#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006557
loop_
_publ_author_name
'Fawcett, J.'
'Kemmitt, R. D. W.'
'Russell, D. R.'
'Singh, K.'
_publ_section_title
;
 Diaquabis(dimethyl 3-oxopentanedioato-<i>O</i>^1^,<i>O</i>^3^)zinc(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1422
_journal_page_last               1424
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C7 H9 O5)2 (H2 O)2]'
_chemical_formula_moiety         '(C7H9O5)2 (H2O)2 Zn'
_chemical_formula_structural     Zn{CH3OC(O)CH2C(O)CHC(O)OCH3}2(H2O)2
_chemical_formula_sum            'C14 H22 O12 Zn'
_chemical_formula_weight         447.69
_chemical_name_systematic
; Author name:
bis(aqua)bis(1-methoxy-4-carbomethoxy-1,3-butanedionato-O,O')zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.939(2)
_cell_length_b                   20.110(6)
_cell_length_c                   10.003(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      6.4
_cell_volume                     981.7(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2473
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        'variation <1'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type
'semi-empirical on \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.4667P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1323
_reflns_number_total             1710
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    bm1165.cif
_[local]_cod_data_source_block   9509
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006557
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'
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
Zn 0.0307(3) 0.0394(3) 0.0209(2) 0.0054(3) 0.0025(2) -0.0032(2)
O1 0.101(2) 0.0413(14) 0.065(2) -0.012(2) 0.033(2) -0.0189(14)
O2 0.082(2) 0.047(2) 0.071(2) -0.0116(14) 0.037(2) -0.0034(13)
O3 0.0303(11) 0.0479(13) 0.0250(10) 0.0051(10) 0.0040(9) -0.0083(9)
O4 0.0384(12) 0.0408(12) 0.0252(11) 0.0055(10) -0.0001(9) -0.0025(9)
O5 0.0488(14) 0.0549(14) 0.0278(11) 0.0125(12) -0.0009(10) 0.0049(11)
O6 0.0304(12) 0.0467(13) 0.0361(11) -0.0003(10) 0.0060(9) -0.0043(10)
C1 0.162(6) 0.045(2) 0.113(4) -0.031(3) 0.048(4) -0.024(3)
C2 0.052(2) 0.040(2) 0.030(2) 0.004(2) 0.006(2) -0.0009(14)
C3 0.043(2) 0.044(2) 0.0281(15) -0.001(2) 0.0108(14) -0.0060(14)
C4 0.032(2) 0.035(2) 0.0268(14) -0.0061(14) 0.0111(12) -0.0034(13)
C5 0.038(2) 0.038(2) 0.0231(13) -0.0049(15) 0.0032(12) -0.0015(13)
C6 0.030(2) 0.039(2) 0.0249(15) -0.0035(14) 0.0008(12) 0.0057(13)
C7 0.053(2) 0.059(2) 0.046(2) 0.017(2) -0.002(2) 0.004(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Zn 0 0 0 0.0305(2) Uani d S 1 Zn
O1 0.1113(7) -0.20833(12) -0.4191(3) 0.0671(8) Uani d . 1 O
