#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015658.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_2015658
loop_
_publ_author_name
'Guo, Ming-Lin'
'Zhao, Yong-Nan'
_publ_section_title
;
 Poly[aqua-μ₃-2,2-dimethylmalonato-zinc(II)]
;
_journal_coeditor_code           SK3044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m563
_journal_page_last               m565
_journal_paper_doi               10.1107/S0108270106041692
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C5 H6 O4) (H2 O1)]'
_chemical_formula_moiety         'C5 H8 O5 Zn'
_chemical_formula_sum            'C5 H8 O5 Zn'
_chemical_formula_weight         213.48
_chemical_name_systematic
;
Poly[aqua-μ₃-2,2-dimethylmalonato-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.532(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7030(15)
_cell_length_b                   8.5986(15)
_cell_length_c                   9.4773(16)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.40
_cell_volume                     692.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3431
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                1095
_reflns_number_total             1226
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015658
_cod_database_fobs_code          2015658
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_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
Zn Zn1 0.36802(3) 1.15706(3) 0.14054(3) 0.01770(12) Uani d . 1
O O1 0.4384(2) 0.94483(19) 0.23933(18) 0.0242(4) Uani d . 1
O O2 0.41908(19) 0.73675(17) 0.36938(17) 0.0215(4) Uani d . 1
O O3 0.2773(2) 1.20331(19) 0.31001(17) 0.0240(4) Uani d . 1
O O4 0.2543(2) 1.15105(17) 0.53252(18) 0.0225(4) Uani d . 1
C C1 0.3724(3) 0.8702(3) 0.3221(2) 0.0161(5) Uani d . 1
C C2 0.2260(3) 0.9367(2) 0.3679(2) 0.0174(5) Uani d . 1
C C3 0.2563(3) 1.1090(3) 0.4073(2) 0.0163(5) Uani d . 1
C C4 0.0842(3) 0.9267(3) 0.2373(3) 0.0295(6) Uani d . 1
H H4A 0.0620 0.8197 0.2123 0.044 Uiso calc R 1
H H4B 0.1092 0.9805 0.1563 0.044 Uiso calc R 1
H H4C -0.0063 0.9739 0.2622 0.044 Uiso calc R 1
C C5 0.1885(4) 0.8473(3) 0.4951(3) 0.0307(7) Uani d . 1
H H5A 0.2777 0.8508 0.5750 0.046 Uiso calc R 1
H H5B 0.1649 0.7411 0.4674 0.046 Uiso calc R 1
H H5C 0.0993 0.8937 0.5230 0.046 Uiso calc R 1
O O5 0.2936(2) 1.03312(19) -0.04362(17) 0.0245(4) Uani d . 1
H H5D 0.3321 0.9459 -0.0605 0.029 Uiso d R 1
H H5E 0.2885 1.1026 -0.1080 0.029 Uiso d R 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
Zn1 0.02421(19) 0.01388(18) 0.01636(18) -0.00081(10) 0.00736(12) 0.00131(10)
O1 0.0276(10) 0.0201(9) 0.0282(9) 0.0061(7) 0.0133(8) 0.0078(7)
O2 0.0248(9) 0.0132(8) 0.0283(9) 0.0052(7) 0.0098(8) 0.0047(7)
O3 0.0442(11) 0.0134(8) 0.0183(8) 0.0001(8) 0.0157(8) 0.0009(7)
O4 0.0347(11) 0.0175(9) 0.0168(9) -0.0053(7) 0.0086(8) -0.0031(6)
C1 0.0170(12) 0.0150(11) 0.0150(11) -0.0008(9) 0.0007(10) -0.0028(9)
C2 0.0196(12) 0.0129(11) 0.0209(12) 0.0003(9) 0.0070(10) 0.0003(9)
C3 0.0186(12) 0.0141(11) 0.0172(12) 0.0012(9) 0.0059(10) 0.0000(9)
C4 0.0210(14) 0.0328(15) 0.0337(15) -0.0019(11) 0.0038(12) -0.0123(12)
C5 0.0462(18) 0.0152(13) 0.0390(17) 0.0024(11) 0.0276(15) 0.0036(11)
O5 0.0388(11) 0.0128(8) 0.0218(9) 0.0021(7) 0.0059(8) 0.0003(7)
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 Zn1 O2 . 2_655 120.48(7) yes
O3 Zn1 O5 . . 134.07(8) yes
O2 Zn1 O5 2_655 . 105.44(7) yes
O3 Zn1 O1 . . 86.63(7) yes
O2 Zn1 O1 2_655 . 97.86(7) yes
O2 Zn1 O4 2_655 4_585 92.98(7) yes
O3 Zn1 O4 . 4_585 90.52(7) yes
O5 Zn1 O4 . 4_585 87.95(7) yes
O5 Zn1 O1 . . 86.23(7) yes
O4 Zn1 O1 4_585 . 168.74(7) yes
C1 O1 Zn1 . . 127.18(15) ?
