LiMn~3~(SeO~3~)~2~(HSeO~3~)~6~
Johnston, Magnus G.; Harrison, William T. A.; Acta Crystallographica Section C 63 (2007) i28–i30; doi:10.1107/S0108270107001588

data_2015885
_publ_section_title
;
 LiMn~3~(SeO~3~)~2~(HSeO~3~)~6~
;
_journal_coeditor_code           FA3060
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i28
_journal_page_last               i30
_journal_paper_doi               10.1107/S0108270107001588
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Li Mn3 (Se O3)2 (H Se O3)6'
_chemical_formula_moiety         'H6 Li Mn3 O24 Se8'
_chemical_formula_structural     'Li Mn3 (Se O3)2 (H Se O3)6'
_chemical_formula_sum            'H6 Li Mn3 O24 Se8'
_chemical_formula_weight         1193.46
_chemical_name_systematic
;lithium trimanganese bis[trioxoselenate(IV)]
 hexakis[hydrogentrioxoselenate(IV)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.1205(7)
_cell_length_b                   11.1205(7)
_cell_length_c                   14.8430(10)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    293(2)
_cell_volume                     1589.65(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5504
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    15.612
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0231P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1017
_reflns_number_total             1283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2015885
_cod_database_fobs_code          2015885