#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006328.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_2006328 loop_ _publ_author_name 'Torii, Akira' 'Ogawa, Kazuhide' 'Tamura, Hatsue' 'Osaki, Kenji' _publ_section_title ; Room-Temperature Form of Manganese Hexafluorosilicate Hexahydrate: a New Model with Submicroscopic Twinning ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 833 _journal_page_last 836 _journal_paper_doi 10.1107/S0108270196015454 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac 'Mn Si F6, 6H2 O1' _chemical_formula_moiety 'F6 H12 Mn1 Si1 O6' _chemical_formula_structural 'Mn (H2 O)6 2+, Si F6 2-' _chemical_formula_sum 'F6 H12 Mn O6 Si' _chemical_formula_weight 305.10 _chemical_name_common 'manganese fluorosilicate hexahydrate' _chemical_name_systematic ; manganese hexafluorosilicate-water (1/6) ; _space_group_IT_number 147 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 9.672(3) _cell_length_b 9.672(3) _cell_length_c 9.834(3) _cell_measurement_reflns_used 18 _cell_measurement_temperature 298 _cell_measurement_theta_max 56 _cell_measurement_theta_min 52 _cell_volume 796.7(4) _computing_publication_material EDCIF-J _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Rigaku four-circle' _diffrn_measurement_method \w-2\q _diffrn_radiation_source 'Rotatory anode x-ray tube (200 mA)' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 562 _diffrn_reflns_theta_max 67.5 _diffrn_standards_decay_% none _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 12.73 _exptl_absorpt_correction_T_max 0.556 _exptl_absorpt_correction_T_min 0.515 _exptl_absorpt_correction_type spherical _exptl_crystal_colour 'pale pink' _exptl_crystal_density_diffrn 1.91 _exptl_crystal_density_meas 1.94 _exptl_crystal_density_method 'flotation in CHBr~3~/benzene solution' _exptl_crystal_description 'hexagonal prism' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _refine_diff_density_max 'not calculated' _refine_diff_density_min 'not calculated' _refine_ls_extinction_coef 7.7E-5 _refine_ls_extinction_method 'exponential form' _refine_ls_goodness_of_fit_obs 1.39 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type block _refine_ls_number_parameters 101 _refine_ls_number_reflns 349 _refine_ls_R_factor_obs .040 _refine_ls_shift/esd_max 0.010 _refine_ls_structure_factor_coef 'Special refinement (see text)' _refine_ls_weighting_scheme 'Uniform weighting scheme' _refine_ls_wR_factor_obs .040 _reflns_number_observed 349 _reflns_number_total 451 _reflns_observed_criterion I>3\s(I) _cod_data_source_file oh1098.cif _cod_data_source_block osaki _cod_original_cell_volume 796.7(8) _cod_original_formula_sum 'F6 H12 Mn1 Si1 O6' _cod_database_code 2006328 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Mn(1) 0 0 0 .0069(4) Uani Mn(2) .3333 .6666 .6693(3) .0063(6) Uani Si(1) 0 0 .5 .0061(2) Uani Si(2) .3333 .6666 .1715(5) .0046(3) Uani O(1) .0672(10) .2025(11) .1291(7) .0125(14) Uani O(2) .1993(14) .4612(11) .5411(6) .0177(17) Uani O(3) .1307(8) .5940(13) .8020(6) .0131(14) Uani F(1) .1509(8) .0200(7) .3998(5) .0100(9) Uani F(2) .1817(8) .5350(7) .2712(5) .0091(9) Uani F(3) .2017(8) .6859(7) .0754(5) .0107(10) Uani H(1) .026(19) .210(18) .219(13) .08 Uiso H(2) .13(2) .31(2) .101(11) .08 Uiso H(3) .176(14) .460(15) .475(9) .05 Uiso H(4) .206(19) .367(18) .556(9) .06 Uiso H(5) .031(16) .498(18) .787(9) .05 Uiso H(6) .12(2) .58(2) .872(11) .09 Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag Mn -0.568 2.808 Si 0. 0. O 0. 0. F 0. 0. 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 _geom_angle_publ_flag O(1) Mn(1) O(1) 5_555 4_555 88.5(5) yes O(1) Mn(1) O(1) 5_555 2_555 180.0 yes O(2) Mn(2) O(2) . 3_565 89.2(6) yes O(3) Mn(2) O(3) . 2_665 87.2(6) yes O(2) Mn(2) O(3) 3_565 3_565 91.4(4) yes O(2) Mn(2) O(3) 3_565 . 92.2(4) yes O(2) Mn(2) O(3) 3_565 2_665 178.5(4) yes F(1) Si(1) F(1) . 2_555 89.4(4) yes F(1) Si(1) F(1) 2_555 5_556 180.0 yes F(2) Si(2) F(2) . 3_565 89.9(5) yes F(3) Si(2) F(3) . 2_665 91.1(5) yes F(2) Si(2) F(3) . . 89.4(3) yes F(2) Si(2) F(3) 3_565 . 89.7(3) yes F(2) Si(2) F(3) 2_665 . 179.1(4) yes 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 Mn(1) O(1) . . 2.144(9) yes Mn(2) O(2) . . 2.154(10) yes Mn(2) O(3) . . 2.159(8) yes Si(1) F(1) . . 1.690(7) yes Si(2) F(2) . . 1.693(7) yes Si(2) F(3) . . 1.668(7) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) F(1) 2.774(9) 2_555 yes O(2) F(2) 2.776(8) . yes O(3) F(3) 2.808(8) 1_556 yes O(1) F(3) 2.816(13) 2_665 yes O(2) F(1) 2.793(13) 6_556 yes O(3) F(2) 2.727(11) 4_566 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307627