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###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
poly[dizinc(II)-μ-ethylenediamine-di-μ-(hydrogen phosphito)]
;
_chemical_name_common
;
ethylenediamine zinc hydrogen phosphite
;
_chemical_formula_moiety     'C2 H8 N2, 2Zn H P O3'
_chemical_formula_sum     'C2 H10 N2 O6 P2 Zn2'
_chemical_formula_iupac     '[Zn2 (H P O3)2 (C2 H8 N2)]'
_chemical_formula_weight     350.80
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.3609(4)
_cell_length_b     7.9369(4)
_cell_length_c     15.8259(7)
_cell_angle_alpha     90.00
_cell_angle_beta     104.6890(10)
_cell_angle_gamma     90.00
_cell_volume     1015.88(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5099
_cell_measurement_theta_min     2.52
_cell_measurement_theta_max     27.40
_cell_measurement_temperature     293(2)
_exptl_crystal_description     slab
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     2.294
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     696
_exptl_absorpt_coefficient_mu     5.041
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1999)'
_exptl_absorpt_correction_T_min     0.287
_exptl_absorpt_correction_T_max     0.607
_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 SMART 1000 CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7093
_diffrn_reflns_av_R_equivalents     0.0305
_diffrn_reflns_av_sigmaI/netI     0.0257
_diffrn_reflns_theta_min     2.52
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     2309
_reflns_number_gt     2075
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0682
_refine_ls_R_factor_gt     0.0641
_refine_ls_wR_factor_gt     0.1697
_refine_ls_wR_factor_ref     0.1709
_refine_ls_goodness_of_fit_ref     1.280
_refine_ls_restrained_S_all     1.280
_refine_ls_number_reflns     2309
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0155P)²+26.0795P] 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     1.229
_refine_diff_density_min     -1.009
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0028(5)
_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
    'C' 'C' 0.0033 0.0016
                         '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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         '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, 1997)'
_computing_structure_refinement     'SHELXL97'
_computing_molecular_graphics
                     'ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 2003)'
_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
    Zn1 0.11474(14) 0.38756(15) 0.83143(7) 0.0235(3) Uani d . 1 . . Zn
    Zn2 0.38904(14) 0.68996(14) 0.68286(7) 0.0230(3) Uani d . 1 . . Zn
    P1 0.0169(3) 0.5316(3) 0.63692(16) 0.0213(5) Uani d . 1 . . P
    H1 -0.0418 0.4539 0.5617 0.026 Uiso calc R 1 . . H
    P2 0.4857(3) 0.5427(3) 0.87062(16) 0.0220(5) Uani d . 1 . . P
    H2 0.5634 0.6090 0.9464 0.026 Uiso calc R 1 . . H
    O1 0.3405(9) 0.4468(13) 0.8874(6) 0.045(2) Uani d . 1 . . O
    O2 0.1208(9) 0.1473(9) 0.8516(6) 0.0372(19) Uani d . 1 . . O
    O3 0.0580(11) 0.3934(11) 0.7053(5) 0.0409(19) Uani d . 1 . . O
    O4 0.3895(10) 0.9280(10) 0.6555(5) 0.0359(18) Uani d . 1 . . O
    O5 0.1630(9) 0.6304(12) 0.6262(6) 0.043(2) Uani d . 1 . . O
    O6 0.4385(11) 0.6892(10) 0.8084(5) 0.0370(18) Uani d . 1 . . O
    N1 -0.0377(10) 0.5380(10) 0.8779(5) 0.0222(16) Uani d . 1 . . N
