##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2003-03-25
_journal_date_accepted     2003-03-31
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2003
_journal_volume     59
_journal_issue      5
_journal_page_first     i68
_journal_page_last     i69
_journal_paper_category     EI
_publ_contact_author_name     'Dr Brahim El Bali'
_publ_contact_author_address
;
Department de Chimie
Faculte des Sciences Dhar Mehraz
BP 1796 Atlas 30003
Fes
Morocco
;
_publ_contact_author_email     belbali@eudoramail.com
_publ_contact_author_fax     '+55-733171'
_publ_contact_author_phone     '+55-642394'
_publ_section_title
;
Dipotassium manganese(II) bis(dihydrogendiphosphate) dihydrate,
K₂Mn(H₂P₂O₇)₂.2H₂O
;
loop_
    _publ_author_name
    _publ_author_address
    'Alaoui Tahiri, Aziz'
;     Département de Chimie
      Faculté des Sciences Dhar Mehraz
      BP 1796 Atlas 30003
      Fès, Morocco
;
    'Ouarsal, Rachid'
;     Département de Chimie
      Faculté des Sciences Dhar Mehraz
      BP 1796 Atlas 30003
      Fès, Morocco
;
    'Lachkar, Mohammed'
;     Département de Chimie
      Faculté des Sciences Dhar Mehraz
      BP 1796 Atlas 30003
      Fès, Morocco
;
    'Zavalij, Peter Y.'
;     Institute for Materials Research and Department of Chemistry
      State University of New York at Binghamton
      NY 13902-6000
      USA
;
    'El Bali, Brahim'
;     Département de Chimie
      Faculté des Sciences Dhar Mehraz
      BP 1796 Atlas 30003
      Fès, Morocco
;
data_I
_audit_creation_method     'SHELXL-97'
_chemical_name_systematic
;
Dipotasium manganese bis(dihydrogendiphosphate) dihydrate
;
_chemical_formula_sum     'H8 K2 Mn O16 P4'
_chemical_formula_structural     'K2 Mn (H2 P2 O7)2 (H2 O)2'
_chemical_formula_weight     521.08
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z'
    '-x-1/2, y-1/2, z-1/2'
_cell_length_a     9.7613(8)
_cell_length_b     11.1627(9)
_cell_length_c     13.3949(11)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1459.5(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3757
_cell_measurement_theta_min     2.37
_cell_measurement_theta_max     30.82
_cell_measurement_temperature     294(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.371
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1036
_exptl_absorpt_coefficient_mu     1.997
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(XPREP; Sheldrick, 1997)'
_exptl_absorpt_correction_T_min     0.6702
_exptl_absorpt_correction_T_max     0.8925
_exptl_special_details
;
;
_diffrn_ambient_temperature     294(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 SmartApex CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14628
_diffrn_reflns_av_R_equivalents     0.0792
