflns_av_unetI/netI 0.0756 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 38.05 _diffrn_reflns_theta_full 38.05 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 8 _diffrn_reflns_limit_index_m_1_min -8 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 9909 _reflns_number_gt 2130 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.2787 _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_gt 0.0465 _refine_ls_wR_factor_ref 0.0587 _refine_ls_goodness_of_fit_ref 1.17 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 9909 _refine_ls_number_parameters 143 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0084 _refine_ls_shift/su_mean 0.0002 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? 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 _reflns_class_wR_factor_all Main 'Main reflections' 1052 729 0.0308 0.0484 0.0357 Sat1 '1st-order satellites' 1665 908 0.0440 0.1160 0.0512 Sat2 '2nd-order satellites' 1267 381 0.0749 0.3045 0.0951 Sat3 '3rd-order satellites' 1178 101 0.1630 0.8590 0.2810 Sat4 '4th-order satellites' 1200 7 0.2440 1.4120 0.5350 Sat5 '5th-order satellites' 1212 3 0.2540 2.1950 0.6270 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Rb -0.939 2.968 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.337 0.728 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'SMART32 (Bruker AXS)' _computing_cell_refinement 'SAINT (Bruker AXS)' _computing_data_reduction 'SAINT (Bruker AXS)' _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rb Rb1 1 0 0.333818(17) 0 0.02096(7) Uani d . 1 . . Mn Mn1 1 0 0 0.25 0.01076(7) Uani d . 1 . . O O1 2 0.0762(2) 0.03829(10) 0.75 0.0295(5) Uani d . 0.5 . . 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 Rb1 0.01193(10) 0.01349(9) 0.03745(17) 0 0.00060(9) 0 Rb Mn1 0.01063(12) 0.00840(11) 0.01326(12) 0 0 0 Mn O1 0.0422(12) 0.0236(7) 0.0226(7) -0.0116(11) -0.0011(8) -0.0042(7) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 1.46667 2 0.00000 2.93333 3 0.00000 4.40000 4 0.00000 5.86667 5 0.00000 7.33333 6 0.00000 8.80000 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 Rb1x1 Rb1 x 1 Rb1y1 Rb1 y 1 Rb1z1 Rb1 z 1 Rb1x2 Rb1 x 2 Rb1y2 Rb1 y 2 Rb1z2 Rb1 z 2 Rb1x3 Rb1 x 3 Rb1y3 