#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/25/2102561.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_2102561 loop_ _publ_author_name 'Ivanov, Yury' 'Tanaka, Kiyoaki' _publ_section_title ; Electron density and electrostatic potential of KMnF~3~: A phase transition study ; _journal_issue 3 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 359 _journal_page_last 368 _journal_volume 60 _journal_year 2004 _chemical_formula_moiety 'F3 Mn K' _chemical_formula_sum 'F3 K Mn' _chemical_formula_weight 151.03 _chemical_name_common 'potassium manganese trifluoride' _chemical_name_systematic 'potassium manganese trifluoride' _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 1 _cell_length_a 4.1869(5) _cell_length_b 4.1869(5) _cell_length_c 4.1869(5) _cell_measurement_reflns_used 40 _cell_measurement_temperature 240.0(10) _cell_measurement_theta_max 71.90 _cell_measurement_theta_min 68.28 _cell_volume 73.40(2) _computing_cell_refinement ; RSLC-3 UNICS system (Sakurai, T. & Kobayashi, K. (1979), Rep. Inst. Phys. Chem. Res. 55, 69-77) ; _computing_data_collection ; MXC(MAC Science) and a program IUANGLE by Tanaka (Tanaka, K.,Kumazawa S., Tsubokawa, M., Maruno, S. & Shirotani, I. (Acta Cryst., A50, 246-252(1994)) ; _computing_data_reduction 'PROMETHEUS (Zucker et al., 1983)' _computing_structure_refinement 'MOLDOS96 (J. Protas, 1996)' _diffrn_ambient_temperature 240.0(10) _diffrn_detector_area_resol_mean '1.5x1.5 degrees' _diffrn_measurement_device_type 'four-circle diffractometer' _diffrn_measurement_method 'integrated intensities data fom \w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_type ' Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1001 _diffrn_reflns_theta_full 74.56 _diffrn_reflns_theta_max 74.56 _diffrn_reflns_theta_min 4.87 _diffrn_standards_decay_% 'no decay, variation 0.6' _diffrn_standards_interval_count 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.76 _exptl_absorpt_correction_T_max 0.780 _exptl_absorpt_correction_T_min 0.772 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details 'Zucker et al. (1983)' _exptl_crystal_colour 'pale pink' _exptl_crystal_density_diffrn 3.417 _exptl_crystal_description sphere _exptl_crystal_F_000 71 _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.060 _exptl_crystal_size_rad 0.030 _refine_diff_density_max 0.70 _refine_diff_density_min -0.41 _refine_ls_extinction_coef 0.003(7) _refine_ls_extinction_method 'Becker-Coppens type 2 isotropic' _refine_ls_goodness_of_fit_ref 1.02 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 25 _refine_ls_number_reflns 156 _refine_ls_R_factor_gt 0.0064 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(s**2+0.000049F**2) _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0090 _refine_ls_wR_factor_ref 0.0095 _reflns_number_gt 156 _reflns_number_total 156 _reflns_threshold_expression F>3.0s(F) _[local]_cod_data_source_file lc5001.cif loop_ _symmetry_equiv_pos_as_xyz '+X, +Y, +Z' '-X, -Y, +Z' '-X, +Y, -Z' '+X, -Y, -Z' '+Z, +X, +Y' '+Z, -X, -Y' '-Z, -X, +Y' '-Z, +X, -Y' '+Y, +Z, +X' '-Y, +Z, -X' '+Y, -Z, -X' '-Y, -Z, +X' '+Y, +X, -Z' '-Y, -X, -Z' '+Y, -X, +Z' '-Y, +X, +Z' '+X, +Z, -Y' '-X, +Z, +Y' '-X, -Z, -Y' '+X, -Z, +Y' '+Z, +Y, -X' '+Z, -Y, +X' '-Z, +Y, +X' '-Z, -Y, -X' '-X, -Y, -Z' '+X, +Y, -Z' '+X, -Y, +Z' '-X, +Y, +Z' '-Z, -X, -Y' '-Z, +X, +Y' '+Z, +X, -Y' '+Z, -X, +Y' '-Y, -Z, -X' '+Y, -Z, +X' '-Y, +Z, +X' '+Y, +Z, -X' '-Y, -X, +Z' '+Y, +X, +Z' '-Y, +X, -Z' '+Y, -X, -Z' '-X, -Z, +Y' '+X, -Z, -Y' '+X, +Z, +Y' '-X, +Z, -Y' '-Z, -Y, +X' '-Z, +Y, -X' '+Z, -Y, -X' '+Z, +Y, +X' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 0 0 2 0 0 0 2 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F fluorine 0.014 0.010 ; Calculated in MOLDOS97 using atomic wave functions from Clementi & Roetti (1974) ; K potassium 0.179 0.250 ; Calculated in MOLDOS97 using atomic wave functions from Clementi & Roetti (1974) ; Mn manganese 0.295 0.729 ; Calculated in MOLDOS97 using atomic wave functions from Clementi & Roetti (1974) ; loop_ _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_occupancy F .5 .0 .0 .0231(5) Uani 1.00 K .5 .5 .5 .01619(5) Uiso 1.00 Mn .0 .0 .0 .00631(4) Uiso 1.00 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 F .0068(2) .0313(3) .0313(3) .0 .0 .0 F 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_distance _geom_bond_publ_flag K Mn 1_555 1_555 3.6260(4) yes K F 1_555 1_555 2.9606(4) yes Mn F 1_555 1_555 2.0935(3) yes 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 _geom_angle_publ_flag Mn F K 1_555 1_555 1_555 90.0000 no F K Mn 1_555 1_555 1_555 35.2644 no K Mn F 1_555 1_555 1_555 54.7356 no _cod_database_code 2102561