_diffrn_reflns_av_sigmaI/netI     0.0624
_diffrn_reflns_theta_min     2.38
_diffrn_reflns_theta_max     28.28
_diffrn_reflns_theta_full     28.28
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     -0.53
_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 > 2sigma(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     1890
_reflns_number_gt     1332
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0566
_refine_ls_R_factor_gt     0.0372
_refine_ls_wR_factor_gt     0.0601
_refine_ls_wR_factor_ref     0.0628
_refine_ls_goodness_of_fit_ref     1.000
_refine_ls_restrained_S_all     1.000
_refine_ls_number_reflns     1890
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                  'w = 1/[σ²(Fo²)+(0.0136P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.838
_refine_diff_density_min     -0.687
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         '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'
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ATOMS (Dowty,1999)'
_computing_publication_material     'SHELXL97'
loop_
    _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
    _atom_site_type_symbol
    Mn1 0.33051(7) 0.2500 0.36103(5) 0.01938(17) Uani d S 1 . . Mn
    O1W 0.4837(4) 0.2500 0.4806(3) 0.0277(8) Uani d S 1 . . O
    H1W 0.530(3) 0.193(3) 0.487(2) 0.047(13) Uiso d . 1 . . H
    O2W 0.1915(4) 0.2500 0.2273(3) 0.0333(9) Uani d S 1 . . O
    H2W 0.149(3) 0.191(3) 0.219(3) 0.043(12) Uiso d . 1 . . H
    P1 0.43974(8) 0.51850(7) 0.27879(6) 0.01861(19) Uani d . 1 . . P
    P2 0.24339(8) 0.51768(7) 0.44285(6) 0.01899(19) Uani d . 1 . . P
    O1 0.2142(2) 0.38573(18) 0.43567(15) 0.0251(5) Uani d . 1 . . O
    O2 0.1122(2) 0.5935(2) 0.45127(18) 0.0241(6) Uani d . 1 . . O
    H2 0.058(3) 0.582(3) 0.412(2) 0.030(12) Uiso d . 1 . . H
    O3 0.3390(2) 0.55569(19) 0.52372(16) 0.0278(5) Uani d . 1 . . O
    O4 0.3061(2) 0.56086(18) 0.33763(15) 0.0236(5) Uani d . 1 . . O
    O5 0.5636(2) 0.5700(2) 0.33626(18) 0.0295(6) Uani d . 1 . . O
    H5 0.595(3) 0.523(3) 0.384(2) 0.041(11) Uiso d . 1 . . H
    O6 0.4296(2) 0.57680(19) 0.17940(15) 0.0283(6) Uani d . 1 . . O
    O7 0.44528(19) 0.38401(17) 0.28054(15) 0.0224(5) Uani d . 1 . . O
    K1 0.05769(12) 0.7500 0.59987(8) 0.0390(3) Uani d S 1 . . K
    K2 0.74566(10) 0.7500 0.36729(9) 0.0339(3) Uani d S 1 . . K
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 0.0194(4) 0.0163(3) 0.0224(4) 0.000 0.0016(3) 0.000
    O1W 0.028(2) 0.022(2) 0.033(2) 0.000 -0.0085(16) 0.000
    O2W 0.028(2) 0.025(2) 0.047(2) 0.000 -0.0138(18) 0.000
    P1 0.0188(4) 0.0176(4) 0.0194(4) 0.0008(3) 0.0014(3) 0.0021(3)
    P2 0.0178(4) 0.0192(4) 0.0200(4) 0.0012(3) 0.0006(4) -0.0009(4)
    O1 0.0253(13) 0.0208(12) 0.0290(13) 0.0002(9) 0.0093(10) -0.0034(11)