    H1A -0.0448 0.6370 0.8494 0.027 Uiso calc R 1 . . H
    H1B -0.1390 0.4912 0.8632 0.027 Uiso calc R 1 . . H
    C1 0.0031(14) 0.5758(13) 0.9738(6) 0.029(2) Uani d . 1 . . C
    H1C 0.1130 0.6244 0.9916 0.034 Uiso calc R 1 . . H
    H1D -0.0746 0.6583 0.9850 0.034 Uiso calc R 1 . . H
    N2 0.5245(10) 0.5470(11) 0.6212(5) 0.0238(17) Uani d . 1 . . N
    H2A 0.6267 0.5907 0.6302 0.029 Uiso calc R 1 . . H
    H2B 0.5338 0.4421 0.6435 0.029 Uiso calc R 1 . . H
    C2 0.4463(12) 0.5392(15) 0.5258(6) 0.031(2) Uani d . 1 . . C
    H2C 0.4180 0.6526 0.5044 0.037 Uiso calc R 1 . . H
    H2D 0.3444 0.4753 0.5163 0.037 Uiso calc R 1 . . H
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
    Zn1 0.0245(6) 0.0229(6) 0.0247(6) 0.0007(5) 0.0091(4) 0.0014(4)
    Zn2 0.0252(6) 0.0221(6) 0.0235(6) 0.0007(4) 0.0094(4) 0.0005(4)
    P1 0.0228(11) 0.0203(12) 0.0212(11) -0.0004(10) 0.0063(9) -0.0021(9)
    P2 0.0232(12) 0.0227(12) 0.0202(11) -0.0003(10) 0.0057(9) -0.0020(9)
    O1 0.027(4) 0.064(6) 0.044(5) -0.007(4) 0.010(3) 0.016(4)
    O2 0.028(4) 0.021(4) 0.068(6) 0.001(3) 0.021(4) 0.008(4)
    O3 0.062(5) 0.033(4) 0.029(4) 0.002(4) 0.014(4) -0.005(3)
    O4 0.034(4) 0.030(4) 0.048(5) -0.002(3) 0.017(3) -0.002(4)
    O5 0.025(4) 0.049(5) 0.055(5) -0.004(4) 0.010(4) 0.011(4)
    O6 0.062(5) 0.025(4) 0.024(4) 0.007(4) 0.012(4) -0.003(3)
    N1 0.029(4) 0.018(4) 0.021(4) 0.000(3) 0.007(3) 0.005(3)
    C1 0.042(6) 0.023(5) 0.024(5) -0.003(4) 0.013(4) -0.002(4)
    N2 0.023(4) 0.023(4) 0.027(4) -0.001(3) 0.007(3) -0.005(3)
    C2 0.026(5) 0.042(6) 0.023(5) 0.007(5) 0.004(4) 0.000(4)
_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
    Zn1 O1 . 1.929(8) y
    Zn1 O3 . 1.932(8) y
    Zn1 O2 . 1.932(8) y
    Zn1 N1 . 2.016(8) y
    Zn2 O6 . 1.923(7) y
    Zn2 O5 . 1.934(8) y
    Zn2 O4 . 1.938(8) y
    Zn2 N2 . 2.021(8) y
    P1 O5 . 1.497(8) y
    P1 O3 . 1.518(9) y
    P1 O2 2_556 1.519(7) y
    P1 H1 . 1.3200 ?
    P2 O6 . 1.511(8) y
    P2 O1 . 1.513(8) y
    P2 O4 2_646 1.519(8) y
    P2 H2 . 1.3200 ?
    O2 P1 2_546 1.519(7) ?
    O4 P2 2_656 1.519(8) ?
    N1 C1 . 1.499(12) ?
    N1 H1A . 0.9000 ?
    N1 H1B . 0.9000 ?
    C1 C1 3_567 1.469(19) ?
    C1 H1C . 0.9700 ?
    C1 H1D . 0.9700 ?
    N2 C2 . 1.486(12) ?
    N2 H2A . 0.9000 ?
    N2 H2B . 0.9000 ?
    C2 C2 3_666 1.494(19) ?
    C2 H2C . 0.9700 ?
    C2 H2D . 0.9700 ?
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 Zn1 O3 . . 115.1(4) ?
    O1 Zn1 O2 . . 100.5(4) ?
    O3 Zn1 O2 . . 100.6(4) ?
    O1 Zn1 N1 . . 108.9(4) ?
    O3 Zn1 N1 . . 110.5(3) ?
    O2 Zn1 N1 . . 121.1(3) ?
    O6 Zn2 O5 . . 114.0(4) ?
    O6 Zn2 O4 . . 102.8(3) ?
    O5 Zn2 O4 . . 101.1(4) ?
    O6 Zn2 N2 . . 119.8(3) ?
    O5 Zn2 N2 . . 103.9(4) ?
    O4 Zn2 N2 . . 114.0(3) ?
    O5 P1 O3 . . 114.6(5) ?
    O5 P1 O2 . 2_556 111.2(5) ?
    O3 P1 O2 . 2_556 113.1(5) ?
    O5 P1 H1 . . 105.7 ?
    O3 P1 H1 . . 105.7 ?
    O2 P1 H1 2_556 . 105.7 ?
    O6 P2 O1 . . 114.4(5) ?
    O6 P2 O4 . 2_646 111.6(5) ?
    O1 P2 O4 . 2_646 112.5(5) ?
    O6 P2 H2 . . 105.8 ?
    O1 P2 H2 . . 105.8 ?
    O4 P2 H2 2_646 . 105.8 ?
    P2 O1 Zn1 . . 141.0(5) y
    P1 O2 Zn1 2_546 . 128.8(5) y
    P1 O3 Zn1 . . 134.9(5) y
    P2 O4 Zn2 2_656 . 133.3(5) y
    P1 O5 Zn2 . . 143.6(6) y
    P2 O6 Zn2 . . 128.9(5) y
    C1 N1 Zn1 . . 119.0(6) ?
    C1 N1 H1A . . 107.6 ?
    Zn1 N1 H1A . . 107.6 ?
    C1 N1 H1B . . 107.6 ?
    Zn1 N1 H1B . . 107.6 ?
