#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/54/2225435.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_2225435
loop_
_publ_author_name
'Liu, Hou-Ting'
'Lu, Jing'
'Wang, Da-Qi'
_publ_section_title
;
 Poly[[diaqua(μ₄-<small>L</small>-tartrato)(μ₂-<small>L</small>-tartrato)dizinc(II)]
 tetrahydrate]
;
_journal_coeditor_code           BQ2195
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m374
_journal_paper_doi               10.1107/S1600536810007543
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C4 H4 O6) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C4 H6 O7 Zn, 2(H2 O)'
_chemical_formula_sum            'C4 H10 O9 Zn'
_chemical_formula_weight         267.49
_chemical_name_systematic
;
Poly[[diaqua(μ₄-L-tartrato)(μ₂-L-tartrato)dizinc(II)]
tetrahydrate]
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 114.1300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8652(16)
_cell_length_b                   8.7884(14)
_cell_length_c                   8.3816(12)
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.66
_cell_volume                     864.9(2)
_computing_cell_refinement       'SAINT (Sheldrick, 2008)'
_computing_data_collection       'SMART (Sheldrick, 2008)'
_computing_data_reduction        'SAINT (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_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       'phi and omega 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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2182
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.3583
_exptl_absorpt_correction_T_min  0.3279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.424
_refine_ls_abs_structure_details 'Flack (1983), 481 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.8210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                1262
_reflns_number_total             1296
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2195.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2225435
_cod_database_fobs_code          2225435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.23251(3) 0.52758(7) 0.15818(5) 0.02164(15) Uani d . 1 . .
O O1 0.2031(2) 0.3568(4) 0.2954(4) 0.0271(7) Uani d . 1 . .
O O2 0.1296(3) 0.1272(4) 0.2844(4) 0.0418(9) Uani d . 1 . .
O O3 0.2105(2) 0.7016(4) -0.0093(4) 0.0289(7) Uani d . 1 . .
O O4 0.1403(2) 0.9327(3) -0.1022(4) 0.0307(7) Uani d . 1 . .
O O5 0.0911(2) 0.4067(3) -0.0441(4) 0.0270(7) Uani d . 1 . .
H H5 0.0531 0.4421 -0.1579 0.032 Uiso d R 1 . .
O O6 0.0846(2) 0.6635(4) 0.1705(4) 0.0265(7) Uani d . 1 . .
H H6 0.0438 0.6340 0.2349 0.032 Uiso d R 1 . .
O O7 0.3436(3) 0.6376(5) 0.3781(4) 0.0447(9) Uani d . 1 . .
H H7B 0.3339 0.6097 0.4681 0.054 Uiso d R 1 . .
H H7C 0.3352 0.7335 0.3666 0.054 Uiso d R 1 . .
O O8 0.1503(7) 0.4516(9) 0.6526(9) 0.042(3) Uani d P 0.499(12) A 1
H H8A 0.0955 0.4991 0.5745 0.050 Uiso d PR 0.499(12) A 1
H H8D 0.2121 0.5007 0.6784 0.050 Uiso d PR 0.499(12) A 1
O O9 0.0715(6) 0.8274(9) 0.4409(8) 0.038(2) Uani d P 0.495(11) B 1
H H9A 0.0955 0.8838 0.5312 0.057 Uiso d PR 0.495(11) B 1
H H9C 0.0299 0.7572 0.4531 0.057 Uiso d PR 0.495(11) B 1
O O8' 0.0611(7) 0.4189(9) 0.6283(8) 0.042(3) Uani d P 0.501(12) A 2
H H8'A -0.0075 0.3939 0.5660 0.050 Uiso d PR 0.501(12) A 2
H H8'D 0.0751 0.5059 0.5974 0.050 Uiso d PR 0.501(12) A 2
O O9' 0.1034(6) 0.6981(9) 0.4957(8) 0.038(2) Uani d P 0.505(11) B 2
H H9'A 0.0453 0.7453 0.4937 0.045 Uiso d PR 0.505(11) B 2
H H9'C 0.1636 0.7473 0.5563 0.045 Uiso d PR 0.505(11) B 2
C C1 0.1372(3) 0.2489(5) 0.2135(6) 0.0242(9) Uani d . 1 . .
C C2 0.0635(4) 0.2672(5) 0.0178(6) 0.0213(10) Uani d . 1 . .
H H2 0.0786 0.1821 -0.0453 0.026 Uiso calc R 1 . .
C C3 0.0619(4) 0.8000(5) 0.0673(6) 0.0240(11) Uani d . 1 . .
H H3 0.0737 0.8879 0.1447 0.029 Uiso calc R 1 . .
C C4 0.1442(3) 0.8113(5) -0.0218(6) 0.0233(9) Uani d . 1 . .
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 O1 . . 162.78(11) ?
O3 Zn1 O4 . 4_545 92.67(13) ?
O1 Zn1 O4 . 4_545 100.41(13) ?
