##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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/  #
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#                                                                            #
# 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.                                        #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaquabis(5-bromo-2-hydroxybenzoato)bis(N-methylnicotinamide)zinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H28 Br2 N4 O10 Zn'
_chemical_formula_sum     'C28 H28 Br2 N4 O10 Zn'
_chemical_formula_iupac     '[Zn (C7 H4 Br O3)2 (C7 H8 N2 O)2 (H2 O)2]'
_chemical_formula_weight     805.73
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.1600(2)
_cell_length_b     10.1122(3)
_cell_length_c     10.4291(3)
_cell_angle_alpha     66.800(3)
_cell_angle_beta     74.334(2)
_cell_angle_gamma     80.743(2)
_cell_volume     760.15(4)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     19248
_cell_measurement_theta_min     2.9795
_cell_measurement_theta_max     29.6215
_cell_measurement_temperature     290(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.5651
_exptl_crystal_size_mid     0.3025
_exptl_crystal_size_min     0.2600
_exptl_crystal_density_diffrn     1.760
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     404
_exptl_absorpt_coefficient_mu     3.500
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details
;
[Clark & Reid (1995) in CrysAlis Pro (Oxford Diffraction,
2009)]
;
_exptl_absorpt_correction_T_min     0.289
_exptl_absorpt_correction_T_max     0.484
_exptl_special_details
;
;
_diffrn_ambient_temperature     290(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
                          'Oxford Diffraction Xcalibur Sapphire2 diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.3438
_diffrn_reflns_number     32240
_diffrn_reflns_av_R_equivalents     0.0240
_diffrn_reflns_av_sigmaI/netI     0.0138
_diffrn_reflns_theta_min     2.99
_diffrn_reflns_theta_max     26.50
_diffrn_reflns_theta_full     26.50
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_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     3153
_reflns_number_gt     2686
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0270
_refine_ls_R_factor_gt     0.0221
_refine_ls_wR_factor_gt     0.0636
_refine_ls_wR_factor_ref     0.0644
_refine_ls_goodness_of_fit_ref     1.146
_refine_ls_restrained_S_all     1.146
_refine_ls_number_reflns     3153
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0404P)²+0.0000P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.496
_refine_diff_density_min     -0.490
_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'
    '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'
    'Zn' 'Zn' 0.2839 1.4301
                         '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'
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Crystal Impact, 2007)'
_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
    Zn Zn1 0.5000 0.0000 0.0000 0.02312(9) Uani d S 1 . .
    O O1 0.67676(14) -0.02707(13) -0.17587(12) 0.0305(3) Uani d . 1 . .
    O O2 0.5864(2) 0.14251(15) -0.36177(15) 0.0493(4) Uani d . 1 . .
    O O3 0.6562(2) 0.11216(16) -0.60156(15) 0.0550(4) Uani d . 1 . .
    H H1O3 0.6075 0.1466 -0.5409 0.083 Uiso calc R 1 . .
    C C1 0.6699(2) 0.02704(19) -0.30545(19) 0.0299(4) Uani d . 1 . .
    C C2 0.7659(2) -0.05359(18) -0.40050(18) 0.0270(4) Uani d . 1 . .
    C C3 0.7497(2) -0.00760(19) -0.54230(19) 0.0348(4) Uani d . 1 . .
    C C4 0.8343(3) -0.0873(2) -0.6265(2) 0.0425(5) Uani d . 1 . .
    H H4 0.8233 -0.0574 -0.7204 0.051 Uiso calc R 1 . .
    C C5 0.9340(3) -0.2099(2) -0.5713(2) 0.0403(5) Uani d . 1 . .
    H H5 0.9899 -0.2629 -0.6276 0.048 Uiso calc R 1 . .
    C C6 0.9505(2) -0.25379(19) -0.43114(19) 0.0319(4) Uani d . 1 . .
    C C7 0.8667(2) -0.17721(18) -0.34631(18) 0.0295(4) Uani d . 1 . .
    H H7 0.8777 -0.2085 -0.2522 0.035 Uiso calc R 1 . .
    Br Br1 1.08861(3) -0.42202(2) -0.35493(2) 0.05222(9) Uani d . 1 . .
    N N1 0.66055(11) 0.14385(9) 0.01039(9) 0.0245(3) Uani d . 1 . .
