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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# 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.                                        #
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# 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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Ethylenediammonium tetrabromidomercurate(II) monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C2 H10 N2 2+, Br4 Hg 2-, H2 O'
_chemical_formula_sum     'C2 H12 Br4 Hg N2 O'
_chemical_formula_iupac     '(C2 H10 N2) [Hg Br4], H2 O'
_chemical_formula_weight     600.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/m'
_symmetry_space_group_name_HALL     '-P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
    '-x, -y, -z'
    'x, -y-1/2, z'
_cell_length_a     6.4976(6)
_cell_length_b     11.4160(10)
_cell_length_c     8.0161(8)
_cell_angle_alpha     90.00
_cell_angle_beta     103.380(10)
_cell_angle_gamma     90.00
_cell_volume     578.47(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1937
_cell_measurement_theta_min     2.60
_cell_measurement_theta_max     27.87
_cell_measurement_temperature     100(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.16
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     3.447
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     532
_exptl_absorpt_coefficient_mu     27.072
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_absorpt_correction_T_min     0.0518
_exptl_absorpt_correction_T_max     0.1966
_exptl_special_details
;
CrysAlis RED (Oxford Diffraction, 2009)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature     100(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
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using ω and φ
;
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2304
_diffrn_reflns_av_R_equivalents     0.0192
_diffrn_reflns_av_sigmaI/netI     0.0195
_diffrn_reflns_theta_min     2.61
_diffrn_reflns_theta_max     26.36
_diffrn_reflns_theta_full     26.36
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     9
_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 >
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     1240
_reflns_number_gt     1159
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0262
_refine_ls_R_factor_gt     0.0243
_refine_ls_wR_factor_gt     0.0612
_refine_ls_wR_factor_ref     0.0618
_refine_ls_goodness_of_fit_ref     1.114
_refine_ls_restrained_S_all     1.114
_refine_ls_number_reflns     1240
_refine_ls_number_parameters     55
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0387P)²+1.5899P] 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     0.049
_refine_ls_shift/su_mean     0.003
_refine_diff_density_max     2.003
_refine_diff_density_min     -1.604
_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
    '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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Hg' 'Hg' -2.3894 9.2266
                         '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'
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    N N1 0.8265(7) 0.0383(4) 0.2834(5) 0.0106(9) Uani d . 1 . .
    H H1A 0.8539 -0.0264 0.2258 0.013 Uiso calc R 1 . .
    H H1B 0.9046 0.0996 0.2595 0.013 Uiso calc R 1 . .
    H H1C 0.6866 0.0563 0.2501 0.013 Uiso calc R 1 . .
    C C1 0.8833(8) 0.0144(5) 0.4718(6) 0.0118(11) Uani d . 1 . .
    H H11 0.7985 -0.0521 0.4984 0.014 Uiso calc R 1 . .
    H H12 0.8511 0.0840 0.5349 0.014 Uiso calc R 1 . .
    Hg Hg1 0.55745(4) 0.2500 0.75798(4) 0.01179(11) Uani d S 1 . .
    Br Br1 0.69952(8) 0.04665(4) 0.85916(6) 0.01038(14) Uani d . 1 . .
    Br Br2 0.50796(11) 0.2500 0.41588(9) 0.01061(17) Uani d S 1 . .
    Br Br3 0.15662(11) 0.2500 0.79637(10) 0.01234(17) Uani d S 1 . .
    O O1 0.0198(8) 0.2500 0.1966(7) 0.0125(11) Uani d SD 1 . .