C1 O2 Zn1 . 2_645 121.59(15) ?
C3 O3 Zn1 . . 127.36(15) ?
C3 O4 Zn1 . 4_586 126.67(15) ?
O1 C1 O2 . . 122.3(2) yes
O1 C1 C2 . . 120.5(2) ?
O2 C1 C2 . . 117.2(2) ?
C5 C2 C3 . . 110.45(19) ?
C5 C2 C1 . . 111.6(2) ?
C3 C2 C1 . . 108.48(18) ?
C5 C2 C4 . . 109.6(2) ?
C3 C2 C4 . . 108.22(19) ?
C1 C2 C4 . . 108.50(19) ?
O4 C3 O3 . . 122.8(2) yes
O4 C3 C2 . . 118.3(2) ?
O3 C3 C2 . . 118.88(19) ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
Zn1 O5 H5D . . 124.0 ?
Zn1 O5 H5E . . 101.9 ?
H5D O5 H5E . . 116.6 ?
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 O3 . 1.9776(16) yes
Zn1 O2 2_655 1.9967(17) yes
Zn1 O5 . 2.0276(16) yes
Zn1 O4 4_585 2.0761(16) yes
Zn1 O1 . 2.0815(16) yes
O1 C1 . 1.246(3) yes
O2 C1 . 1.266(3) yes
O3 C3 . 1.271(3) yes
O4 C3 . 1.244(3) yes
C1 C2 . 1.543(3) ?
C2 C5 . 1.523(3) ?
C2 C3 . 1.537(3) ?
C2 C4 . 1.549(3) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
O5 H5D . 0.8503 ?
O5 H5E . 0.8481 ?
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
O5 H5E O3 4_585 0.85 1.83 2.645(2) 159
O5 H5D O2 4_575 0.85 1.92 2.765(2) 170
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
O3 Zn1 O1 C1 . 29.59(19)
O2 Zn1 O1 C1 2_655 149.91(19)
O5 Zn1 O1 C1 . -105.0(2)
O4 Zn1 O1 C1 4_585 -46.0(4)
O2 Zn1 O3 C3 2_655 -109.3(2)
O5 Zn1 O3 C3 . 69.3(2)
O4 Zn1 O3 C3 4_585 156.9(2)
O1 Zn1 O3 C3 . -12.2(2)
Zn1 O1 C1 O2 . 175.34(15)
Zn1 O1 C1 C2 . -3.1(3)
Zn1 O2 C1 O1 2_645 16.3(3)
Zn1 O2 C1 C2 2_645 -165.24(15)
O1 C1 C2 C5 . -166.3(2)
O2 C1 C2 C5 . 15.2(3)
O1 C1 C2 C3 . -44.4(3)
O2 C1 C2 C3 . 137.1(2)
O1 C1 C2 C4 . 72.9(3)
O2 C1 C2 C4 . -105.6(2)
Zn1 O4 C3 O3 4_586 -27.1(3)
Zn1 O4 C3 C2 4_586 155.24(16)
Zn1 O3 C3 O4 . 152.96(19)
Zn1 O3 C3 C2 . -29.4(3)
C5 C2 C3 O4 . 3.2(3)
C1 C2 C3 O4 . -119.4(2)
C4 C2 C3 O4 . 123.1(2)
C5 C2 C3 O3 . -174.6(2)
C1 C2 C3 O3 . 62.9(3)
C4 C2 C3 O3 . -54.6(3)