    N N2 0.48397(11) 0.41145(9) 0.24800(9) 0.0384(4) Uani d . 1 . .
    H H1N2 0.4560 0.3237 0.2876 0.046 Uiso d R 1 . .
    C C8 0.82847(11) 0.13682(9) -0.04349(9) 0.0302(4) Uani d . 1 . .
    H H8 0.8741 0.0682 -0.0843 0.036 Uiso calc R 1 . .
    C C9 0.9368(2) 0.2262(2) -0.0414(2) 0.0373(4) Uani d . 1 . .
    H H9 1.0533 0.2178 -0.0794 0.045 Uiso calc R 1 . .
    C C10 0.8694(2) 0.32926(19) 0.0186(2) 0.0352(4) Uani d . 1 . .
    H H10 0.9399 0.3919 0.0205 0.042 Uiso calc R 1 . .
    C C11 0.6960(2) 0.33753(16) 0.07550(17) 0.0250(3) Uani d . 1 . .
    C C12 0.5966(2) 0.24263(16) 0.06900(17) 0.0241(3) Uani d . 1 . .
    H H12 0.4799 0.2479 0.1072 0.029 Uiso calc R 1 . .
    C C13 0.6211(2) 0.44766(17) 0.14122(19) 0.0282(4) Uani d . 1 . .
    C C14 0.39754(10) 0.50534(8) 0.32554(9) 0.0531(6) Uani d . 1 . .
    H H14C 0.2890 0.4692 0.3828 0.080 Uiso calc R 1 . .
    H H14A 0.3809 0.6011 0.2583 0.080 Uiso calc R 1 . .
    H H14B 0.4660 0.5074 0.3864 0.080 Uiso calc R 1 . .
    O O4 0.68500(13) 0.56491(9) 0.09551(11) 0.0373(3) Uani d . 1 . .
    O O5 0.63493(12) -0.17592(8) 0.13428(10) 0.0300(3) Uani d . 1 . .
    H H2O5 0.5760 -0.1834 0.2138 0.045 Uiso d R 1 . .
    H H1O5 0.6509 -0.2531 0.1229 0.045 Uiso d R 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
    Zn1 O1 2_655 2.0879(11) ?
    Zn1 O1 . 2.0879(11) ?
    Zn1 O5 . 2.1396(9) ?
    Zn1 O5 2_655 2.1396(9) ?
    Zn1 N1 2_655 2.1583(9) ?
    Zn1 N1 . 2.1583(9) ?
    O1 C1 . 1.256(2) ?
    O2 C1 . 1.262(2) ?
    O3 C3 . 1.341(2) ?
    O3 H1O3 . 0.8200 ?
    C1 C2 . 1.508(2) ?
    C2 C7 . 1.386(2) ?
    C2 C3 . 1.402(3) ?
    C3 C4 . 1.396(2) ?
    C4 C5 . 1.377(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.389(3) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.376(2) ?
    C6 Br1 . 1.8968(18) ?
    C7 H7 . 0.9300 ?
    N1 C8 . 1.3352(13) ?
    N1 C12 . 1.3359(17) ?
    N2 C13 . 1.328(2) ?
    N2 C14 . 1.4609(13) ?
    N2 H1N2 . 0.8578 ?
    C8 C9 . 1.372(2) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.387(2) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.382(2) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.384(2) ?
    C11 C13 . 1.497(2) ?
    C12 H12 . 0.9300 ?
    C13 O4 . 1.235(2) ?
    C14 H14C . 0.9600 ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    O5 H2O5 . 0.8196 ?
    O5 H1O5 . 0.8197 ?
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 O1 2_655 . 180.00(8) ?
    O1 Zn1 O5 2_655 . 92.30(4) ?
    O1 Zn1 O5 . . 87.70(4) ?
    O1 Zn1 O5 2_655 2_655 87.70(4) ?
    O1 Zn1 O5 . 2_655 92.30(4) ?
    O5 Zn1 O5 . 2_655 180.00(10) ?
    O1 Zn1 N1 2_655 2_655 91.23(4) ?
    O1 Zn1 N1 . 2_655 88.77(4) ?
    O5 Zn1 N1 . 2_655 91.78(3) ?