    O2 0.0191(13) 0.0289(14) 0.0243(14) 0.0052(10) -0.0028(11) -0.0066(11)
    O3 0.0264(13) 0.0313(13) 0.0259(13) -0.0053(10) -0.0077(11) 0.0029(10)
    O4 0.0253(12) 0.0240(11) 0.0217(12) 0.0057(10) 0.0062(9) 0.0037(10)
    O5 0.0284(14) 0.0263(14) 0.0337(15) -0.0065(11) -0.0094(11) 0.0064(12)
    O6 0.0251(13) 0.0350(14) 0.0247(13) 0.0083(10) 0.0027(10) 0.0094(11)
    O7 0.0234(12) 0.0185(11) 0.0251(12) 0.0000(9) 0.0045(10) -0.0013(10)
    K1 0.0600(8) 0.0358(7) 0.0210(6) 0.000 0.0040(6) 0.000
    K2 0.0267(6) 0.0216(6) 0.0536(8) 0.000 0.0076(6) 0.000
_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
    Mn1 O1 . 2.141(2) yes
    Mn1 O1 7_565 2.141(2) No
    Mn1 O7 . 2.158(2) yes
    Mn1 O7 7_565 2.158(2) No
    Mn1 O1W . 2.192(4) yes
    Mn1 O2W . 2.247(4) yes
    O1W H1W . 0.79(3) No
    O2W H2W . 0.79(3) No
    P1 O6 . 1.485(2) yes
    P1 O7 . 1.502(2) yes
    P1 O5 . 1.545(2) yes
    P1 O4 . 1.596(2) yes
    P2 O3 . 1.491(2) yes
    P2 O1 . 1.503(2) yes
    P2 O2 . 1.539(2) yes
    P2 O4 . 1.610(2) yes
    O2 H2 . 0.76(3) No
    O5 H5 . 0.89(3) No
    K1 O2 . 2.702(2) yes
    K1 O2 7_575 2.702(2) No
    K1 O7 2_565 2.845(2) yes
    K1 O7 8_666 2.845(2) No
    K1 O2W 2_565 2.984(4) yes
    K1 O1 3_556 3.093(2) yes
    K1 O1 5_566 3.093(2) No
    K1 O2W 5_566 3.358(4) yes
    K2 O6 4_565 2.712(2) yes
    K2 O6 6_656 2.712(2) No
    K2 O5 . 2.714(2) yes
    K2 O5 7_575 2.714(2) No
    K2 O1W 5_666 3.027(4) yes
    K2 O1 3_656 3.068(2) yes
    K2 O1 5_666 3.068(2) No
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 7_565 . 90.09(11) ?
    O1 Mn1 O7 7_565 7_565 91.03(7) ?
    O1 Mn1 O7 . 7_565 177.86(9) ?
    O1 Mn1 O7 7_565 . 177.86(9) ?
    O1 Mn1 O7 . . 91.03(7) ?
    O7 Mn1 O7 7_565 . 87.79(11) ?
    O1 Mn1 O1W 7_565 . 91.17(9) ?
    O1 Mn1 O1W . . 91.17(9) ?
    O7 Mn1 O1W 7_565 . 90.63(9) ?
    O7 Mn1 O1W . . 90.63(9) ?
    O1 Mn1 O2W 7_565 . 92.99(9) ?
    O1 Mn1 O2W . . 92.99(9) ?
    O7 Mn1 O2W 7_565 . 85.13(9) ?
    O7 Mn1 O2W . . 85.13(9) ?
    O1W Mn1 O2W . . 174.11(15) ?
    Mn1 O1W K2 . 5_666 89.27(12) No
    Mn1 O1W H1W . . 118(3) No
    K2 O1W H1W 5_666 . 111(3) No
    Mn1 O2W K1 . 2_564 87.74(12) No
    Mn1 O2W K1 . 5_566 83.55(12) No
    K1 O2W K1 2_564 5_566 171.29(13) No
    Mn1 O2W H2W . . 116(3) No
    K1 O2W H2W 2_564 . 111(3) No
    K1 O2W H2W 5_566 . 73(3) No
    O6 P1 O7 . . 117.01(12) ?
    O6 P1 O5 . . 109.61(13) ?
    O7 P1 O5 . . 109.65(13) ?
    O6 P1 O4 . . 104.98(12) ?
    O7 P1 O4 . . 108.53(11) ?
    O5 P1 O4 . . 106.47(12) ?
    O3 P2 O1 . . 116.34(13) ?
    O3 P2 O2 . . 108.12(13) ?
    O1 P2 O2 . . 112.69(13) ?
    O3 P2 O4 . . 108.22(12) ?
    O1 P2 O4 . . 108.01(12) ?
    O2 P2 O4 . . 102.46(12) ?
