Crystal Structure and Magnetic Property of Manganese(II) Hexafluorosilicate Hexahydrate
MIKURIYA, Masahiro; WATANABE, Nanami; KOYAMA, Yoshiki; YOSHIOKA, Daisuke; OGAWA, Junya; MITSUHASHI, Ryoji; HANDA, Makoto; X-ray Structure Analysis Online 36 (2020) 17–19; doi:10.2116/xraystruct.36.17

data_1558493
_publ_section_title
;
 Crystal Structure and Magnetic Property of Manganese(II)
 Hexafluorosilicate Hexahydrate
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              17
_journal_page_last               19
_journal_paper_doi               10.2116/xraystruct.36.17
_journal_volume                  36
_journal_year                    2020
_chemical_formula_sum            'F6 H12 Mn O6 Si'
_chemical_formula_weight         305.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.009(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.473(3)
_cell_length_b                   9.639(5)
_cell_length_c                   8.579(4)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.4791
_cell_measurement_theta_min      3.2063
_cell_volume                     527.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3153
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.812
_diffrn_reflns_theta_min         3.206
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       plate
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+0.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                961
_reflns_number_total             1278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            36_17_1.txt
_cod_data_source_block           MnSiF6W_0m
_cod_depositor_comments          'Adding full bibliography for 1558493.cif.'
_cod_original_cell_volume        527.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558493
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.740
_shelx_res_checksum              86924
_shelx_hkl_checksum              18872