    H1A N1 H1B . . 107.0 ?
    C1 C1 N1 3_567 . 112.1(10) ?
    C1 C1 H1C 3_567 . 109.2 ?
    N1 C1 H1C . . 109.2 ?
    C1 C1 H1D 3_567 . 109.2 ?
    N1 C1 H1D . . 109.2 ?
    H1C C1 H1D . . 107.9 ?
    C2 N2 Zn2 . . 111.0(6) ?
    C2 N2 H2A . . 109.4 ?
    Zn2 N2 H2A . . 109.4 ?
    C2 N2 H2B . . 109.4 ?
    Zn2 N2 H2B . . 109.4 ?
    H2A N2 H2B . . 108.0 ?
    N2 C2 C2 . 3_666 113.7(10) ?
    N2 C2 H2C . . 108.8 ?
    C2 C2 H2C 3_666 . 108.8 ?
    N2 C2 H2D . . 108.8 ?
    C2 C2 H2D 3_666 . 108.8 ?
    H2C C2 H2D . . 107.7 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O6 P2 O1 Zn1 . . . . 29.8(12) ?
    O4 P2 O1 Zn1 2_646 . . . -98.9(10) ?
    O3 Zn1 O1 P2 . . . . 22.6(12) ?
    O2 Zn1 O1 P2 . . . . 129.7(10) ?
    N1 Zn1 O1 P2 . . . . -102.1(10) ?
    O1 Zn1 O2 P1 . . . 2_546 149.6(7) ?
    O3 Zn1 O2 P1 . . . 2_546 -92.1(7) ?
    N1 Zn1 O2 P1 . . . 2_546 29.9(9) ?
    O5 P1 O3 Zn1 . . . . 75.9(9) ?
    O2 P1 O3 Zn1 2_556 . . . -53.1(9) ?
    O1 Zn1 O3 P1 . . . . -78.3(9) ?
    O2 Zn1 O3 P1 . . . . 174.6(8) ?
    N1 Zn1 O3 P1 . . . . 45.5(9) ?
    O6 Zn2 O4 P2 . . . 2_656 102.1(7) ?
    O5 Zn2 O4 P2 . . . 2_656 -139.9(7) ?
    N2 Zn2 O4 P2 . . . 2_656 -29.1(8) ?
    O3 P1 O5 Zn2 . . . . -20.1(12) ?
    O2 P1 O5 Zn2 2_556 . . . 109.7(10) ?
    O6 Zn2 O5 P1 . . . . -28.0(11) ?
    O4 Zn2 O5 P1 . . . . -137.5(10) ?
    N2 Zn2 O5 P1 . . . . 104.1(10) ?
    O1 P2 O6 Zn2 . . . . -86.1(8) ?
    O4 P2 O6 Zn2 2_646 . . . 43.2(8) ?
    O5 Zn2 O6 P2 . . . . 83.7(8) ?
    O4 Zn2 O6 P2 . . . . -167.9(7) ?
    N2 Zn2 O6 P2 . . . . -40.3(8) ?
    O1 Zn1 N1 C1 . . . . -41.9(7) ?
    O3 Zn1 N1 C1 . . . . -169.3(7) ?
    O2 Zn1 N1 C1 . . . . 73.7(8) ?
    Zn1 N1 C1 C1 . . . 3_567 -64.8(13) y
    O6 Zn2 N2 C2 . . . . 168.8(7) ?
    O5 Zn2 N2 C2 . . . . 40.1(8) ?
    O4 Zn2 N2 C2 . . . . -69.0(8) ?
    Zn2 N2 C2 C2 . . . 3_666 170.1(11) y
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
    N1 H1A O3 2_556 0.90 2.20 3.099(11) 173 y
    N1 H1B O4 2_546 0.90 2.10 2.984(11) 167 y
    N2 H2A O2 2_656 0.90 2.11 2.995(11) 170 y
    N2 H2B O6 2_646 0.90 2.14 3.038(12) 177 y
data_global
_journal_date_recd_electronic     2004-09-28
_journal_date_accepted     2004-10-25
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2004
_journal_volume     60
_journal_issue     12
_journal_page_first     m637
_journal_page_last     m639
_journal_paper_category     FM
_publ_contact_author_name     'William T. A. Harrison'
_publ_contact_author_address
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen  AB24 3UE
Scotland
;
_publ_contact_author_email     w.harrison@abdn.ac.uk
_publ_contact_author_fax     ' 44 1224 272921 '
_publ_contact_author_phone     ' 44 1224 272897 '
_publ_section_title
;
β-[H₂N(CH₂)₂NH₂]~0.5~.ZnHPO₃, a second modification of
ethylenediamine zinc hydrogen phosphite
;
loop_
    _publ_author_name
    _publ_author_address
    'Gordon, Laura E.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland
;
    'Harrison, William T. A.'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Aberdeen AB24 3UE
Scotland
;
