Room-Temperature Form of Manganese Hexafluorosilicate Hexahydrate: a New Model with Submicroscopic Twinning
Torii, Akira; Ogawa, Kazuhide; Tamura, Hatsue; Osaki, Kenji; Acta Crystallographica Section C 53 (1997) 833–836; doi:10.1107/S0108270196015454

data_2006328
_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