#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008887.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_2008887
loop_
_publ_author_name
'Zhang, Cungen'
'Yu, Kaibei'
'Wu, Dan'
'Zhao, Chengxue'
_publ_section_title
;
 A maleate-bridged dinuclear bipyridine-containing zinc(II) complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1470
_journal_page_last               1472
_journal_paper_doi               10.1107/S0108270199006848
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zn2(C4H2O4)2(C10H8N2)2(H2O)2] , 2H2O'
_chemical_formula_moiety         'C28 H28 N4 O12 Zn2'
_chemical_formula_sum            'C28 H28 N4 O12 Zn2'
_chemical_formula_weight         743.28
_chemical_name_systematic
; Bis--(2,2'--bipyridine)--bis--μ-maleato--diaqua--dizinc
 Dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.485(2)
_cell_length_b                   10.804(2)
_cell_length_c                   19.567(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      16.57
_cell_measurement_theta_min      3.18
_cell_volume                     2980.3(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      17(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3704
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2.26
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'psi-scans (North et al., 1968) '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      1.66
_exptl_crystal_density_method
'flotation test in 1,2-dibromoethane and cyclohexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.265
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.972
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.986
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0343
_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
; w = 1/[σ²(Fo²)+(0.0355P)²+0.0000P] where P =
(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0613
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                2636
_reflns_number_total             3269
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1534.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 

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_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H28 N4 O12 Zn2 '
_cod_database_code               2008887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_type_symbol
Zn 0.213764(14) 0.43712(2) 0.411050(10) 0.02689(8) Uani Zn
O1 0.10902(9) 0.35470(12) 0.44723(6) 0.0323(3) Uani O
O2 0.11982(11) 0.45332(12) 0.54962(7) 0.0412(3) Uani O
O3 0.17220(9) 0.16823(12) 0.56605(7) 0.0358(3) Uani O
O4 0.09153(10) 0.01695(13) 0.60204(8) 0.0470(4) Uani O
O5 0.26005(13) 0.54646(14) 0.50282(8) 0.0382(3) Uani O
O6 0.09053(13) 0.0745(2) 0.41052(9) 0.0434(4) Uani O
N1 0.16619(11) 0.35759(15) 0.31002(8) 0.0306(3) Uani N
N2 0.17242(11) 0.59258(14) 0.34669(8) 0.0307(3) Uani N
C1 0.1654(2) 0.2358(2) 0.29637(10) 0.0394(5) Uani C
H1 0.1891(2) 0.1811(2) 0.33287(10) 0.047 Uiso H
