#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003731
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1549
_journal_page_last     1552
_publ_section_title
;
Tetraaqua(3,4-toluenediamine-N,N,N',N'-tetraacetato)dizinc(II)--water (1/2)
;
_chemical_formula_sum     'C15 H26 N2 O14 Zn2'
_chemical_formula_weight     589.14
_symmetry_cell_setting     monoclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M     'P 21/n'
_cell_length_a     8.140(2)
_cell_length_b     9.672(3)
_cell_length_c     27.079(4)
_cell_angle_alpha     90
_cell_angle_beta     94.26(2)
_cell_angle_gamma     90
_cell_volume     2126(1)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.84
_exptl_crystal_density_meas     1.82
_exptl_crystal_density_method     '?'
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71069
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     30
_exptl_absorpt_coefficient_mu     2.385
_cell_measurement_temperature     293
_exptl_crystal_description     'prismatic'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.08
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'colourless'
_chemical_compound_source     ?
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\w-2\q scans, \D2\q = 0.8+0.35tan\q'
_exptl_absorpt_correction_type     'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min     0.761
_exptl_absorpt_correction_T_max     0.855
_diffrn_reflns_number     7130
_reflns_number_total     6589
_reflns_number_observed     3576
_reflns_observed_criterion     I>=3\s(I)
_diffrn_reflns_av_R_equivalents     0.0868
_diffrn_reflns_theta_max     30
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -38
_diffrn_reflns_limit_l_max     38
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     5
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.0526
_refine_ls_wR_factor_obs     0.0571
_refine_ls_goodness_of_fit_obs     1.31
_refine_ls_number_reflns     3576
_refine_ls_number_parameters     323
_refine_ls_hydrogen_treatment     'noref'
_refine_ls_weighting_scheme     '1/[\s^2^(F~o~)+0.0218(F~o~)^2^]'
_refine_ls_shift/esd_max     0.001
_refine_diff_density_max     0.98
_refine_diff_density_min     -0.79
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Zn1 0.6457(1) 0.0849(1) 0.3647(1) 1.8(1)
    C1 0.3784(8) 0.3520(6) 0.5143(3) 3.0(2)
    C2 0.5194(8) 0.3088(6) 0.5404(2) 3.0(1)
    C3 0.6350(7) 0.2322(6) 0.5177(2) 2.8(1)
    C4 0.6090(6) 0.1968(5) 0.4677(2) 2.1(1)
    C5 0.4620(6) 0.2376(5) 0.4409(2) 1.9(1)
    C6 0.3481(7) 0.3170(6) 0.4647(2) 2.5(1)
    C7 0.2565(9) 0.4405(7) 0.5402(3) 4.0(2)
    N8 0.7339(5) 0.1253(5) 0.4417(2) 1.9(1)
    N9 0.4293(5) 0.1922(4) 0.3900(2) 1.8(1)
    C10 0.7706(7) -0.0138(5) 0.4603(2) 2.2(1)
    C11 0.8606(7) -0.0937(5) 0.4215(2) 2.3(1)
    O12 0.9675(5) -0.1767(5) 0.4362(2) 3.2(1)
    O13 0.8147(5) -0.0682(4) 0.3762(1) 2.3(1)
    C14 0.8864(6) 0.2082(6) 0.4409(2) 2.2(1)
    C15 0.8996(7) 0.2881(6) 0.3935(2) 2.2(1)
    O16 1.0045(5) 0.3817(5) 0.3939(2) 3.5(1)
    O17 0.8112(5) 0.2503(5) 0.3553(2) 3.0(1)
    C18 0.2882(7) 0.0966(6) 0.3845(2) 2.5(1)
    C19 0.3201(6) -0.0338(5) 0.3554(2) 2.0(1)
    O20 0.1930(5) -0.0914(4) 0.3352(2) 2.5(1)
    O21 0.4655(5) -0.0760(4) 0.3550(2) 2.7(1)
    C22 0.4092(7) 0.3061(6) 0.3535(2) 2.4(1)
    C23 0.4363(6) 0.2517(5) 0.3023(2) 2.0(1)
    O24 0.3527(5) 0.3029(4) 0.2657(1) 2.5(1)
    O25 0.5432(5) 0.1596(4) 0.2985(1) 2.4(1)
    Zn2 0.1513(1) -0.2911(1) 0.3051(1) 2.1(1)
    O1W 0.1330(5) -0.3579(4) 0.3785(2) 2.7(1)
    O2W -0.1064(5) -0.2567(5) 0.3059(2) 2.8(1)
    O3W 0.1247(5) -0.4927(4) 0.2813(2) 3.0(1)
    O4W 0.4076(5) -0.3239(5) 0.3074(2) 3.0(1)
    O5W 0.6984(6) 0.9035(5) 0.2337(2) 3.7(1)
    O6W 0.9596(6) 0.0871(5) 0.2785(2) 4.0(1)
    H1 0.54000(80) 0.33483(70) 0.57912(20) ?
    H2 0.74689(78) 0.19963(64) 0.53865(24) ?
    H3 0.23620(69) 0.35122(56) 0.44445(24) ?
    H4 0.15293(91) 0.46533(73) 0.51445(33) ?
    H5 0.31617(91) 0.53475(73) 0.55319(33) ?
    H6 0.21393(91) 0.38422(73) 0.57120(33) ?
    H7 0.84797(67) -0.00776(56) 0.49438(22) ?
    H8 0.65729(67) -0.06633(56) 0.46695(22) ?
    H9 0.88982(64) 0.28086(58) 0.47123(22) ?
    H10 0.99057(64) 0.13919(58) 0.44575(22) ?
    H11 0.25641(68) 0.06668(61) 0.42101(23) ?
    H12 0.18574(68) 0.15071(61) 0.36565(23) ?
    H13 0.28622(72) 0.34791(59) 0.35349(22) ?
    H14 0.49798(72) 0.38636(59) 0.36305(22) ?