#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100243.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_2100243 loop_ _publ_author_name 'Bramnik, Kirill G.' 'Ehrenberg, Helmut' 'Buhre, Stephan' 'Fuess, Hartmut' _publ_section_title ; Preparation, crystal structure and magnetic properties of the high-pressure phase MnReO~4~ with a wolframite-type structure ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 246 _journal_page_last 249 _journal_volume 61 _journal_year 2005 _chemical_formula_sum 'Mn O4 Re' _chemical_formula_weight 305.14 _chemical_name_systematic ; ? ; _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 92.762(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.8022(5) _cell_length_b 5.6318(6) _cell_length_c 5.0803(6) _cell_measurement_reflns_used 664 _cell_measurement_temperature 304.0(10) _cell_measurement_theta_max 32.38 _cell_measurement_theta_min 3.63 _cell_volume 137.24(3) _computing_cell_refinement ; CrysAlis RED (Oxford Diffraction Limited, 2001) ; _computing_data_collection ; CrysAlis CCD (Oxford Diffraction Limited, 2001) ; _computing_data_reduction ; CrysAlis RED (Oxford Diffraction Limited, 2001) ; _computing_molecular_graphics 'Diamond (Brandenburg, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.961 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measurement_device_type ; Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer with Sapphire CCD detector ; _diffrn_measurement_method ; Rotation method data acquisition using omega and phi scans(s) ; _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0266 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 823 _diffrn_reflns_theta_full 26.31 _diffrn_reflns_theta_max 26.31 _diffrn_reflns_theta_min 3.62 _exptl_absorpt_coefficient_mu 48.456 _exptl_absorpt_correction_T_max 0.401 _exptl_absorpt_correction_T_min 0.257 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., version 170.17, 2003 Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 7.384 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 264 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.025 _refine_diff_density_max 2.281 _refine_diff_density_min -2.383 _refine_ls_extinction_coef 0.003(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.174 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 30 _refine_ls_number_reflns 272 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.174 _refine_ls_R_factor_all 0.0293 _refine_ls_R_factor_gt 0.0276 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.3979P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.0659 _reflns_number_gt 263 _reflns_number_total 272 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ws5018.cif _[local]_cod_data_source_block g:_sc_kirill_mnreo4_k1_shelx_ac_k1ms _[local]_cod_cif_authors_sg_H-M 'P 2/c' _cod_database_code 2100243 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Re1 0.0000 0.16966(10) 0.2500 0.0067(4) Uani d S 1 . . Re Mn1 0.5000 0.6811(4) 0.2500 0.0082(5) Uani d S 1 . . Mn O1 0.2078(16) 0.1056(14) 0.9375(15) 0.0076(15) Uani d . 