#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:32:10 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1284 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000067.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000067 loop_ _publ_author_name 'Calvert, Craig' 'Joesten, Raymond' 'Ngala, Katana' 'Villegas, Josanlet' 'Morey, Aimee' 'Shen, Xiongfei' 'Suib, Steven L.' _publ_section_title ; Synthesis, Characterization, and Rietveld Refinement of Tungsten-Framework-Doped Porous Manganese Oxide (K-OMS-2) Material ; _journal_issue 20 _journal_name_full 'Chemistry of Materials' _journal_page_first 6382 _journal_page_last 6388 _journal_paper_doi 10.1021/cm801146m _journal_volume 20 _journal_year 2008 _chemical_formula_sum K0.06 _chemical_formula_weight 46.78 _space_group_IT_number 87 _space_group_name_Hall '-I 4' _space_group_name_H-M_alt 'I 4/m' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m' _audit_creation_date 2007-03-15T00:01 _audit_creation_method from _audit_update_record ' 2007-03-15T00:01 Initial CIF as created by GSAS2CIF ' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 9.80411(15) _cell_length_b 9.80411 _cell_length_c 2.85201(5) _cell_volume 274.137(6) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 0.74695 _exptl_absorpt_correction_T_min 0.19863 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.10778 0.7 Correction is not refined. ; _pd_block_id 2007-03-15T00:01|W-ATE1-75E|Katana_Ngala|Scintag_XDS2000 _pd_calc_method Rietveld _pd_instr_location ' ? ' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 80 _pd_meas_2theta_range_min 5 _pd_meas_number_of_points 3751 _pd_phase_name from _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 80 _pd_proc_2theta_range_min 5 _pd_proc_info_datetime 2007-03-15T00:01:28 _pd_proc_info_excluded_regions ' ? ' _pd_proc_ls_background_function ; GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1:00 982.335 2:00 -1190 3:00 759.979 4:00 -423.745 5:00 171.821 6:00 -34.6233 ; _pd_proc_ls_peak_cutoff 0.005 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 56.317 #2(GV) = -0.957 #3(GW) = 8.479 #4(LX) = 21.475 #5(LY) = 27.441 #6(trns) = 0 #7(asym) = -4.4816 #8(shft) = 0.5512 #9(GP) = 0 #10(stec)= -21.53 #11(ptec)= -9.69 #12(sfec)= 0 #13(L11) = 0.088 #14(L22) = 0 #15(L33) = 0 #16(L12) = -0.03 #17(L13) = 0 #18(L23) = 0 Peak tails are ignored where the intensity is below 0.005 times the peak Aniso. broadening axis 0 0 1 ; _pd_proc_ls_prof_R_factor 0.0394 _pd_proc_ls_prof_wR_expected 0.0288 _pd_proc_ls_prof_wR_factor 