Rb1 y 3 Rb1z3 Rb1 z 3 Rb1x4 Rb1 x 4 Rb1y4 Rb1 y 4 Rb1z4 Rb1 z 4 Rb1x5 Rb1 x 5 Rb1y5 Rb1 y 5 Rb1z5 Rb1 z 5 Rb1x6 Rb1 x 6 Rb1y6 Rb1 y 6 Rb1z6 Rb1 z 6 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn1x2 Mn1 x 2 Mn1y2 Mn1 y 2 Mn1z2 Mn1 z 2 Mn1x3 Mn1 x 3 Mn1y3 Mn1 y 3 Mn1z3 Mn1 z 3 Mn1x4 Mn1 x 4 Mn1y4 Mn1 y 4 Mn1z4 Mn1 z 4 Mn1x5 Mn1 x 5 Mn1y5 Mn1 y 5 Mn1z5 Mn1 z 5 Mn1x6 Mn1 x 6 Mn1y6 Mn1 y 6 Mn1z6 Mn1 z 6 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Rb1x1 0.00667(3) 0 Rb1y1 0 -0.00864(3) Rb1z1 -0.02467(11) 0 Rb1x2 0 -0.00034(3) Rb1y2 0.000229(16) 0 Rb1z2 0 -0.03706(7) Rb1x3 -0.00034(4) 0 Rb1y3 0 0.00072(2) Rb1z3 0.00712(11) 0 Rb1x4 0 -0.00068(8) Rb1y4 0.00003(4) 0 Rb1z4 0 0.00217(15) Rb1x5 0.00076(9) 0 Rb1y5 0 0.00010(5) Rb1z5 -0.0029(2) 0 Rb1x6 0 -0.00216(10) Rb1y6 -0.00022(6) 0 Rb1z6 0 -0.0004(2) Mn1x1 0 0 Mn1y1 0 0 Mn1z1 0 -0.01492(14) Mn1x2 0 0 Mn1y2 0 0 Mn1z2 0 -0.00214(17) Mn1x3 0 0 Mn1y3 0 0 Mn1z3 0 0.0128(2) Mn1x4 0 0 Mn1y4 0 0 Mn1z4 0 0.00241(16) Mn1x5 0 0 Mn1y5 0 0 Mn1z5 0 -0.0030(2) Mn1x6 0 0 Mn1y6 0 0 Mn1z6 0 -0.00354(19) O1x1 0 0 O1y1 0 0 O1z1 0 -0.0218(11) O1x2 -0.0256(6) -0.0528(5) O1y2 -0.0035(3) 0.0386(2) O1z2 0.008(2) -0.0143(14) O1x3 -0.0481(8) 0.0107(5) O1y3 0.0270(4) 0.0020(3) O1z3 -0.025(2) 0.0125(19) O1x4 0 0.0164(7) O1y4 0 -0.0067(4) O1z4 0 0.0158(19) 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 Rb1U111 Rb1 U11 1 Rb1U221 Rb1 U22 1 Rb1U331 Rb1 U33 1 Rb1U121 Rb1 U12 1 Rb1U131 Rb1 U13 1 Rb1U231 Rb1 U23 1 Rb1U112 Rb1 U11 2 Rb1U222 Rb1 U22 2 Rb1U332 Rb1 U33 2 Rb1U122 Rb1 U12 2 Rb1U132 Rb1 U13 2 Rb1U232 Rb1 U23 2 Rb1U113 Rb1 U11 3 Rb1U223 Rb1 U22 3 Rb1U333 Rb1 U33 3 Rb1U123 Rb1 U12 3 Rb1U133 Rb1 U13 3 Rb1U233 Rb1 U23 3 Rb1U114 Rb1 U11 4 Rb1U224 Rb1 U22 4 Rb1U334 Rb1 U33 4 Rb1U124 Rb1 U12 4 Rb1U134 Rb1 U13 4 Rb1U234 Rb1 U23 4 Rb1U115 Rb1 U11 5 Rb1U225 Rb1 U22 5 Rb1U335 Rb1 U33 5 Rb1U125 Rb1 U12 5 Rb1U135 Rb1 U13 5 Rb1U235 Rb1 U23 5 Rb1U116 Rb1 U11 6 Rb1U226 Rb1 U22 6 Rb1U336 Rb1 U33 6 Rb1U126 Rb1 U12 6 Rb1U136 Rb1 U13 6 Rb1U236 Rb1 U23 6 Mn1U111 Mn1 U11 1 Mn1U221 Mn1 U22 1 Mn1U331 Mn1 U33 1 Mn1U121 Mn1 U12 1 Mn1U131 Mn1 U13 1 Mn1U231 Mn1 U23 1 Mn1U112 Mn1 U11 2 Mn1U222 Mn1 U22 2 Mn1U332 Mn1 U33 2 Mn1U122 Mn1 U12 2 Mn1U132 Mn1 