##############################################################################
#                                                                            #
# 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
_database_code_depnum_ccdc_archive 'CCDC 1921163'
_audit_creation_method     'SHELXL-2017/1'
_chemical_name_systematic
;
Sodium manganese(II) orthoarsenate
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'As Mn Na O4'
_chemical_formula_iupac     'Na Mn As O4'
_chemical_formula_weight     216.85
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     6.0917(6)
_cell_length_b     11.4072(10)
_cell_length_c     10.5008(9)
_cell_angle_alpha     90
_cell_angle_beta     91.517(3)
_cell_angle_gamma     90
_cell_volume     729.44(11)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     1472
_cell_measurement_theta_min     2.637
_cell_measurement_theta_max     29.067
_cell_measurement_temperature     296(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.120
_exptl_crystal_size_mid     0.015
_exptl_crystal_size_min     0.010
_exptl_crystal_density_diffrn     3.949
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     808
_exptl_absorpt_coefficient_mu     12.597
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_min     0.4758
_exptl_absorpt_correction_T_max     0.7462
_diffrn_ambient_temperature     296(2)
_diffrn_source     ?
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'ω- and φ-scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10811
_diffrn_reflns_av_R_equivalents     0.0745
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_theta_min     3.345
_diffrn_reflns_theta_max     31.056
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_refine_special_details     ?
_reflns_number_total     2336
_reflns_number_gt     1682
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0639
_refine_ls_R_factor_gt     0.0352
_refine_ls_wR_factor_gt     0.0523
_refine_ls_wR_factor_ref     0.0594
_refine_ls_goodness_of_fit_ref     1.004
_refine_ls_restrained_S_all     1.004
_refine_ls_number_reflns     2336
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     undef
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0138P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.928
_refine_diff_density_min     -0.939
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015)
;
_refine_ls_extinction_coef     0.00083(19)
_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
    'As' 'As' 0.0499 2.0058
                         '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'
    'Na' 'Na' 0.0362 0.0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution     'coordinates taken from isotypic compound'
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    As As1 0.12080(7) 0.11305(3) 0.33114(4) 0.00717(10) Uani d 1 . .
    As As2 0.62792(7) 0.35882(3) 0.41290(4) 0.00749(10) Uani d 1 . .
    Mn Mn1 0.61290(11) 0.09632(5) 0.23084(6) 0.00943(14) Uani d 1 . .
    Mn Mn2 0.14942(11) 0.12113(5) 0.00555(6) 0.00920(14) Uani d 1 . .
    Na Na1 0.1190(3) 0.84466(15) 0.36519(18) 0.0193(4) Uani d 1 . .
    Na Na2 0.3740(3) 0.36374(17) 0.1217(2) 0.0294(5) Uani d 1 . .
    O O1 0.1342(5) 0.1909(2) 0.1942(3) 0.0135(7) Uani d 1 . .
    O O2 0.1143(5) 0.2010(2) 0.4596(3) 0.0117(6) Uani d 1 . .
    O O3 0.5901(5) 0.2026(3) 0.0556(3) 0.0148(7) Uani d 1 . .
    O O4 0.1471(5) 0.5556(2) 0.5782(3) 0.0111(6) Uani d 1 . .
    O O5 0.1034(5) 0.5259(2) 0.1712(3) 0.0123(6) Uani d 1 . .
    O O6 0.6572(5) 0.2657(2) 0.2946(3) 0.0145(7) Uani d 1 . .
    O O7 0.3513(5) 0.0291(2) 0.3453(3) 0.0117(6) Uani d 1 . .
    O O8 0.3980(5) 0.4378(2) 0.3788(3) 0.0117(6) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    Na1 O6 2_655 2.368(3) y
    Na1 O1 2 2.407(3) y
    Na1 O2 3_566 2.411(3) y
    Na1 O5 2 2.496(3) y
    Na1 O3 2_655 2.526(4) y
    Na1 O7 1_565 2.547(3) y
    Na2 O3 . 2.376(3) y
    Na2 O2 4_565 2.409(4) y
    Na2 O7 2_655 2.539(3) y
    Na2 O5 . 2.540(3) y
    Na2 O1 . 2.580(4) y
    Na2 O6 . 2.712(4) y
    Na2 O8 . 2.829(4) y
    Mn1 O6 . 2.061(3) y
    Mn1 O5 2_645 2.144(3) y
    Mn1 O8 2_645 2.144(3) y
    Mn1 O7 . 2.162(3) y
    Mn1 O3 . 2.205(3) y
    Mn2 O2 4_565 2.095(3) y
    Mn2 O4 2_545 2.124(3) y
    Mn2 O1 . 2.139(3) y
    Mn2 O8 4_565 2.150(3) y
    Mn2 O4 4_565 2.155(3) y
    As1 O2 . 1.683(3) y
    As1 O5 2_545 1.689(3) y
    As1 O1 . 1.694(3) y
    As1 O7 . 1.703(3) y
    As2 O6 . 1.647(3) y
    As2 O3 4_566 1.676(3) y
    As2 O4 3_666 1.684(3) y
    As2 O8 . 1.696(3) y
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
    O2 As1 O5 . 2_545 109.07(14) ?