0.0532 _pd_proc_number_of_points 3751 _pd_spec_mounting ' ? ' _refine_ls_goodness_of_fit_all 1.85 _refine_ls_matrix_type full _refine_ls_number_parameters 10 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.06417 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 1.214 _reflns_d_resolution_low 3.466 _reflns_limit_h_max 8 _reflns_limit_h_min 0 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 2 _reflns_limit_l_min 0 _reflns_number_total 106 _cod_data_source_file cm801146m_si_002.cif _cod_data_source_block W-ATE1-75E_publ _cod_original_cell_volume 274.137(9) _cod_original_sg_symbol_H-M I _cod_database_code 4000067 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/2,+x+1/2,+z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 +y+1/2,-x+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+1/2,-x+1/2,-z+1/2 -103 +x+1/2,+y+1/2,-z+1/2 -104 -y+1/2,+x+1/2,-z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity K K1 0 0 0.5 0.50942 Uiso 0.025 2 Mn Mn1 0.35085 0.16902 0 0.98725 Uiso 0.025 8 O O1 0.54444 0.16525 0 1 Uiso 0.025 8 O O2 0.15676 0.19731 0 1 Uiso 0.025 8 W W 0.35085 0.16902 0 0.01275 Uiso 0.025 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source K 1.019 0 0 8.2186 12.7949 7.4398 0.7748 1.0519 213.187 0.8659 41.6841 1.4228 International_Tables_Vol_C Mn 7.898 0 0 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 International_Tables_Vol_C O 16 0 0 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 0.2508 International_Tables_Vol_C W 0.102 0 0 29.0818 1.72029 15.43 9.2259 14.4327 0.3217 5.11982 57.056 9.8875 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.5406 1 CuK\a~1~ 1 1.5444 0.5 CuK\a~2~ 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag K1 K1 K1 180 1_554 . 1_556 N K1 K1 Mn1 90 1_554 . 101_445 N K1 K1 Mn1 90 1_554 . 102_545 N K1 K1 Mn1 90 1_554 . 103_555 N K1 K1 Mn1 90 1_554 . 104_455 N K1 K1 O2 60.0078(6) 1_554 . 1_555 N K1 K1 O2 119.9922(6) 1_554 . 1_556 N K1 K1 O2 60.0078(6) 1_554 . 2_555 N K1 K1 O2 119.9922(6) 1_554 . 2_556 N K1 K1 O2 60.0078(6) 1_554 . 3_555 N K1 K1 O2 119.9922(6) 1_554 . 3_556 N K1 K1 O2 60.0078(6) 1_554 . 4_555 N K1 K1 O2 119.9922(6) 1_554 . 4_556 N K1 K1 W 90 1_554 . 101_445 N K1 K1 W 90 1_554 . 102_545 N K1 K1 W 90 1_554 . 103_555 N K1 K1 W 90 1_554 . 104_455 N K1 K1 Mn1 90 1_556 . 101_445 N K1 K1 Mn1 90 1_556 . 102_545 N K1 K1 Mn1 90 1_556 . 103_555 N K1 K1 Mn1 90 1_556 . 104_455 N K1 K1 O2 119.9922(6) 1_556 . 1_555 N K1 K1 O2 60.0078(6) 1_556 . 1_556 N K1 K1 O2 119.9922(6) 1_556 . 