Redetermination of eveite, Mn~2~AsO~4~(OH), based on single-crystal X-ray diffraction data
Yang, Yongbo W.; Stevenson, Ryan A.; Siegel, Alesha M.; Downs, Gordon W.; Acta Crystallographica Section E 67 (2011) i68–i68; doi:10.1107/S1600536811044266

data_2232985
_publ_section_title
;
 Redetermination of eveite, Mn~2~AsO~4~(OH), based on single-crystal X-ray
 diffraction data
;
_journal_coeditor_code           WM2546
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i68
_journal_page_last               i68
_journal_paper_doi               10.1107/S1600536811044266
_journal_volume                  67
_journal_year                    2011
_chemical_compound_source        'Langban, Filipstad, Varmland, Sweden'
_chemical_formula_iupac          'Mn2 As O4 (O H)'
_chemical_formula_moiety         'As H Mn2 O5'
_chemical_formula_sum            'As H Mn2 O5'
_chemical_formula_weight         265.81
_chemical_name_common            Eveite
_chemical_name_mineral           Eveite
_chemical_name_systematic
;
dimanganese(II) arsenate(V) hydroxide
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5478(16)
_cell_length_b                   8.7207(16)
_cell_length_c                   6.2961(12)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     469.33(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0018489
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3315
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    12.293
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            'pale gray'
_exptl_crystal_density_diffrn    3.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.148
_refine_ls_extinction_coef       0.0034(7)
_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   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.4777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                849
_reflns_number_total             911
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2546.cif
_cod_data_source_block           I
_cod_database_code               2232985
_cod_database_fobs_code          2232985