##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
dimanganese(II) arsenate(V) hydroxide
;
_chemical_name_common     Eveite
_chemical_formula_moiety     'As H Mn2 O5'
_chemical_formula_sum     'As H Mn2 O5'
_chemical_formula_iupac     'Mn2 As O4 (O H)'
_chemical_formula_weight     265.81
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n n m'
_symmetry_space_group_name_hall     '-P 2 2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, y, -z'
    'x-1/2, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z-1/2'
_cell_length_a     8.5478(16)
_cell_length_b     8.7207(16)
_cell_length_c     6.2961(12)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     469.33(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2202
_cell_measurement_theta_min     4
_cell_measurement_theta_max     32
_cell_measurement_temperature     293(2)
_cell_special_details     ?
_exptl_crystal_description     'cuboid'
_exptl_crystal_colour     'pale gray'
_exptl_crystal_size_max     0.05
_exptl_crystal_size_mid     0.05
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     3.762
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     496
_exptl_absorpt_coefficient_mu     12.293
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2005)'
_exptl_absorpt_correction_T_min     0.5785
_exptl_absorpt_correction_T_max     0.6391
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3315
_diffrn_reflns_av_R_equivalents     0.0149
_diffrn_reflns_av_sigmaI/netI     0.0139
_diffrn_reflns_theta_min     3.99
_diffrn_reflns_theta_max     32.55
_diffrn_reflns_theta_full     32.55
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     9
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     911
_reflns_number_gt     849
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0227
_refine_ls_R_factor_gt     0.0206
_refine_ls_wR_factor_gt     0.0542
_refine_ls_wR_factor_ref     0.0553
_refine_ls_goodness_of_fit_ref     1.087
_refine_ls_restrained_S_all     1.087
_refine_ls_number_reflns     911
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0327P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.005
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     1.275
_refine_diff_density_min     -1.148
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0034(7)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mn' 'Mn' 0.3368 0.7283
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'As' 'As' 0.0499 2.0058
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material     'publCIF (Westrip, 2010)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mn Mn1 0.0000 0.0000 0.24719(6) 0.01052(10) Uani d S 1 . .
    Mn Mn2 0.35839(4) 0.13367(4) 0.5000 0.01082(11) Uani d S 1 . .
    As As1 0.24335(3) 0.25667(3) 0.0000 0.00735(9) Uani d S 1 . .
    O O1 0.3874(2) 0.3726(2) 0.5000 0.0101(3) Uani d S 1 . .
    O O2 0.4144(2) 0.3545(2) 0.0000 0.0115(3) Uani d S 1 . .
    O O3 0.1033(2) 0.3922(2) 0.0000 0.0171(4) Uani d S 1 . .
    O O4 0.22306(16) 0.14338(15) 0.2163(2) 0.0131(3) Uani d . 1 . .
    H H1 0.287(7) 0.394(6) 0.5000 0.042(14) Uiso d S 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Mn1 0.01271(19) 0.01066(19) 0.00818(18) 0.00186(12) 0.000 0.000
    Mn2 0.01072(18) 0.00927(18) 0.01247(18) 0.00027(12) 0.000 0.000
    As1 0.00733(13) 0.00605(14) 0.00868(14) -0.00111(7) 0.000 0.000
    O1 0.0105(7) 0.0079(8) 0.0119(8) -0.0004(6) 0.000 0.000
    O2 0.0097(8) 0.0141(9) 0.0106(8) -0.0056(6) 0.000 0.000
    O3 0.0099(8) 0.0084(8) 0.0331(12) 0.0015(6) 0.000 0.000
    O4 0.0141(6) 0.0143(6) 0.0108(6) -0.0049(5) -0.0023(5) 0.0026(5)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mn1 O1 3_545 2.1406(13) ?
    Mn1 O1 7_565 2.1406(13) ?
    Mn1 O2 7_566 2.1630(13) ?
    Mn1 O2 3_545 2.1630(13) ?
    Mn1 O4 2 2.2884(13) ?
    Mn1 O4 . 2.2884(13) ?
