Redetermination of the low-temperature polymorph of Li~2~MnSiO~4~ from single-crystal X-ray data
Sato, Mineo; Ishigaki, Tadashi; Uematsu, Kazuyoshi; Toda, Kenji; Okawa, Hirokazu; Acta Crystallographica Section E 68 (2012) i68–i69; doi:10.1107/S1600536812035040

data_2236685
_publ_section_title
;
 Redetermination of the low-temperature polymorph of Li~2~MnSiO~4~ from
 single-crystal X-ray data
;
_journal_coeditor_code           WM2658
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i68
_journal_page_last               i69
_journal_paper_doi               10.1107/S1600536812035040
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Li2 Mn1 Si1 O4'
_chemical_formula_moiety         'Li2 Mn1 Si1 O4'
_chemical_formula_sum            'Li2 Mn O4 Si'
_chemical_formula_weight         160.91
_chemical_name_systematic
;
dilithium manganese(II) silicate
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3133(16)
_cell_length_b                   5.3677(14)
_cell_length_c                   4.9685(12)
_cell_measurement_reflns_used    1684
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     168.37(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2010)'
_computing_data_collection       'CrystalClear (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear (Rigaku, 2010)'
_computing_molecular_graphics    '<i>VESTA</i> (Momma & Izumi, 2011)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury375R
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1636
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.8
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.617
_refine_ls_abs_structure_details 'Flack (1983), 189 Friedel pairs'
_refine_ls_abs_structure_Flack   0.171(15)
_refine_ls_extinction_coef       0.392(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     45
_refine_ls_number_reflns         423
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                419
_reflns_number_total             423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2658.cif
_cod_data_source_block           I
_cod_database_code               2236685
_cod_database_fobs_code          2236685