O2 -0.1124(6) -0.17403(13) -0.2557(3) 0.0643(8) Uani d . 1 O
O3 0.1932(4) -0.03891(11) -0.1458(2) 0.0345(5) Uani d . 1 O
O4 -0.2321(4) 0.05893(10) -0.1455(2) 0.0353(5) Uani d . 1 O
O5 -0.4742(5) 0.07375(12) -0.3510(2) 0.0445(6) Uani d . 1 O
O6 0.2876(4) 0.08217(11) 0.0426(2) 0.0377(5) Uani d . 1 O
H6A 0.4464(4) 0.09126(11) 0.0612(2) 0.045 Uiso d R 1 H
H6B 0.2292(4) 0.10806(11) 0.1065(2) 0.045 Uiso d R 1 H
C1 -0.0154(13) -0.2730(2) -0.4155(6) 0.104(2) Uani d . 1 C
H1A 0.0490(13) -0.3013(2) -0.4812(6) 0.125 Uiso d R 1 H
H1B 0.0314(13) -0.2922(2) -0.3271(6) 0.125 Uiso d R 1 H
H1C -0.2108(13) -0.2684(2) -0.4367(6) 0.125 Uiso d R 1 H
C2 0.0427(7) -0.1635(2) -0.3339(3) 0.0405(8) Uani d . 1 C
C3 0.1857(7) -0.0987(2) -0.3502(3) 0.0376(7) Uani d . 1 C
H3A 0.3789(7) -0.1036(2) -0.3205(3) 0.045 Uiso d R 1 H
H3B 0.1584(7) -0.0865(2) -0.4440(3) 0.045 Uiso d R 1 H
C4 0.0749(6) -0.0445(2) -0.2694(3) 0.0306(7) Uani d . 1 C
C5 -0.1453(6) -0.0087(2) -0.3312(3) 0.0331(7) Uani d . 1 C
H5 -0.2180(6) -0.0144(2) -0.4300(3) 0.040 Uiso d R 1 H
C6 -0.2773(6) 0.0421(2) -0.2661(3) 0.0316(7) Uani d . 1 C
C7 -0.6237(8) 0.1246(2) -0.2945(4) 0.0535(10) Uani d . 1 C
H7A -0.7572(8) 0.1432(2) -0.3644(4) 0.064 Uiso d R 1 H
H7B -0.7149(8) 0.1060(2) -0.2250(4) 0.064 Uiso d R 1 H
H7C -0.4999(8) 0.1588(2) -0.2565(4) 0.064 Uiso d R 1 H
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'
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'
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
O3 Zn O3 . 3 180.0 ?
O3 Zn O4 . 3 90.77(8) ?
O3 Zn O4 3 3 89.23(8) ?
O3 Zn O4 . . 89.23(8) y
O3 Zn O4 3 . 90.77(8) ?
O4 Zn O4 3 . 180.0 ?
O3 Zn O6 . . 93.95(8) y
O3 Zn O6 3 . 86.05(8) ?
O4 Zn O6 3 . 91.30(8) ?
O4 Zn O6 . . 88.70(8) y
O3 Zn O6 . 3 86.05(8) ?
O3 Zn O6 3 3 93.95(8) ?
O4 Zn O6 3 3 88.70(8) ?
O4 Zn O6 . 3 91.30(8) ?
O6 Zn O6 . 3 180.0 ?
C2 O1 C1 . . 116.4(3) ?
C4 O3 Zn . . 122.1(2) ?
C6 O4 Zn . . 121.5(2) ?
C6 O5 C7 . . 117.1(2) ?
Zn O6 O3 . 3_655 112.05(10) ?
Zn O6 O2 . 3 110.50(9) ?
O3 O6 O2 3_655 3 106.14(10) ?
O2 C2 O1 . . 123.7(3) ?
O2 C2 C3 . . 125.7(3) ?
O1 C2 C3 . . 110.6(3) ?
C2 C3 C4 . . 110.7(3) ?
O3 C4 C5 . . 126.7(3) ?
O3 C4 C3 . . 115.4(3) ?
C5 C4 C3 . . 117.8(3) ?
C4 C5 C6 . . 124.0(3) ?
O4 C6 O5 . . 119.2(3) ?
O4 C6 C5 . . 128.0(3) ?
O5 C6 C5 . . 112.8(2) ?
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
Zn O3 . 2.019(2) y
Zn O3 3 2.019(2) ?
Zn O4 3 2.079(2) ?
Zn O4 . 2.079(2) y
Zn O6 . 2.178(2) y
Zn O6 3 2.178(2) ?
O1 C2 . 1.320(4) y
O1 C1 . 1.446(5) y
O2 C2 . 1.196(4) y
O3 C4 . 1.289(3) y
O4 C6 . 1.240(3) y
O5 C6 . 1.349(4) y
O5 C7 . 1.428(4) y
O6 O2 3 3.045(4) y
O6 O3 3_655 2.754(3) y
C2 C3 . 1.502(5) ?
C3 C4 . 1.509(4) ?
C4 C5 . 1.370(4) ?
C5 C6 . 1.422(4) ?