O3 Zn1 O7 . . 96.64(15) ?
O1 Zn1 O7 . . 93.60(14) ?
O4 Zn1 O7 4_545 . 93.97(14) ?
O3 Zn1 O5 . . 89.61(13) ?
O1 Zn1 O5 . . 77.90(12) ?
O4 Zn1 O5 4_545 . 96.51(12) ?
O7 Zn1 O5 . . 167.53(13) ?
O3 Zn1 O6 . . 75.68(11) ?
O1 Zn1 O6 . . 90.55(12) ?
O4 Zn1 O6 4_545 . 168.07(12) ?
O7 Zn1 O6 . . 90.00(14) ?
O5 Zn1 O6 . . 81.09(11) ?
C1 O1 Zn1 . . 119.1(3) ?
C4 O3 Zn1 . . 122.3(3) ?
C4 O4 Zn1 . 4 127.5(3) ?
C2 O5 Zn1 . . 112.7(3) ?
C2 O5 H5 . . 123.7 ?
Zn1 O5 H5 . . 123.7 ?
C3 O6 Zn1 . . 112.2(3) ?
C3 O6 H6 . . 123.9 ?
Zn1 O6 H6 . . 123.9 ?
Zn1 O7 H7B . . 111.1 ?
Zn1 O7 H7C . . 110.8 ?
H7B O7 H7C . . 109.2 ?
H8A O8 H8D . . 110.0 ?
H8D O8 H8'D . . 120.0 ?
H9A O9 H9C . . 109.5 ?
H9A O9 H9'A . . 95.4 ?
H9A O9 H9'C . . 77.2 ?
H9C O9 H9'C . . 87.0 ?
H9'A O9 H9'C . . 70.2 ?
H8A O8' H8'A . . 115.6 ?
H8'A O8' H8'D . . 110.0 ?
H9C O9' H9'C . . 116.2 ?
H9'A O9' H9'C . . 110.0 ?
O2 C1 O1 . . 123.2(4) ?
O2 C1 C2 . . 117.8(4) ?
O1 C1 C2 . . 119.0(4) ?
O5 C2 C1 . . 110.0(4) ?
O5 C2 C2 . 2 109.4(3) ?
C1 C2 C2 . 2 110.6(5) ?
O5 C2 H2 . . 109.0 ?
C1 C2 H2 . . 109.0 ?
C2 C2 H2 2 . 109.0 ?
O6 C3 C4 . . 109.7(4) ?
O6 C3 C3 . 2 109.8(3) ?
C4 C3 C3 . 2 111.1(5) ?
O6 C3 H3 . . 108.7 ?
C4 C3 H3 . . 108.7 ?
C3 C3 H3 2 . 108.7 ?
O4 C4 O3 . . 124.9(4) ?
O4 C4 C3 . . 115.8(4) ?
O3 C4 C3 . . 119.3(4) ?
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 . 2.016(3) ?
Zn1 O1 . 2.019(3) ?
Zn1 O4 4_545 2.054(3) ?
Zn1 O7 . 2.054(3) ?
Zn1 O5 . 2.189(3) ?
Zn1 O6 . 2.285(3) ?
O1 C1 . 1.270(6) ?
O2 C1 . 1.247(6) ?
O3 C4 . 1.264(5) ?
O4 C4 . 1.252(5) ?
O4 Zn1 4 2.054(3) ?
O5 C2 . 1.431(5) ?
O5 H5 . 0.9300 ?
O6 C3 . 1.437(6) ?
O6 H6 . 0.9300 ?
O7 H7B . 0.8500 ?
O7 H7C . 0.8500 ?
O8 H8A . 0.8501 ?
O8 H8D . 0.8500 ?
O8 H8'D . 1.0056 ?
O9 H9A . 0.8500 ?
O9 H9C . 0.8500 ?
O9 H9'A . 0.9764 ?
O8' H8A . 1.0296 ?
O8' H8'A . 0.8500 ?
O8' H8'D . 0.8500 ?
O9' H9'A . 0.8500 ?
O9' H9'C . 0.8500 ?
C1 C2 . 1.531(6) ?
C2 C2 2 1.537(9) ?
C2 H2 . 0.9800 ?
C3 C4 . 1.529(6) ?
C3 C3 2 1.529(10) ?
C3 H3 . 0.9800 ?
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
O8 H8D O2 4_556 0.85 2.23 3.074(10) 173.8
O9 H9A O1 4_556 0.85 2.41 2.849(7) 112.9
O9 H9A O7 4_556 0.85 2.38 3.094(8) 141.5
O9 H9C O9 2_556 0.85 1.95 2.421(14) 113.4
O8 H8A O8' 2_556 0.85 2.16 2.791(12) 131.4
O9 H9C O9' 2_556 0.85 2.00 2.761(10) 148.5
O9' H9'C O1 4_556 0.85 1.92 2.765(7) 176.6
O9' H9'C O2 4_556 0.85 2.66 3.225(8) 125.3