2_555 N K1 K1 O2 60.0078(6) 1_556 . 2_556 N K1 K1 O2 119.9922(6) 1_556 . 3_555 N K1 K1 O2 60.0078(6) 1_556 . 3_556 N K1 K1 O2 119.9922(6) 1_556 . 4_555 N K1 K1 O2 60.0078(6) 1_556 . 4_556 N K1 K1 W 90 1_556 . 101_445 N K1 K1 W 90 1_556 . 102_545 N K1 K1 W 90 1_556 . 103_555 N K1 K1 W 90 1_556 . 104_455 N Mn1 K1 Mn1 90 101_445 . 102_545 N Mn1 K1 Mn1 179.9802 101_445 . 103_555 N Mn1 K1 Mn1 90 101_445 . 104_455 N Mn1 K1 O2 147.0976(5) 101_445 . 1_555 N Mn1 K1 O2 147.0976(5) 101_445 . 1_556 N Mn1 K1 O2 102.27410(10) 101_445 . 2_555 N Mn1 K1 O2 102.27410(10) 101_445 . 2_556 N Mn1 K1 O2 32.9024(5) 101_445 . 3_555 N Mn1 K1 O2 32.9024(5) 101_445 . 3_556 N Mn1 K1 O2 77.72590(10) 101_445 . 4_555 N Mn1 K1 O2 77.72590(10) 101_445 . 4_556 N Mn1 K1 W 0 101_445 . 101_445 N Mn1 K1 W 90 101_445 . 102_545 N Mn1 K1 W 179.9802 101_445 . 103_555 N Mn1 K1 W 90 101_445 . 104_455 N Mn1 K1 Mn1 90 102_545 . 103_555 N Mn1 K1 Mn1 180 102_545 . 104_455 N Mn1 K1 O2 77.72590(10) 102_545 . 1_555 N Mn1 K1 O2 77.72590(10) 102_545 . 1_556 N Mn1 K1 O2 147.0976(5) 102_545 . 2_555 N Mn1 K1 O2 147.0976(5) 102_545 . 2_556 N Mn1 K1 O2 102.27410(10) 102_545 . 3_555 N Mn1 K1 O2 102.27410(10) 102_545 . 3_556 N Mn1 K1 O2 32.9024(5) 102_545 . 4_555 N Mn1 K1 O2 32.9024(5) 102_545 . 4_556 N Mn1 K1 W 90 102_545 . 101_445 N Mn1 K1 W 0 102_545 . 102_545 N Mn1 K1 W 90 102_545 . 103_555 N Mn1 K1 W 180 102_545 . 104_455 N Mn1 K1 Mn1 90 103_555 . 104_455 N Mn1 K1 O2 32.9024(5) 103_555 . 1_555 N Mn1 K1 O2 32.9024(5) 103_555 . 1_556 N Mn1 K1 O2 77.72590(10) 103_555 . 2_555 N Mn1 K1 O2 77.72590(10) 103_555 . 2_556 N Mn1 K1 O2 147.0976(5) 103_555 . 3_555 N Mn1 K1 O2 147.0976(5) 103_555 . 3_556 N Mn1 K1 O2 102.27410(10) 103_555 . 4_555 N Mn1 K1 O2 102.27410(10) 103_555 . 4_556 N Mn1 K1 W 179.9802 103_555 . 101_445 N Mn1 K1 W 90 103_555 . 102_545 N Mn1 K1 W 0 103_555 . 103_555 N Mn1 K1 W 90 103_555 . 104_455 N Mn1 K1 O2 102.27410(10) 104_455 . 1_555 N Mn1 K1 O2 102.27410(10) 104_455 . 1_556 N Mn1 K1 O2 32.9024(5) 104_455 . 2_555 N Mn1 K1 O2 32.9024(5) 104_455 . 2_556 N Mn1 K1 O2 77.72590(10) 104_455 . 3_555 N Mn1 K1 O2 77.72590(10) 104_455 . 3_556 N Mn1 K1 O2 147.0976(5) 104_455 . 4_555 N Mn1 K1 O2 147.0976(5) 104_455 . 4_556 N Mn1 K1 W 90 104_455 . 101_445 N Mn1 K1 W 180 104_455 . 102_545 N Mn1 K1 W 90 104_455 . 103_555 N Mn1 K1 W 0 104_455 . 104_455 N O2 K1 O2 59.9845(11) 1_555 . 1_556 N O2 K1 O2 75.5294(5) 1_555 . 2_555 N O2 K1 O2 104.4706(5) 1_555 . 2_556 N O2 K1 O2 120.0155(11) 1_555 . 3_555 N O2 K1 O2 180 1_555 . 3_556 N O2 K1 O2 75.5294(5) 1_555 . 