U13 2 Mn1U232 Mn1 U23 2 Mn1U113 Mn1 U11 3 Mn1U223 Mn1 U22 3 Mn1U333 Mn1 U33 3 Mn1U123 Mn1 U12 3 Mn1U133 Mn1 U13 3 Mn1U233 Mn1 U23 3 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Rb1U111 0 -0.00056(13) Rb1U221 0 0.00053(11) Rb1U331 0 0.0212(3) Rb1U121 -0.00017(9) 0 Rb1U131 0 -0.00457(14) Rb1U231 -0.00638(8) 0 Rb1U112 -0.00151(13) 0 Rb1U222 0.00350(12) 0 Rb1U332 -0.0301(2) 0 Rb1U122 0 0.00146(10) Rb1U132 0.00101(17) 0 Rb1U232 0 -0.00306(11) Rb1U113 0 0.0017(2) Rb1U223 0 0.0012(2) Rb1U333 0 -0.0185(2) Rb1U123 0.00082(18) 0 Rb1U133 0 0.00229(18) Rb1U233 0.00192(13) 0 Rb1U114 0.0022(3) 0 Rb1U224 -0.0024(3) 0 Rb1U334 0.0250(3) 0 Rb1U124 0 -0.0009(2) Rb1U134 -0.0021(3) 0 Rb1U234 0 0.0008(2) Rb1U115 0 -0.0021(4) Rb1U225 0 -0.0028(4) Rb1U335 0 0.0151(4) Rb1U125 0.0013(4) 0 Rb1U135 0 -0.0063(3) Rb1U235 -0.0052(3) 0 Rb1U116 -0.0035(4) 0 Rb1U226 -0.0056(4) 0 Rb1U336 -0.0048(4) 0 Rb1U126 0 0.0008(4) Rb1U136 0.0017(4) 0 Rb1U236 0 0.0018(3) Mn1U111 -0.00023(15) 0 Mn1U221 -0.00072(15) 0 Mn1U331 -0.00134(18) 0 Mn1U121 0 0.00120(13) Mn1U131 0 0 Mn1U231 0 0 Mn1U112 -0.00255(16) 0 Mn1U222 0.00068(15) 0 Mn1U332 0.0003(2) 0 Mn1U122 0 0.00031(16) Mn1U132 0 0 Mn1U232 0 0 Mn1U113 0.0002(2) 0 Mn1U223 0.00043(19) 0 Mn1U333 0.0022(2) 0 Mn1U123 0 -0.00165(16) Mn1U133 0 0 Mn1U233 0 0 O1U111 0 0 O1U221 0 0 O1U331 0 0 O1U121 0 0 O1U131 0 0 O1U231 0 0 O1U112 0.031(3) 0.054(2) O1U222 -0.014(2) -0.0050(12) O1U332 0.0052(17) -0.0031(10) O1U122 0.018(3) -0.0195(15) O1U132 -0.003(2) 0.0072(11) O1U232 -0.0067(19) -0.0013(9) O1U113 0.039(2) -0.003(3) O1U223 -0.0103(12) 0.013(3) O1U333 0.0016(11) -0.010(2) O1U123 -0.0084(16) -0.022(3) O1U133 -0.0014(13) 0.001(2) O1U233 0.0053(11) 0.007(2) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w O1 0.25 0.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Rb1 Mn1 . 9_555 yes 3.852(2) 3.392(2) 52.82(3) Rb1 Mn1 . 9_556 yes 4.786(2) 3.392(2) 59.11(4) Rb1 Mn1 . 5_555 yes 4.741(3) 3.450(3) 61.87(4) Rb1 Mn1 . 5_556 yes 3.951(3) 3.443(2) 54.37(4) Rb1 Mn1 . 21_456 yes 4.090(3) 3.443(2) 54.46(4) Rb1 O1 . 9_555 yes 4.072(18) 3.470(16) 14.99(6) Rb1 O1 . 2_554 yes 3.06(2) 2.85(2) 20.76(12) Rb1 O1 . 2_555 yes 3.361(16) 3.158(18) 13.10(7) Rb1 O1 . 