    Mn2 O1 . 2.0984(19) ?
    Mn2 O3 7_666 2.106(2) ?
    Mn2 O4 . 2.1296(14) ?
    Mn2 O4 6_556 2.1296(14) ?
    Mn2 O3 3_545 2.131(2) ?
    As1 O3 . 1.683(2) ?
    As1 O4 6 1.6915(14) ?
    As1 O4 . 1.6915(14) ?
    As1 O2 . 1.6929(18) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Mn1 O1 3_545 7_565 86.72(7) ?
    O1 Mn1 O2 3_545 7_566 172.52(7) ?
    O1 Mn1 O2 7_565 7_566 94.51(5) ?
    O1 Mn1 O2 3_545 3_545 94.51(5) ?
    O1 Mn1 O2 7_565 3_545 172.52(7) ?
    O2 Mn1 O2 7_566 3_545 85.24(7) ?
    O1 Mn1 O4 3_545 2 91.67(6) ?
    O1 Mn1 O4 7_565 2 81.22(6) ?
    O2 Mn1 O4 7_566 2 95.81(6) ?
    O2 Mn1 O4 3_545 2 91.36(6) ?
    O1 Mn1 O4 3_545 . 81.22(6) ?
    O1 Mn1 O4 7_565 . 91.67(6) ?
    O2 Mn1 O4 7_566 . 91.36(6) ?
    O2 Mn1 O4 3_545 . 95.81(6) ?
    O4 Mn1 O4 2 . 170.25(7) ?
    O1 Mn2 O3 . 7_666 89.37(8) ?
    O1 Mn2 O4 . . 91.42(5) ?
    O3 Mn2 O4 7_666 . 122.98(4) ?
    O1 Mn2 O4 . 6_556 91.42(5) ?
    O3 Mn2 O4 7_666 6_556 122.98(4) ?
    O4 Mn2 O4 . 6_556 114.00(8) ?
    O1 Mn2 O3 . 3_545 164.36(8) ?
    O3 Mn2 O3 7_666 3_545 75.00(9) ?
    O4 Mn2 O3 . 3_545 97.05(5) ?
    O4 Mn2 O3 6_556 3_545 97.05(5) ?
    O3 As1 O4 . 6 109.72(6) ?
    O3 As1 O4 . . 109.72(6) ?
    O4 As1 O4 6 . 107.26(9) ?
    O3 As1 O2 . . 105.09(10) ?
    O4 As1 O2 6 . 112.51(6) ?
    O4 As1 O2 . . 112.51(6) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H1 O4 8_666 0.88(6) 2.57(4) 2.885(2) 102(3)
data_global
_journal_date_recd_electronic     2011-10-16
_journal_date_accepted     2011-10-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     12
_journal_page_first     i68
_journal_page_last     i68
_journal_paper_category     QI
_journal_coeditor_code     WM2546
_publ_contact_author_name     'Yongbo W. Yang'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Arizona
1306 E. University Blvd
Tucson, AZ 85721-0041
USA
;
_publ_contact_author_email     ywyang@email.arizona.edu
_publ_contact_author_fax     520-621-2672
_publ_contact_author_phone     520-621-9993
_publ_section_title
;
Redetermination of eveite, Mn₂AsO₄(OH), based on single-crystal X-ray
diffraction data
;
loop_
    _publ_author_name
    _publ_author_address
    'Yang, Yongbo W.'
;
Department of Chemistry and Biochemistry
University of Arizona
1306 E. University Blvd
Tucson
Arizona 85721-0041
USA
;
    'Ryan A. Stevenson'
;
Department of Geosciences
University of Arizona
1040 E. 4th Street
Tucson
Arizona 85721-0077
USA
;
    'Alesha M. Siegel'
;
Department of Molecular and Cellular Biology
University of Arizona
1007 E. Lowell Street
Tucson
Arizona 85721-0106
USA
;
    'Gordon W. Downs'
;
University High School
421 N. Arcadia Avenue
Tucson
Arizona 85711-3032
USA
;