    O2 As1 O1 . . 111.74(14) ?
    O5 As1 O1 2_545 . 110.68(15) ?
    O2 As1 O7 . . 107.60(15) ?
    O5 As1 O7 2_545 . 109.56(14) ?
    O1 As1 O7 . . 108.11(14) ?
    O6 As2 O3 . 4_566 115.17(14) ?
    O6 As2 O4 . 3_666 108.13(15) ?
    O3 As2 O4 4_566 3_666 108.90(15) ?
    O6 As2 O8 . . 106.78(15) ?
    O3 As2 O8 4_566 . 106.17(15) ?
    O4 As2 O8 3_666 . 111.73(14) ?
    O6 Mn1 O5 . 2_645 95.67(12) ?
    O6 Mn1 O8 . 2_645 165.34(12) ?
    O5 Mn1 O8 2_645 2_645 87.40(11) ?
    O6 Mn1 O7 . . 104.14(12) ?
    O5 Mn1 O7 2_645 . 101.37(11) ?
    O8 Mn1 O7 2_645 . 89.23(11) ?
    O6 Mn1 O3 . . 76.13(11) ?
    O5 Mn1 O3 2_645 . 129.69(11) ?
    O8 Mn1 O3 2_645 . 90.86(11) ?
    O7 Mn1 O3 . . 128.90(12) ?
    O2 Mn2 O4 4_565 2_545 99.50(12) ?
    O2 Mn2 O1 4_565 . 81.14(11) ?
    O4 Mn2 O1 2_545 . 117.21(12) ?
    O2 Mn2 O8 4_565 4_565 103.27(11) ?
    O4 Mn2 O8 2_545 4_565 103.81(11) ?
    O1 Mn2 O8 . 4_565 137.57(12) ?
    O2 Mn2 O4 4_565 4_565 170.23(11) ?
    O4 Mn2 O4 2_545 4_565 78.69(12) ?
    O1 Mn2 O4 . 4_565 91.11(11) ?
    O8 Mn2 O4 4_565 4_565 86.45(11) ?
    O6 Na1 O1 2_655 2 85.20(12) ?
    O6 Na1 O2 2_655 3_566 145.14(12) ?
    O1 Na1 O2 2 3_566 69.73(11) ?
    O6 Na1 O5 2_655 2 121.79(12) ?
    O1 Na1 O5 2 2 102.84(12) ?
    O2 Na1 O5 3_566 2 88.13(11) ?
    O6 Na1 O3 2_655 2_655 64.99(11) ?
    O1 Na1 O3 2 2_655 93.26(11) ?
    O2 Na1 O3 3_566 2_655 91.88(11) ?
    O5 Na1 O3 2 2_655 162.80(13) ?
    O6 Na1 O7 2_655 1_565 85.65(11) ?
    O1 Na1 O7 2 1_565 159.09(13) ?
    O2 Na1 O7 3_566 1_565 125.53(12) ?
    O5 Na1 O7 2 1_565 66.66(10) ?
    O3 Na1 O7 2_655 1_565 99.82(11) ?
    O3 Na2 O2 . 4_565 85.11(12) ?
    O3 Na2 O7 . 2_655 104.26(12) ?
    O2 Na2 O7 4_565 2_655 137.92(14) ?
    O3 Na2 O5 . . 172.25(14) ?
    O2 Na2 O5 4_565 . 87.16(12) ?
    O7 Na2 O5 2_655 . 81.95(11) ?
    O3 Na2 O1 . . 79.48(11) ?
    O2 Na2 O1 4_565 . 66.91(11) ?
    O7 Na2 O1 2_655 . 154.63(13) ?
    O5 Na2 O1 . . 96.92(11) ?
    O3 Na2 O6 . . 61.90(10) ?
    O2 Na2 O6 4_565 . 137.80(12) ?
    O7 Na2 O6 2_655 . 79.02(11) ?
    O5 Na2 O6 . . 124.60(12) ?