1 . . O O2 0.2595(18) 0.3712(13) 0.3881(16) 0.0092(16) Uani d . 1 . . O 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 Re1 0.0069(5) 0.0060(4) 0.0074(4) 0.000 0.0013(2) 0.000 Mn1 0.0077(13) 0.0081(12) 0.0091(12) 0.000 0.0038(10) 0.000 O1 0.007(4) 0.009(3) 0.006(3) -0.005(3) 0.001(3) 0.001(3) O2 0.016(4) 0.005(3) 0.007(3) -0.004(3) 0.005(3) 0.000(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Re1 O2 . 1.803(8) ? Re1 O2 2 1.803(8) ? Re1 O1 2_556 1.949(7) ? Re1 O1 1_554 1.949(7) ? Re1 O1 3_556 2.053(8) ? Re1 O1 4 2.053(8) ? Re1 Re1 3 3.1787(7) ? Re1 Re1 3_556 3.1787(7) ? Mn1 O1 4_565 2.109(7) ? Mn1 O1 3_666 2.109(7) ? Mn1 O2 4_565 2.144(9) ? Mn1 O2 3_666 2.144(9) ? Mn1 O2 . 2.225(8) ? Mn1 O2 2_655 2.225(8) ? O1 Re1 1_556 1.949(7) ? O1 Re1 3_556 2.053(8) ? O1 Mn1 3_666 2.109(7) ? O2 Mn1 3_666 2.144(9) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle O2 Re1 O2 . 2 102.0(5) O2 Re1 O1 . 2_556 99.9(3) O2 Re1 O1 2 2_556 93.6(3) O2 Re1 O1 . 1_554 93.6(3) O2 Re1 O1 2 1_554 99.9(3) O1 Re1 O1 2_556 1_554 158.7(4) O2 Re1 O1 . 3_556 165.4(3) O2 Re1 O1 2 3_556 89.0(3) O1 Re1 O1 2_556 3_556 88.9(3) O1 Re1 O1 1_554 3_556 74.9(3) O2 Re1 O1 . 4 89.0(3) O2 Re1 O1 2 4 165.4(3) O1 Re1 O1 2_556 4 74.9(3) O1 Re1 O1 1_554 4 88.9(3) O1 Re1 O1 3_556 4 81.9(4) O2 Re1 Re1 . 3 131.5(2) O2 Re1 Re1 2 3 95.4(3) O1 Re1 Re1 2_556 3 124.0(2) O1 Re1 Re1 1_554 3 38.6(2) O1 Re1 Re1 3_556 3 36.3(2) O1 Re1 Re1 4 3 84.2(2) O2 Re1 Re1 . 3_556 95.4(3) O2 Re1 Re1 2 3_556 131.5(2) O1 Re1 Re1 2_556 3_556 38.6(2) O1 Re1 Re1 1_554 3_556 124.0(2) O1 Re1 Re1 3_556 3_556 84.2(2) O1 Re1 Re1 4 3_556 36.3(2) Re1 Re1 Re1 3 3_556 106.09(3) O1 Mn1 O1 4_565 3_666 110.5(4) O1 Mn1 O2 4_565 4_565 97.1(3) O1 Mn1 O2 3_666 4_565 91.9(3) O1 Mn1 O2 4_565 3_666 91.9(3) O1 Mn1 O2 3_666 3_666 97.1(3) O2 Mn1 O2 4_565 3_666 164.2(4) O1 Mn1 O2 4_565 . 86.4(3) O1 Mn1 O2 3_666 . 162.9(3) O2 Mn1 O2 4_565 . 84.1(3) O2 Mn1 O2 3_666 . 83.6(3) O1 Mn1 O2 4_565 2_655 162.9(3) O1 Mn1 O2 3_666 2_655 86.4(3) O2 Mn1 O2 4_565 2_655 83.6(3) O2 Mn1 O2 3_666 2_655 84.1(3) O2 Mn1 O2 . 2_655 76.7(4) Re1 O1 Re1 1_556 3_556 105.1(3) Re1 O1 Mn1 1_556 3_666 129.8(4) Re1 O1 Mn1 3_556 3_666 122.7(4) Re1 O2 Mn1 . 3_666 125.5(4) Re1 O2 Mn1 . . 136.9(4) Mn1 O2 Mn1 3_666 . 96.4(3) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion O2 Re1 O2 Mn1 2 3_666 142.7(6) O1 Re1 O2 Mn1 2_556 3_666 46.9(5) O1 Re1 O2 Mn1 1_554 3_666 -116.4(5) O1 Re1 O2 Mn1 3_556 3_666 -79.3(13) O1 Re1 O2 Mn1 4 3_666 -27.5(5) Re1 Re1 O2 Mn1 3 3_666 -108.8(4) Re1 Re1 O2 Mn1 3_556 3_666 8.3(5) O2 Re1 O2 Mn1 2 . -52.3(5) O1 Re1 O2 Mn1 2_556 . -148.1(6) O1 Re1 O2 Mn1 1_554 . 48.6(6) O1 Re1 O2 Mn1 3_556 . 85.7(15) O1 Re1 O2 Mn1 4 . 137.5(6) Re1 Re1 O2 Mn1 3 . 56.1(8) Re1 Re1 O2 Mn1 3_556 . 173.2(6) O1 Mn1 O2 Re1 4_565 . 99.9(7) O1 Mn1 O2 Re1 3_666 . -74.6(14) O2 Mn1 O2 Re1 4_565 . 2.4(7) O2 Mn1 O2 Re1 3_666 . -167.7(8) O2 Mn1 O2 Re1 2_655 . -82.4(6) O1 Mn1 O2 Mn1 4_565 3_666 -92.3(3) O1 Mn1 O2 Mn1 3_666 3_666 93.2(10) O2 Mn1 O2 Mn1 4_565 3_666 170.2(3) O2 Mn1 O2 Mn1 3_666 3_666 0.0 O2 Mn1 O2 Mn1 2_655 3_666 85.4(4) _journal_paper_doi 10.1107/S0108768105005380