2_556 yes 5.254(18) 2.894(18) 43.6(2) Rb1 O1 . 27_556 yes 5.205(19) 3.470(16) 48.79(18) Rb1 O1 . 4_555 yes 4.43(2) 2.894(18) 28.73(16) Rb1 O1 . 4_556 yes 3.361(16) 2.85(2) 33.86(19) Rb1 O1 . 5_556 yes 3.733(13) 2.74(2) 27.42(15) Rb1 O1 . 6_455 yes 3.882(19) 2.87(2) 16.44(10) Rb1 O1 . 6_456 yes 3.130(19) 2.81(2) 17.45(12) Rb1 O1 . 6_457 yes 4.33(2) 2.670(18) 34.1(2) Rb1 O1 . 22_557 yes 5.68(2) 3.196(19) 17.86(8) Rb1 O1 . 23_454 yes 4.344(17) 2.798(13) 30.32(15) Rb1 O1 . 23_455 yes 5.351(18) 2.74(2) 16.15(8) Rb1 O1 . 8_553 yes 4.33(2) 2.99(2) 17.42(10) Rb1 O1 . 8_554 yes 2.894(18) 2.670(18) 16.71(12) Rb1 O1 . 8_555 yes 3.882(19) 2.81(2) 33.9(2) Rb1 O1 . 24_454 yes 4.576(14) 3.196(19) 36.16(17) Mn1 Mn1 . 1_554 yes 2.796(2) 2.641(2) 2.718(2) Mn1 Mn1 . 1_556 yes 2.796(2) 2.641(2) 2.718(2) Mn1 O1 . 1_554 yes 2.005(14) 1.862(16) 1.962(16) Mn1 O1 . . yes 1.934(17) 1.857(13) 1.889(16) Mn1 O1 . 10_554 yes 2.005(14) 1.862(16) 1.962(16) Mn1 O1 . 10_555 yes 1.934(17) 1.857(13) 1.889(16) Mn1 O1 . 19_555 yes 1.934(17) 1.857(13) 1.889(16) Mn1 O1 . 19_556 yes 2.005(14) 1.862(16) 1.962(16) Mn1 O1 . 12_555 yes 1.934(17) 1.857(13) 1.889(16) Mn1 O1 . 12_556 yes 2.005(14) 1.862(16) 1.962(16) O1 O1 . 1_554 yes 3.09(2) 2.80(2) 2.97(2) O1 O1 . 1_556 yes 3.09(2) 2.80(2) 2.97(2) O1 O1 . 10_555 yes 2.857(18) 2.58(3) 2.73(2) O1 O1 . 19_557 yes 3.37(2) 3.17(2) 3.27(2) O1 O1 . 12_555 yes 2.88(2) 2.81(2) 2.83(2) 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av Mn1 Mn1 Mn1 1_554 . 1_556 yes 180 180 180 Mn1 Mn1 O1 1_554 . 1_554 yes 46.5(5) 42.2(6) 44.0(5) Mn1 Mn1 O1 1_554 . . yes 138.1(6) 131.4(5) 133.8(6) Mn1 Mn1 O1 1_554 . 10_554 yes 46.5(5) 42.2(6) 44.0(5) Mn1 Mn1 O1 1_554 . 10_555 yes 138.1(6) 131.4(5) 133.8(6) Mn1 Mn1 O1 1_554 . 19_555 yes 48.6(5) 41.9(6) 46.2(6) Mn1 Mn1 O1 1_554 . 19_556 yes 137.8(6) 133.5(5) 136.0(5) Mn1 Mn1 O1 1_554 . 12_555 yes 48.6(5) 41.9(6) 46.2(6) Mn1 Mn1 O1 1_554 . 12_556 yes 137.8(6) 133.5(5) 136.0(5) Mn1 Mn1 O1 1_556 . 1_554 yes 137.8(6) 133.5(5) 136.0(5) Mn1 Mn1 O1 1_556 . . yes 48.6(5) 41.9(6) 46.2(6) Mn1 Mn1 O1 1_556 . 10_554 yes 137.8(6) 133.5(5) 136.0(5) Mn1 Mn1 O1 1_556 . 10_555 yes 48.6(5) 41.9(6) 46.2(6) Mn1 Mn1 O1 1_556 . 19_555 yes 138.1(6) 131.4(5) 133.8(6) Mn1 Mn1 O1 1_556 . 