4_555 N O2 K1 O2 104.4706(5) 1_555 . 4_556 N O2 K1 W 147.0976(5) 1_555 . 101_445 N O2 K1 W 77.72590(10) 1_555 . 102_545 N O2 K1 W 32.9024(5) 1_555 . 103_555 N O2 K1 W 102.27410(10) 1_555 . 104_455 N O2 K1 O2 104.4706(5) 1_556 . 2_555 N O2 K1 O2 75.5294(5) 1_556 . 2_556 N O2 K1 O2 179.9802 1_556 . 3_555 N O2 K1 O2 120.0155(11) 1_556 . 3_556 N O2 K1 O2 104.4706(5) 1_556 . 4_555 N O2 K1 O2 75.5294(5) 1_556 . 4_556 N O2 K1 W 147.0976(5) 1_556 . 101_445 N O2 K1 W 77.72590(10) 1_556 . 102_545 N O2 K1 W 32.9024(5) 1_556 . 103_555 N O2 K1 W 102.27410(10) 1_556 . 104_455 N O2 K1 O2 59.9845(11) 2_555 . 2_556 N O2 K1 O2 75.5294(5) 2_555 . 3_555 N O2 K1 O2 104.4706(5) 2_555 . 3_556 N O2 K1 O2 120.0155(11) 2_555 . 4_555 N O2 K1 O2 179.972 2_555 . 4_556 N O2 K1 W 102.27410(10) 2_555 . 101_445 N O2 K1 W 147.0976(5) 2_555 . 102_545 N O2 K1 W 77.72590(10) 2_555 . 103_555 N O2 K1 W 32.9024(5) 2_555 . 104_455 N O2 K1 O2 104.4706(5) 2_556 . 3_555 N O2 K1 O2 75.5294(5) 2_556 . 3_556 N O2 K1 O2 179.972 2_556 . 4_555 N O2 K1 O2 120.0155(11) 2_556 . 4_556 N O2 K1 W 102.27410(10) 2_556 . 101_445 N O2 K1 W 147.0976(5) 2_556 . 102_545 N O2 K1 W 77.72590(10) 2_556 . 103_555 N O2 K1 W 32.9024(5) 2_556 . 104_455 N O2 K1 O2 59.9845(11) 3_555 . 3_556 N O2 K1 O2 75.5294(5) 3_555 . 4_555 N O2 K1 O2 104.4706(5) 3_555 . 4_556 N O2 K1 W 32.9024(5) 3_555 . 101_445 N O2 K1 W 102.27410(10) 3_555 . 102_545 N O2 K1 W 147.0976(5) 3_555 . 103_555 N O2 K1 W 77.72590(10) 3_555 . 104_455 N O2 K1 O2 104.4706(5) 3_556 . 4_555 N O2 K1 O2 75.5294(5) 3_556 . 4_556 N O2 K1 W 32.9024(5) 3_556 . 101_445 N O2 K1 W 102.27410(10) 3_556 . 102_545 N O2 K1 W 147.0976(5) 3_556 . 103_555 N O2 K1 W 77.72590(10) 3_556 . 104_455 N O2 K1 O2 59.9845(11) 4_555 . 4_556 N O2 K1 W 77.72590(10) 4_555 . 101_445 N O2 K1 W 32.9024(5) 4_555 . 102_545 N O2 K1 W 102.27410(10) 4_555 . 103_555 N O2 K1 W 147.0976(5) 4_555 . 104_455 N O2 K1 W 77.72590(10) 4_556 . 101_445 N O2 K1 W 32.9024(5) 4_556 . 102_545 N O2 K1 W 102.27410(10) 4_556 . 103_555 N O2 K1 W 147.0976(5) 4_556 . 104_455 N W K1 W 90 101_445 . 102_545 N W K1 W 179.9802 101_445 . 103_555 N W K1 W 90 101_445 . 104_455 N W K1 W 90 102_545 . 103_555 N W K1 W 180 102_545 . 104_455 N W K1 W 90 103_555 . 104_455 N K1 Mn1 O1 66.8582 101_554 . 1_555 N K1 Mn1 O1 128.7123(6) 101_554 . 102_544 N K1 Mn1 O1 128.7123(6) 101_554 . 102_545 N K1 Mn1 O2 105.9647 101_554 . 1_555 N K1 Mn1 O2 53.0849(5) 101_554 . 103_554 N K1 Mn1 O2 53.0849(5) 101_554 . 103_555 N O1 Mn1 O1 94.07830(10) 1_555 . 102_544 N O1 Mn1 O1 94.07830(10) 1_555 . 