    O1 Na2 O6 . . 80.96(11) ?
    O3 Na2 O8 . . 119.67(12) ?
    O2 Na2 O8 4_565 . 141.48(13) ?
    O7 Na2 O8 2_655 . 68.33(10) ?
    O5 Na2 O8 . . 66.72(10) ?
    O1 Na2 O8 . . 87.83(11) ?
    O6 Na2 O8 . . 57.89(9) ?
    As1 O1 Mn2 . . 126.51(15) ?
    As1 O1 Na1 . 2_545 123.87(15) ?
    Mn2 O1 Na1 . 2_545 94.27(12) ?
    As1 O1 Na2 . . 133.73(16) ?
    Mn2 O1 Na2 . . 88.43(11) ?
    Na1 O1 Na2 2_545 . 74.38(10) ?
    As1 O2 Mn2 . 4_566 139.26(16) ?
    As1 O2 Na2 . 4_566 110.78(15) ?
    Mn2 O2 Na2 4_566 4_566 94.20(12) ?
    As1 O2 Na1 . 3_566 120.64(15) ?
    Mn2 O2 Na1 4_566 3_566 95.30(11) ?
    Na2 O2 Na1 4_566 3_566 77.51(11) ?
    As2 O3 Mn1 4_565 . 120.63(15) ?
    As2 O3 Na2 4_565 . 132.47(17) ?
    Mn1 O3 Na2 . . 101.81(12) ?
    As2 O3 Na1 4_565 2_645 116.79(15) ?
    Mn1 O3 Na1 . 2_645 92.86(12) ?
    Na2 O3 Na1 . 2_645 78.27(11) ?
    As2 O4 Mn2 3_666 2 120.06(15) ?
    As2 O4 Mn2 3_666 4_566 123.30(15) ?
    Mn2 O4 Mn2 2 4_566 101.31(12) ?
    As1 O5 Mn1 2 2_655 115.32(14) ?
    As1 O5 Na1 2 2_545 92.86(13) ?
    Mn1 O5 Na1 2_655 2_545 144.25(14) ?
    As1 O5 Na2 2 . 162.63(17) ?
    Mn1 O5 Na2 2_655 . 81.48(10) ?
    Na1 O5 Na2 2_545 . 73.62(10) ?
    As2 O6 Mn1 . . 146.46(18) ?
    As2 O6 Na1 . 2_645 111.42(15) ?
    Mn1 O6 Na1 . 2_645 101.49(12) ?
    As2 O6 Na2 . . 99.17(13) ?
    Mn1 O6 Na2 . . 95.37(12) ?
    Na1 O6 Na2 2_645 . 74.75(11) ?
    As1 O7 Mn1 . . 111.73(14) ?
    As1 O7 Na2 . 2_645 165.60(16) ?
    Mn1 O7 Na2 . 2_645 81.17(10) ?
    As1 O7 Na1 . 1_545 90.74(12) ?
    Mn1 O7 Na1 . 1_545 139.29(14) ?
    Na2 O7 Na1 2_645 1_545 74.98(10) ?
    As2 O8 Mn1 . 2_655 125.11(15) ?
    As2 O8 Mn2 . 4_566 107.14(14) ?
    Mn1 O8 Mn2 2_655 4_566 125.73(13) ?
    As2 O8 Na2 . . 93.68(12) ?
    Mn1 O8 Na2 2_655 . 74.88(10) ?
    Mn2 O8 Na2 4_566 . 118.54(13) ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.313
_shelx_estimated_absorpt_T_max     0.884
data_global
_journal_date_recd_electronic     2019-05-28
_journal_date_accepted     2019-06-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2019
_journal_volume     75
_journal_issue      7
_journal_page_first     969
_journal_page_last     971
_journal_paper_category     GI
_journal_paper_doi     10.1107/S2056989019008065
_journal_coeditor_code     VN2148
_publ_contact_author_name
;
Matthias Weil
;
_publ_contact_author_address
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
_publ_contact_author_email     'matthias.weil@tuwien.ac.at'
_publ_contact_author_fax     '+43 1 58801 17199'
_publ_contact_author_phone     '+43 1 58801 17122'
_publ_section_title
;
A new form of NaMnAsO₄
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Weil, Matthias' .
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
TU Wien
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
    'Veyer, Théo' .
;
IUT Bordeaux 1
15 Rue Naudet
33175 Gradignan
France
;
_publ_section_synopsis
;
The new form of NaMnAsO₄ (denoted as β) crystallizes in the monoclinic
crystal system and is isotypic with one form of NaCoPO₄ and with NaCuAsO₄.
;
