Na~5~(NH~4~)Mn~3~[B~9~P~6~O~33~(OH)~3~]·1.5H~2~O
Lin, Zhi-Sheng; Huang, Ya-Xi; Prots, Yurii; Zhao, Jing-Tai; Kniep, Rüdiger; Acta Crystallographica Section E 64 (2008) i82–i83; doi:10.1107/S1600536808037884

data_2220383
_publ_section_title
;
 Na~5~(NH~4~)Mn~3~[B~9~P~6~O~33~(OH)~3~]&#x00B7;1.5H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i82
_journal_page_last               i83
_journal_paper_doi               10.1107/S1600536808037884
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'Na5 (N H4) Mn3 [B9 P6 O33 (O H)3], 1.5(H2 O)'
_chemical_formula_structural     'Na5 (N H4) Mn3 [B9 P6 O33 (O H)3] (H2 O)1.5'
_chemical_formula_sum            'B18 H20 Mn6 N2 Na10 O75 P12'
_chemical_formula_weight         2373.94
_chemical_name_systematic
;
Pentasodium ammonium trimanganese(II) borophosphate sesquihydrate
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   11.9331(2)
_cell_length_b                   11.9331(2)
_cell_length_c                   12.1290(4)
_cell_measurement_reflns_used    7346
_cell_measurement_temperature    295
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      2.0
_cell_volume                     1495.76(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku Mercury AFC7 CCD'
_diffrn_measurement_method       \w-scans
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12243
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.806
_refine_ls_abs_structure_details 'Flack (1983), 1374 Friedel pairs'
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0419P)^2^+2.5644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2784
_reflns_number_total             2891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2204.cif
_cod_data_source_block           I
_cod_database_code               2220383
_cod_database_fobs_code          2220383