102_545 N O1 Mn1 O2 172.8228 1_555 . 1_555 N O1 Mn1 O2 92.9618 1_555 . 103_554 N O1 Mn1 O2 92.9618 1_555 . 103_555 N O1 Mn1 O1 98.3694(13) 102_544 . 102_545 N O1 Mn1 O2 90.6082 102_544 . 1_555 N O1 Mn1 O2 83.0066(13) 102_544 . 103_554 N O1 Mn1 O2 172.70860(10) 102_544 . 103_555 N O1 Mn1 O2 90.6082 102_545 . 1_555 N O1 Mn1 O2 172.70869(10) 102_545 . 103_554 N O1 Mn1 O2 83.0066(13) 102_545 . 103_555 N O2 Mn1 O2 82.20490(10) 1_555 . 103_554 N O2 Mn1 O2 82.20490(10) 1_555 . 103_555 N O2 Mn1 O2 94.7421(13) 103_554 . 103_555 N Mn1 O1 Mn1 130.5222(6) 1_555 . 104_554 N Mn1 O1 Mn1 130.5222(6) 1_555 . 104_555 N Mn1 O1 W 0 1_555 . 1_555 N Mn1 O1 W 130.5222(6) 1_555 . 104_554 N Mn1 O1 W 130.5222(6) 1_555 . 104_555 N Mn1 O1 Mn1 98.3693(13) 104_554 . 104_555 N Mn1 O1 W 130.5222(6) 104_554 . 1_555 N Mn1 O1 W 0 104_554 . 104_554 N Mn1 O1 W 98.3693(13) 104_554 . 104_555 N Mn1 O1 W 130.5222(6) 104_555 . 1_555 N Mn1 O1 W 98.3693(13) 104_555 . 104_554 N Mn1 O1 W 0 104_555 . 104_555 N W O1 W 130.5222(6) 1_555 . 104_554 N W O1 W 130.5222(6) 1_555 . 104_555 N W O1 W 98.3693(13) 104_554 . 104_555 N K1 O2 K1 59.9845(11) 1_554 . 1_555 N K1 O2 Mn1 115.80540(20) 1_554 . 1_555 N K1 O2 Mn1 94.0127(10) 1_554 . 103_554 N K1 O2 Mn1 143.66440(20) 1_554 . 103_555 N K1 O2 W 115.80540(20) 1_554 . 1_555 N K1 O2 W 94.0127(10) 1_554 . 103_554 N K1 O2 W 143.66440(20) 1_554 . 103_555 N K1 O2 Mn1 115.80550(20) 1_555 . 1_555 N K1 O2 Mn1 143.66440(20) 1_555 . 103_554 N K1 O2 Mn1 94.0127(10) 1_555 . 103_555 N K1 O2 W 115.80550(20) 1_555 . 1_555 N K1 O2 W 143.66440(20) 1_555 . 103_554 N K1 O2 W 94.0127(10) 1_555 . 103_555 N Mn1 O2 Mn1 97.79510(10) 1_555 . 103_554 N Mn1 O2 Mn1 97.79510(10) 1_555 . 103_555 N Mn1 O2 W 0 1_555 . 1_555 N Mn1 O2 W 97.79510(10) 1_555 . 103_554 N Mn1 O2 W 97.79510(10) 1_555 . 103_555 N Mn1 O2 Mn1 94.7421(13) 103_554 . 103_555 N Mn1 O2 W 97.79510(10) 103_554 . 1_555 N Mn1 O2 W 0 103_554 . 103_554 N Mn1 O2 W 94.7421(13) 103_554 . 103_555 N Mn1 O2 W 97.79510(10) 103_555 . 1_555 N Mn1 O2 W 94.7421(13) 103_555 . 103_554 N Mn1 O2 W 0 103_555 . 103_555 N W O2 W 97.79510(10) 1_555 . 103_554 N W O2 W 97.79510(10) 1_555 . 103_555 N W O2 W 94.7421(13) 103_554 . 103_555 N K1 W O1 66.8582 101_554 . 1_555 N K1 W O1 128.7123(6) 101_554 . 102_544 N K1 W O1 128.7123(6) 101_554 . 102_545 N K1 W O2 105.9647 101_554 . 1_555 N K1 W O2 53.0849(5) 101_554 . 103_554 N K1 W O2 53.0849(5) 101_554 . 103_555 N O1 W O1 94.07830(10) 1_555 . 102_544 N O1 W O1 94.07830(10) 1_555 . 102_545 N O1 W O2 172.8228 1_555 . 1_555 N O1 W O2 92.9618 1_555 . 