The tunnel manganese oxide Na~4.32~Mn~9~O~18~: a new Na^+^ site discovered by single-crystal X-ray diffraction
Chu, Qingxin; Wang, Xiaofeng; Li, Qiliang; Liu, Xiaoyang; Acta Crystallographica Section C 67 (2011) i10–i12; doi:10.1107/S0108270110052856

data_2017971
_publ_section_title
;
 The tunnel manganese oxide Na~4.32~Mn~9~O~18~: a new Na^+^ site
 discovered by single-crystal X-ray diffraction
;
_journal_coeditor_code           BI3006
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i10
_journal_page_last               i12
_journal_paper_doi               10.1107/S0108270110052856
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Na4.32 Mn9 O18'
_chemical_formula_moiety         'Mn9 Na4.32 O18'
_chemical_formula_sum            'Mn9 Na4.32 O18'
_chemical_formula_weight         881.78
_chemical_name_systematic
;
Tetrasodium nonamanganese octadecaoxide
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.084(4)
_cell_length_b                   26.311(10)
_cell_length_c                   2.8223(11)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     674.6(5)
_computing_cell_refinement       'SAINT (Bruker 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker 2009)'
_computing_molecular_graphics
;
SHELXL97 (Sheldrick, 2008) and Materials Studio (Accelrys 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4301
_diffrn_reflns_theta_full        29.79
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.381
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             833
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0221P)^2^+2.1043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                912
_reflns_number_total             1099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3006.cif
_cod_data_source_block           I
_cod_database_code               2017971
_cod_database_fobs_code          2017971