19_556 yes 46.5(5) 42.2(6) 44.0(5) Mn1 Mn1 O1 1_556 . 12_555 yes 138.1(6) 131.4(5) 133.8(6) Mn1 Mn1 O1 1_556 . 12_556 yes 46.5(5) 42.2(6) 44.0(5) O1 Mn1 O1 1_554 . . yes 106.6(8) 96.6(8) 101.9(7) O1 Mn1 O1 1_554 . 10_554 yes 93.0(7) 84.3(7) 88.0(7) O1 Mn1 O1 1_554 . 10_555 yes 146.9(7) 136.8(8) 141.6(7) O1 Mn1 O1 1_554 . 19_556 yes 115.1(7) 107.8(7) 111.0(7) O1 Mn1 O1 1_554 . 12_556 yes 136.9(8) 125.2(8) 131.1(8) O1 Mn1 O1 . . 10_554 yes 146.9(8) 136.8(8) 141.6(7) O1 Mn1 O1 . . 10_555 yes 97.3(8) 83.8(8) 92.4(7) O1 Mn1 O1 . . 19_555 yes 149.7(6) 146.8(8) 148.1(7) O1 Mn1 O1 . . 12_555 yes 98.9(8) 96.7(7) 97.7(8) O1 Mn1 O1 10_554 . 10_555 yes 106.6(8) 96.6(8) 101.9(7) O1 Mn1 O1 10_554 . 19_556 yes 136.9(8) 125.2(8) 131.1(8) O1 Mn1 O1 10_554 . 12_556 yes 115.1(7) 107.8(8) 111.0(7) O1 Mn1 O1 10_555 . 19_555 yes 98.9(8) 96.7(8) 97.7(8) O1 Mn1 O1 10_555 . 12_555 yes 149.7(8) 146.8(8) 148.1(7) O1 Mn1 O1 19_555 . 19_556 yes 106.6(7) 96.6(8) 101.9(7) O1 Mn1 O1 19_555 . 12_555 yes 97.3(8) 83.8(8) 92.4(7) O1 Mn1 O1 19_555 . 12_556 yes 146.9(8) 136.8(8) 141.6(7) O1 Mn1 O1 19_556 . 12_555 yes 146.9(7) 136.8(8) 141.6(7) O1 Mn1 O1 19_556 . 12_556 yes 93.0(7) 84.3(7) 88.0(7) O1 Mn1 O1 12_555 . 12_556 yes 106.6(7) 96.6(8) 101.9(7) Mn1 O1 Mn1 . . 1_556 yes 94.2(8) 85.5(5) 89.8(7) Mn1 O1 O1 . . 1_554 yes 41.4(5) 37.6(5) 39.3(5) Mn1 O1 O1 . . 1_556 yes 128.0(9) 116.8(9) 122.5(9) Mn1 O1 O1 . . 10_555 yes 48.1(6) 41.4(5) 43.8(5) Mn1 O1 O1 . . 19_557 yes 116.5(7) 106.7(8) 111.4(8) Mn1 O1 O1 . . 12_555 yes 42.2(5) 39.6(5) 41.1(5) Mn1 O1 O1 1_556 . 1_554 yes 121.6(8) 116.5(8) 118.5(7) Mn1 O1 O1 1_556 . 1_556 yes 42.0(5) 35.8(5) 38.8(5) Mn1 O1 O1 1_556 . 10_555 yes 47.8(5) 43.5(5) 46.0(5) Mn1 O1 O1 1_556 . 19_557 yes 36.8(4) 32.5(4) 34.5(4) Mn1 O1 O1 1_556 . 12_555 yes 128.0(10) 124.0(9) 125.9(9) O1 O1 O1 1_554 . 10_555 yes 79.4(7) 75.9(6) 77.3(6) O1 O1 O1 1_554 . 19_557 yes 152.1(7) 147.3(7) 149.0(7) O1 O1 O1 1_556 . 10_555 yes 83.7(7) 76.4(7) 80.3(7) O1 O1 O1 1_556 . 12_555 yes 167.0(9) 157.4(9) 162.9(9) O1 O1 O1 10_555 . 19_557 yes 76.2(6) 69.2(6) 72.7(6) O1 O1 O1 10_555 . 12_555 yes 83.8(8) 80.3(7) 82.0(7) O1 O1 O1 19_557 . 12_555 yes 156.5(10) 150.4(9) 153.9(9)