    O5 Zn1 N1 2_655 2_655 88.22(3) ?
    O1 Zn1 N1 2_655 . 88.77(4) ?
    O1 Zn1 N1 . . 91.23(4) ?
    O5 Zn1 N1 . . 88.22(4) ?
    O5 Zn1 N1 2_655 . 91.78(3) ?
    N1 Zn1 N1 2_655 . 180.00(4) ?
    C1 O1 Zn1 . . 128.42(11) ?
    C3 O3 H1O3 . . 109.5 ?
    O1 C1 O2 . . 125.03(16) ?
    O1 C1 C2 . . 117.54(15) ?
    O2 C1 C2 . . 117.42(16) ?
    C7 C2 C3 . . 119.42(15) ?
    C7 C2 C1 . . 119.96(15) ?
    C3 C2 C1 . . 120.57(16) ?
    O3 C3 C4 . . 118.17(17) ?
    O3 C3 C2 . . 122.26(16) ?
    C4 C3 C2 . . 119.57(17) ?
    C5 C4 C3 . . 120.41(18) ?
    C5 C4 H4 . . 119.8 ?
    C3 C4 H4 . . 119.8 ?
    C4 C5 C6 . . 119.57(17) ?
    C4 C5 H5 . . 120.2 ?
    C6 C5 H5 . . 120.2 ?
    C7 C6 C5 . . 120.74(17) ?
    C7 C6 Br1 . . 119.51(14) ?
    C5 C6 Br1 . . 119.74(14) ?
    C6 C7 C2 . . 120.28(16) ?
    C6 C7 H7 . . 119.9 ?
    C2 C7 H7 . . 119.9 ?
    C8 N1 C12 . . 117.96(11) ?
    C8 N1 Zn1 . . 120.28(7) ?
    C12 N1 Zn1 . . 121.77(9) ?
    C13 N2 C14 . . 122.98(11) ?
    C13 N2 H1N2 . . 120.1 ?
    C14 N2 H1N2 . . 115.5 ?
    N1 C8 C9 . . 122.98(11) ?
    N1 C8 H8 . . 118.5 ?
    C9 C8 H8 . . 118.5 ?
    C8 C9 C10 . . 118.76(15) ?
    C8 C9 H9 . . 120.6 ?
    C10 C9 H9 . . 120.6 ?
    C11 C10 C9 . . 118.99(16) ?
    C11 C10 H10 . . 120.5 ?
    C9 C10 H10 . . 120.5 ?
    C10 C11 C12 . . 118.22(15) ?
    C10 C11 C13 . . 119.77(15) ?
    C12 C11 C13 . . 122.01(15) ?
    N1 C12 C11 . . 123.07(14) ?
    N1 C12 H12 . . 118.5 ?
    C11 C12 H12 . . 118.5 ?
    O4 C13 N2 . . 123.41(16) ?
    O4 C13 C11 . . 120.51(15) ?
    N2 C13 C11 . . 116.08(15) ?
    N2 C14 H14C . . 109.5 ?
    N2 C14 H14A . . 109.5 ?
    H14C C14 H14A . . 109.5 ?
    N2 C14 H14B . . 109.5 ?
    H14C C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    Zn1 O5 H2O5 . . 100.9 ?
    Zn1 O5 H1O5 . . 119.2 ?
    H2O5 O5 H1O5 . . 111.8 ?
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
    O5 Zn1 O1 C1 . . . . 167.76(16) ?
    O5 Zn1 O1 C1 2_655 . . . -12.24(16) ?
    N1 Zn1 O1 C1 2_655 . . . 75.93(14) ?
    N1 Zn1 O1 C1 . . . . -104.07(14) ?
    Zn1 O1 C1 O2 . . . . 24.7(3) ?
    Zn1 O1 C1 C2 . . . . -153.98(11) ?
    O1 C1 C2 C7 . . . . -4.4(2) ?
    O2 C1 C2 C7 . . . . 176.77(16) ?
    O1 C1 C2 C3 . . . . 173.34(16) ?
    O2 C1 C2 C3 . . . . -5.5(3) ?
    C7 C2 C3 O3 . . . . -178.98(17) ?
    C1 C2 C3 O3 . . . . 3.3(3) ?