103_554 N O1 W O2 92.9618 1_555 . 103_555 N O1 W O1 98.3694(13) 102_544 . 102_545 N O1 W O2 90.6082 102_544 . 1_555 N O1 W O2 83.0066(13) 102_544 . 103_554 N O1 W O2 172.70860(10) 102_544 . 103_555 N O1 W O2 90.6082 102_545 . 1_555 N O1 W O2 172.70869(10) 102_545 . 103_554 N O1 W O2 83.0066(13) 102_545 . 103_555 N O2 W O2 82.20490(10) 1_555 . 103_554 N O2 W O2 82.20490(10) 1_555 . 103_555 N O2 W O2 94.7421(13) 103_554 . 103_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag K1 K1 2.85201(5) . 1_554 N K1 K1 2.85201(5) . 1_556 N K1 Mn1 4.07571(6) . 1_555 N K1 Mn1 4.07571(6) . 1_556 N K1 Mn1 4.07571(6) . 2_555 N K1 Mn1 4.07571(6) . 2_556 N K1 Mn1 4.07571(6) . 3_555 N K1 Mn1 4.07571(6) . 3_556 N K1 Mn1 4.07571(6) . 4_555 N K1 Mn1 4.07571(6) . 4_556 N K1 Mn1 3.55922(5) . 101_445 N K1 Mn1 3.55922(5) . 102_545 N K1 Mn1 3.55922(5) . 103_555 N K1 Mn1 3.55922(5) . 104_455 N K1 O1 3.31073(5) . 101_445 N K1 O1 3.31073(5) . 102_545 N K1 O1 3.31073(5) . 103_555 N K1 O1 3.31073(5) . 104_455 N K1 O2 2.852680(30) . 1_555 N K1 O2 2.852680(30) . 1_556 N K1 O2 2.852680(30) . 2_555 N K1 O2 2.852680(30) . 2_556 N K1 O2 2.852680(30) . 3_555 N K1 O2 2.852680(30) . 3_556 N K1 O2 2.852680(30) . 4_555 N K1 O2 2.852680(30) . 4_556 N K1 W 4.07571(6) . 1_555 N K1 W 4.07571(6) . 1_556 N K1 W 4.07571(6) . 2_555 N K1 W 4.07571(6) . 2_556 N K1 W 4.07571(6) . 3_555 N K1 W 4.07571(6) . 3_556 N K1 W 4.07571(6) . 4_555 N K1 W 4.07571(6) . 4_556 N K1 W 3.55922(5) . 101_445 N K1 W 3.55922(5) . 102_545 N K1 W 3.55922(5) . 103_555 N K1 W 3.55922(5) . 104_455 N Mn1 K1 4.07571(6) . 1_554 N Mn1 K1 4.07571(6) . 1_555 N Mn1 K1 3.55922(5) . 101_554 N Mn1 Mn1 2.85201(5) . 1_554 N Mn1 Mn1 2.85201(5) . 1_556 N Mn1 Mn1 2.90949(4) . 103_554 N Mn1 Mn1 2.90949(4) . 103_555 N Mn1 O1 1.898350(30) . 1_555 N Mn1 O1 1.884210(20) . 102_544 N Mn1 O1 1.884210(20) . 102_545 N Mn1 O2 1.922950(30) . 1_555 N Mn1 O2 1.938150(20) . 103_554 N Mn1 O2 1.938150(20) . 103_555 N Mn1 W 2.85201(5) . 1_554 N Mn1 W 2.85201(5) . 1_556 N Mn1 W 2.90949(4) . 103_554 N Mn1 W 2.90949(4) . 103_555 N O1 K1 3.31073(5) . 101_554 N O1 Mn1 1.898350(30) . 1_555 N O1 Mn1 1.884210(20) . 104_554 N O1 Mn1 1.884210(20) . 104_555 N O1 W 1.898350(30) . 1_555 N O1 W 1.884210(20) . 104_554 N O1 W 1.884210(20) . 104_555 N O2 K1 2.852680(30) . 1_554 N O2 K1 2.852680(30) . 1_555 N O2 Mn1 1.922950(30) . 1_555 N O2 Mn1 1.938150(20) . 103_554 N O2 Mn1 1.938150(20) . 103_555 N O2 W 1.922950(30) . 1_555 N O2 W 1.938150(20) . 103_554 N O2 W 1.938150(20) . 103_555 N W K1 4.07571(6) . 