    P2 O1 Mn1 . . 128.52(12) No
    P2 O1 K2 . 5_666 113.86(11) No
    Mn1 O1 K2 . 5_666 89.12(7) No
    P2 O1 K1 . 5_566 130.72(11) No
    Mn1 O1 K1 . 5_566 92.09(7) No
    K2 O1 K1 5_666 5_566 90.00(6) No
    P2 O2 K1 . . 124.99(13) No
    P2 O2 H2 . . 116(3) No
    K1 O2 H2 . . 119(3) No
    P1 O4 P2 . . 130.86(13) No
    P1 O5 K2 . . 149.84(14) No
    P1 O5 H5 . . 114(2) No
    K2 O5 H5 . . 96(2) No
    P1 O6 K2 . 6_556 124.28(12) No
    P1 O7 Mn1 . . 132.99(12) No
    P1 O7 K1 . 2_564 120.78(11) No
    Mn1 O7 K1 . 2_564 93.16(7) No
    O2 K1 O2 7_575 . 80.60(10) No
    O2 K1 O7 7_575 8_666 106.78(7) No
    O2 K1 O7 . 8_666 165.64(8) No
    O2 K1 O7 7_575 2_565 165.64(8) No
    O2 K1 O7 . 2_565 106.78(7) No
    O7 K1 O7 8_666 2_565 63.44(8) No
    O2 K1 O2W 7_575 2_565 105.05(8) No
    O2 K1 O2W . 2_565 105.05(8) No
    O7 K1 O2W 8_666 2_565 61.44(7) No
    O7 K1 O2W 2_565 2_565 61.44(7) No
    O2 K1 O1 7_575 5_566 111.87(7) No
    O2 K1 O1 . 5_566 74.86(7) No
    O7 K1 O1 8_666 5_566 112.31(6) No
    O7 K1 O1 2_565 5_566 82.22(6) No
    O2W K1 O1 2_565 5_566 142.37(6) No
    O2 K1 O1 7_575 3_556 74.86(7) No
    O2 K1 O1 . 3_556 111.87(7) No
    O7 K1 O1 8_666 3_556 82.22(6) No
    O7 K1 O1 2_565 3_556 112.31(6) No
    O2W K1 O1 2_565 3_556 142.37(6) No
    O1 K1 O1 5_566 3_556 58.66(8) No
    O6 K2 O6 4_565 6_656 90.96(10) No
    O6 K2 O5 4_565 . 157.82(8) No
    O6 K2 O5 6_656 . 82.56(7) No
    O6 K2 O5 4_565 7_575 82.56(7) No
    O6 K2 O5 6_656 7_575 157.82(8) No
    O5 K2 O5 . 7_575 95.49(11) No
    O6 K2 O1W 4_565 5_666 130.16(6) No
    O6 K2 O1W 6_656 5_666 130.16(6) No
    O5 K2 O1W . 5_666 67.59(7) No
    O5 K2 O1W 7_575 5_666 67.59(7) No
    O6 K2 O1 4_565 3_656 76.22(6) No
    O6 K2 O1 6_656 3_656 117.77(7) No
    O5 K2 O1 . 3_656 125.50(7) No
    O5 K2 O1 7_575 3_656 81.36(7) No
    O1W K2 O1 5_666 3_656 61.02(7) No
    O6 K2 O1 4_565 5_666 117.77(7) No
    O6 K2 O1 6_656 5_666 76.22(6) No
    O5 K2 O1 . 5_666 81.36(7) No
    O5 K2 O1 7_575 5_666 125.50(7) No
    O1W K2 O1 5_666 5_666 61.02(7) No
    O1 K2 O1 3_656 5_666 59.18(8) No
    O6 K2 H5 4_565 . 164.5(6) No
    O6 K2 H5 6_656 . 74.5(6) No
    O5 K2 H5 . . 17.5(6) No
    O5 K2 H5 7_575 . 108.9(6) No
    O1W K2 H5 5_666 . 65.1(6) No
    O1 K2 H5 3_656 . 115.0(6) No
    O1 K2 H5 5_666 . 64.6(7) No
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
    _geom_hbond_publ_flag
    O1W H1W O3 3_646 0.79(3) 2.00(3) 2.776(3) 169(4) yes
    O2W H2W O7 4_455 0.79(3) 2.16(3) 2.833(4) 144(3) yes
    O2 H2 O6 6_556 0.76(3) 1.75(3) 2.505(3) 172(4) yes
    O5 H5 O3 5_666 0.89(3) 1.64(3) 2.528(3) 176(3) yes