    C7 C2 C3 C4 . . . . 0.4(3) ?
    C1 C2 C3 C4 . . . . -177.40(16) ?
    O3 C3 C4 C5 . . . . 179.01(19) ?
    C2 C3 C4 C5 . . . . -0.4(3) ?
    C3 C4 C5 C6 . . . . -0.2(3) ?
    C4 C5 C6 C7 . . . . 0.8(3) ?
    C4 C5 C6 Br1 . . . . -179.66(15) ?
    C5 C6 C7 C2 . . . . -0.8(3) ?
    Br1 C6 C7 C2 . . . . 179.66(13) ?
    C3 C2 C7 C6 . . . . 0.2(3) ?
    C1 C2 C7 C6 . . . . 178.00(16) ?
    O1 Zn1 N1 C8 2_655 . . . 155.74(8) ?
    O1 Zn1 N1 C8 . . . . -24.26(8) ?
    O5 Zn1 N1 C8 . . . . 63.39(8) ?
    O5 Zn1 N1 C8 2_655 . . . -116.61(8) ?
    O1 Zn1 N1 C12 2_655 . . . -24.81(11) ?
    O1 Zn1 N1 C12 . . . . 155.19(11) ?
    O5 Zn1 N1 C12 . . . . -117.16(10) ?
    O5 Zn1 N1 C12 2_655 . . . 62.84(10) ?
    C12 N1 C8 C9 . . . . -0.15(17) ?
    Zn1 N1 C8 C9 . . . . 179.32(11) ?
    N1 C8 C9 C10 . . . . -0.4(2) ?
    C8 C9 C10 C11 . . . . 0.7(3) ?
    C9 C10 C11 C12 . . . . -0.5(3) ?
    C9 C10 C11 C13 . . . . 179.74(17) ?
    C8 N1 C12 C11 . . . . 0.3(2) ?
    Zn1 N1 C12 C11 . . . . -179.13(12) ?
    C10 C11 C12 N1 . . . . 0.0(2) ?
    C13 C11 C12 N1 . . . . 179.73(14) ?
    C14 N2 C13 O4 . . . . -2.0(2) ?
    C14 N2 C13 C11 . . . . 178.73(11) ?
    C10 C11 C13 O4 . . . . 31.6(2) ?
    C12 C11 C13 O4 . . . . -148.18(17) ?
    C10 C11 C13 N2 . . . . -149.10(16) ?
    C12 C11 C13 N2 . . . . 31.1(2) ?
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
    O3 H1O3 O2 . 0.82 1.81 2.540(2) 146.8
    N2 H1N2 O3 1_556 0.86 2.55 3.1109(19) 123.4
    O5 H2O5 O2 2_655 0.82 1.88 2.6694(18) 161.7
    O5 H1O5 O4 1_545 0.82 1.94 2.7568(13) 179.1
data_global
_journal_date_recd_electronic     2010-02-26
_journal_date_accepted     2010-03-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      4
_journal_page_first     m394
_journal_page_last     m395
_journal_paper_category     QM
_journal_coeditor_code     RZ2423
_publ_contact_author_name     'Bujdošová, Zuzana'
_publ_contact_author_address
;
Department of Inorganic Chemistry
     Institute of Chemistry
     P.J.Šafárik University,
     Moyzesova 11
     041 54 Košice
     Slovakia
;
_publ_contact_author_email     'zuzana.bujdosova@upjs.sk'
_publ_contact_author_fax     '+421 55 62 221 24'
_publ_contact_author_phone     '+421 55 234 2345'
_publ_section_title
;
Diaquabis(5-bromo-2-hydroxybenzoato)bis(N-methylnicotinamide)zinc(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bujdošová, Zuzana' .
;
Department of Inorganic Chemistry
Institute of Chemistry
P. J. Šafárik University,
Moyzesova 11
041 54 Košice
Slovakia
;
    'Kuchár, Juraj' .
;
Department of Inorganic Chemistry
Institute of Chemistry
P. J. Šafárik University,
Moyzesova 11
041 54 Košice
Slovakia
;
    'Györyová, Katarína' .
;
Department of Inorganic Chemistry
Institute of Chemistry
P. J. Šafárik University,
Moyzesova 11
041 54 Košice
Slovakia
;