1_554 N W K1 4.07571(6) . 1_555 N W K1 3.55922(5) . 101_554 N W Mn1 2.85201(5) . 1_554 N W Mn1 2.85201(5) . 1_556 N W Mn1 2.90949(4) . 103_554 N W Mn1 2.90949(4) . 103_555 N W O1 1.898350(30) . 1_555 N W O1 1.884210(20) . 102_544 N W O1 1.884210(20) . 102_545 N W O2 1.922950(30) . 1_555 N W O2 1.938150(20) . 103_554 N W O2 1.938150(20) . 103_555 N W W 2.85201(5) . 1_554 N W W 2.85201(5) . 1_556 N W W 2.90949(4) . 103_554 N W W 2.90949(4) . 103_555 N loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 2 2 0 1 o 1043.144 1280.8 0 3.46628 8.38 2 2 0 2 o 1088.022 1280.8 0 3.46628 4.36 3 1 0 1 o 4926.337 4753.088 0 3.10033 33.84 3 1 0 2 o 4903.023 4753.088 0 3.10033 16.79 1 3 0 1 o 14664.762 14289.847 0 3.10033 100 1 3 0 2 o 14674.683 14289.847 0 3.10033 49.88 0 1 1 1 o 35.91 146.875 180 2.7385 0.5 0 1 1 2 o 50.543 146.875 180 2.7385 0.34 0 4 0 1 o 8303.405 7971.748 180 2.45103 41.69 0 4 0 2 o 8414.11 7971.748 180 2.45103 21.07 2 1 1 1 o 8275.281 8456.508 0 2.39074 79.6 2 1 1 2 o 8137.762 8456.508 0 2.39074 38.98 1 2 1 1 o 6303.266 6450.042 180 2.39074 62.05 1 2 1 2 o 6207.958 6450.042 180 2.39074 30.44 3 3 0 1 o 3567.227 3668.358 180 2.31085 16.25 3 3 0 2 o 3516.706 3668.358 180 2.31085 7.98 4 2 0 1 o 1630.46 1545.951 0 2.19227 7.26 4 2 0 2 o 1620.019 1545.951 0 2.19227 3.59 2 4 0 1 o 2971.304 2778.174 0 2.19227 13.74 2 4 0 2 o 2942.096 2778.174 0 2.19227 6.78 0 3 1 1 o 6642.446 6230.052 180 2.14881 60.51 0 3 1 2 o 6795.508 6230.052 180 2.14881 30.84 5 1 0 1 o 1500.043 1360.11 0 1.92274 6.04 5 1 0 2 o 1521.872 1360.11 0 1.92274 3.05 3 2 1 1 o 676.699 756.624 180 1.96803 5.31 3 2 1 2 o 676.516 756.624 180 1.96803 2.64 2 3 1 1 o -0.016 0.021 0 1.96803 0 2 3 1 2 o -0.015 0.021 0 1.96803 0 1 5 0 1 o 2997.169 2704.91 180 1.92274 11.17 1 5 0 2 o 3050.045 2704.91 180 1.92274 5.67 4 1 1 1 o 7998.768 8227.59 180 1.82634 55.64 4 1 1 2 o 7992.424 8227.59 180 1.82634 27.7 1 4 1 1 o 5314.639 5475.505 0 1.82634 36.33 1 4 1 2 o 5345.885 5475.505 0 1.82634 18.21 4 4 0 1 o 1326.14 1580.16 0 1.73314 4.28 4 4 0 2 o 1339.674 1580.16 0 1.73314 2.16 5 3 0 1 o 15.378 16.803 0 1.68139 0.06 5 3 0 2 o 15.523 16.803 0 1.68139 0.03 3 5 0 1 o 1128.408 1205.899 0 1.68139 3.49 3 5 0 2 o 1135.439 1205.899 0 1.68139 1.75 0 6 0 1 o 19393.844 18137.6 0 1.63402 57.73 0 6 0 2 o 19575.371 18137.6 0 1.63402 29.04 0 5 1 1 o 1764.116 1748.705 0 1.61578 10.09 3 4 1 1 o 848.86 840.532 0 1.61578 4.72 4 3 1 1 o 3.41 3.371 0 1.61578 0.01 4 3 1 2 o 3.521 3.371 0 1.61578 0.01 3 4 1 2 o 895.815 840.532 0 1.61578 2.49 0 5 