    H H1O 0.032(9) 0.1920(13) 0.127(5) 0.015 Uiso d D 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
    N1 0.017(2) 0.006(2) 0.008(2) 0.0032(17) 0.0007(18) 0.0019(17)
    C1 0.018(3) 0.011(2) 0.007(2) 0.005(2) 0.005(2) 0.001(2)
    Hg1 0.01411(17) 0.00870(16) 0.01290(17) 0.000 0.00384(11) 0.000
    Br1 0.0130(3) 0.0098(3) 0.0085(2) 0.00092(19) 0.00280(19) 0.00217(19)
    Br2 0.0128(3) 0.0093(3) 0.0090(3) 0.000 0.0010(3) 0.000
    Br3 0.0134(4) 0.0072(3) 0.0185(4) 0.000 0.0079(3) 0.000
    O1 0.015(3) 0.010(3) 0.014(3) 0.000 0.005(2) 0.000
_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
    N1 C1 . 1.495(6) ?
    N1 H1A . 0.9100 ?
    N1 H1B . 0.9100 ?
    N1 H1C . 0.9100 ?
    C1 C1 3_756 1.515(10) ?
    C1 H11 . 0.9900 ?
    C1 H12 . 0.9900 ?
    Hg1 Br1 4_565 2.5597(6) ?
    Hg1 Br1 . 2.5597(6) ?
    Hg1 Br2 . 2.6862(8) ?
    Hg1 Br3 . 2.6923(8) ?
    O1 H1O . 0.881(19) ?
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
    C1 N1 H1A . . 109.5 ?
    C1 N1 H1B . . 109.5 ?
    H1A N1 H1B . . 109.5 ?
    C1 N1 H1C . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    H1B N1 H1C . . 109.5 ?
    N1 C1 C1 . 3_756 109.7(5) ?
    N1 C1 H11 . . 109.7 ?
    C1 C1 H11 3_756 . 109.7 ?
    N1 C1 H12 . . 109.7 ?
    C1 C1 H12 3_756 . 109.7 ?
    H11 C1 H12 . . 108.2 ?
    Br1 Hg1 Br1 4_565 . 130.16(3) ?
    Br1 Hg1 Br2 4_565 . 105.823(15) ?
    Br1 Hg1 Br2 . . 105.823(15) ?
    Br1 Hg1 Br3 4_565 . 104.551(15) ?
    Br1 Hg1 Br3 . . 104.551(15) ?
    Br2 Hg1 Br3 . . 103.08(3) ?
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
    N1 H1A Br3 3_656 0.91 2.56 3.359(5) 147.1
    N1 H1A Br1 3_756 0.91 3.14 3.655(5) 118.0
    N1 H1B O1 1_655 0.91 1.98 2.882(5) 168.5
    N1 H1C Br1 3_656 0.91 2.72 3.482(4) 141.3
    N1 H1C Br2 . 0.91 2.95 3.503(5) 120.5
    O1 H1O Br3 1_554 0.881(19) 3.02(3) 3.521(6) 118(2)
data_global
_journal_date_recd_electronic     2009-07-14
_journal_date_accepted     2009-07-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      8
_journal_page_first     m946
_journal_page_last     m946
_journal_paper_category     QM
_journal_coeditor_code     BT5004
_publ_contact_author_name     'Prof. B. Thimme Gowda'
_publ_contact_author_address
;
  Department of Chemistry
  Mangalore University
  Mangalagangotri-574 199
  Mangalore, INDIA
;
_publ_contact_author_email     gowdabt@yahoo.com
_publ_contact_author_fax     '91 824 2287367'
_publ_contact_author_phone     '91 824 2287262'
_publ_section_title
;
Ethylenediammonium tetrabromidomercurate(II) monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'B. Thimme Gowda'
; Department of Chemistry
  Mangalore University
  Mangalagangotri 574 199
  Mangalore, India
;
    'Sabine Foro'
; Institute of Materials Science
  Darmstadt University of Technology
  Petersenstrasse 23
  D-64287 Darmstadt, Germany
;
    'Hiromitsu Terao '
; Faculty of Integrated Arts and Sciences
  Tokushima University
  Minamijosanjima-cho
  Tokushima 770-8502, Japan
;
    'Hartmut Fuess'
; Institute of Materials Science
  Darmstadt University of Technology
  Petersenstrasse 23
  D-64287 Darmstadt, Germany
;