1 2 o 1864.565 1748.705 0 1.61578 5.32 6 2 0 1 o 3251.392 3169.609 180 1.55017 8.61 6 2 0 2 o 3243.594 3169.609 180 1.55017 4.28 2 6 0 1 o 1.665 1.602 0 1.55017 0.01 2 6 0 2 o 1.678 1.602 0 1.55017 0 5 2 1 1 o 5491.348 5630.633 0 1.53457 28.85 5 2 1 2 o 5463.732 5630.633 0 1.53457 14.29 2 5 1 1 o 12281.862 12654.046 180 1.53457 66.02 2 5 1 2 o 12292.44 12654.046 180 1.53457 32.92 7 1 0 1 o 0.746 0.582 180 1.38651 0 7 1 0 2 o 0.792 0.582 180 1.38651 0 6 1 1 1 o 1677.921 1652.98 180 1.40321 7.98 0 0 2 1 o 20990.129 20906.93 0 1.42601 25.43 6 1 1 2 o 1722.368 1652.98 180 1.40321 4.08 0 0 2 2 o 20596.15 20906.93 0 1.42601 12.42 1 6 1 1 o 15.639 15.612 180 1.40321 0.12 1 7 0 1 o 3838.059 3346.965 180 1.38651 8.7 5 5 0 1 o 159.869 137.36 0 1.38651 0.4 1 6 1 2 o 16.557 15.612 180 1.40321 0.06 1 7 0 2 o 4001.221 3346.965 180 1.38651 4.53 5 5 0 2 o 167.102 137.36 0 1.38651 0.21 6 4 0 1 o 256.027 237.378 180 1.35959 0.54 1 1 2 1 o 690.997 623.627 180 1.39676 3.11 6 4 0 2 o 254.903 237.378 180 1.35959 0.27 1 1 2 2 o 696.377 623.627 180 1.39676 1.56 4 6 0 1 o 4387.196 4055.031 180 1.35959 9.56 4 6 0 2 o 4376.781 4055.031 180 1.35959 4.75 5 4 1 1 o 13589.562 13472.259 180 1.34903 60.52 0 2 2 1 o 1604.157 1391.556 180 1.36925 7.09 5 4 1 2 o 13112.224 13472.259 180 1.34903 29.07 0 2 2 2 o 1545.065 1391.556 180 1.36925 3.4 4 5 1 1 o 2835.097 2813.17 0 1.34903 12.39 4 5 1 2 o 2735.566 2813.17 0 1.34903 5.95 7 3 0 1 o 4614.41 4458.456 0 1.28734 9.53 7 3 0 2 o 4681.756 4458.456 0 1.28734 4.82 2 2 2 1 o 337.153 340.877 0 1.31877 1.49 6 3 1 1 o 217.192 222.119 180 1.30067 1.06 3 7 0 1 o 2048.215 1971.047 0 1.28734 4.26 2 2 2 2 o 332.347 340.877 0 1.31877 0.73 6 3 1 2 o 212.852 222.119 180 1.30067 0.52 3 7 0 2 o 2086.139 1971.047 0 1.28734 2.16 3 6 1 1 o 362.126 370.279 180 1.30067 1.69 3 6 1 2 o 353.946 370.279 180 1.30067 0.82 3 1 2 1 o 1233.948 1284.661 0 1.29554 5.21 1 3 2 1 o 3705.858 3860.379 0 1.29554 15.47 3 1 2 2 o 1268.23 1284.661 0 1.29554 2.67 1 3 2 2 o 3809.843 3860.379 0 1.29554 7.93 0 7 1 1 o 284.854 391.509 180 1.25717 1.16 0 7 1 2 o 322.09 391.509 180 1.25717 0.66 0 8 0 1 o 379.07 383.006 180 1.22551 0.73 0 8 0 2 o 386.024 383.006 180 1.22551 0.37 7 2 1 1 o 492.348 469.378 180 1.21776 1.93 7 2 1 2 o 502.293 469.378 180 1.21776 0.98 0 4 2 1 o 2189.487 2211.62 180 1.23258 8.33 2 7 1 1 o 1399.104 1334.162 0 1.21776 5.22 0 4 2 2 o 2206.576 2211.62 180 1.23258 4.19 2 7 1 2 o 1430.835 1334.162 0 1.21776 2.66 3 3 2 1 o 1754.44 1602.325 180 1.21354 6.58 3 3 2 2 o 1714.643 1602.325 180 1.21354 3.2