C2 0.1302(2) 0.1894(2) 0.22973(11) 0.0488(6) Uani C
H2 0.1294(2) 0.1046(2) 0.22157(11) 0.059 Uiso H
C3 0.0968(2) 0.2696(2) 0.17616(11) 0.0517(6) Uani C
H3 0.0734(2) 0.2400(2) 0.13087(11) 0.062 Uiso H
C4 0.0978(2) 0.3954(2) 0.18937(10) 0.0453(5) Uani C
H4 0.0749(2) 0.4513(2) 0.15332(10) 0.054 Uiso H
C5 0.13358(13) 0.4365(2) 0.25756(9) 0.0308(4) Uani C
C6 0.13941(13) 0.5692(2) 0.27762(9) 0.0305(4) Uani C
C7 0.1143(2) 0.6642(2) 0.22937(11) 0.0445(5) Uani C
H7 0.0924(2) 0.6469(2) 0.18184(11) 0.053 Uiso H
C8 0.1222(2) 0.7852(2) 0.25307(12) 0.0512(6) Uani C
H8 0.1055(2) 0.8503(2) 0.22154(12) 0.061 Uiso H
C9 0.1550(2) 0.8087(2) 0.32343(12) 0.0497(6) Uani C
H9 0.1601(2) 0.8894(2) 0.34035(12) 0.060 Uiso H
C10 0.1803(2) 0.7097(2) 0.36851(11) 0.0391(5) Uani C
H10 0.2038(2) 0.7255(2) 0.41605(11) 0.047 Uiso H
C11 0.08536(13) 0.3742(2) 0.50509(9) 0.0295(4) Uani C
C12 0.00345(13) 0.3007(2) 0.51745(10) 0.0327(4) Uani C
H12 -0.05641(13) 0.3357(2) 0.50224(10) 0.039 Uiso H
C13 0.00739(13) 0.1908(2) 0.54787(10) 0.0339(4) Uani C
H13 -0.04929(13) 0.1560(2) 0.55317(10) 0.041 Uiso H
C14 0.09580(13) 0.1191(2) 0.57411(9) 0.0307(4) Uani C
H5A 0.216(2) 0.525(3) 0.5227(14) 0.074(10) Uiso H
H5B 0.3013(17) 0.514(2) 0.5210(12) 0.040(8) Uiso H
H6A 0.0936(19) 0.139(2) 0.4210(14) 0.057(9) Uiso H
H6B 0.0332(17) 0.050(2) 0.4031(12) 0.051(7) Uiso 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'
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'
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 O1 7_556 . 108.85(6) yes
O3 Zn N2 7_556 . 134.92(6) yes
O1 Zn N2 . . 115.35(6) yes
O3 Zn N1 7_556 . 93.09(6) yes
O1 Zn N1 . . 92.22(5) yes
N2 Zn N1 . . 77.20(6) yes
O3 Zn O5 7_556 . 92.50(7) yes
O1 Zn O5 . . 93.75(6) yes
N2 Zn O5 . . 93.05(6) yes
N1 Zn O5 . . 170.06(6) yes
C11 O1 Zn . . 127.98(12) yes
C14 O3 Zn . 7_556 116.06(12) yes
C5 N1 C1 . . 119.2(2) no
C5 N1 Zn . . 116.11(12) yes
C1 N1 Zn . . 124.68(13) yes
C10 N2 C6 . . 118.9(2) no
C10 N2 Zn . . 125.12(13) yes
C6 N2 Zn . . 115.89(12) yes
N1 C1 C2 . . 121.9(2) no
C3 C2 C1 . . 119.0(2) no
C2 C3 C4 . . 119.7(2) no
C3 C4 C5 . . 118.7(2) no
N1 C5 C4 . . 121.5(2) no
N1 C5 C6 . . 115.2(2) no
C4 C5 C6 . . 123.3(2) no
N2 C6 C7 . . 121.4(2) no
N2 C6 C5 . . 115.6(2) no
C7 C6 C5 . . 123.1(2) no
C8 C7 C6 . . 118.9(2) no
C9 C8 C7 . . 119.6(2) no
C8 C9 C10 . . 118.5(2) no
N2 C10 C9 . . 122.7(2) no
O2 C11 O1 . . 126.2(2) yes
O2 C11 C12 . . 117.3(2) no
O1 C11 C12 . . 116.3(2) no
C13 C12 C11 . . 126.6(2) no
C12 C13 C14 . . 124.6(2) no
O4 C14 O3 . . 124.1(2) yes
O4 C14 C13 . . 119.4(2) no
O3 C14 C13 . . 116.5(2) no
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 7_556 1.9709(13) yes
Zn O1 . 2.0223(13) yes
Zn N2 . 2.1021(15) yes
Zn N1 . 2.120(2) yes
Zn O5 . 2.125(2) yes
O1 C11 . 1.273(2) yes
O2 C11 . 1.241(2) yes
O3 C14 . 1.269(2) yes
O3 Zn 7_556 1.9709(13) yes
O4 C14 . 1.239(2) yes
N1 C5 . 1.334(2) no
N1 C1 . 1.342(2) no
N2 C10 . 1.332(2) no
N2 C6 . 1.350(2) no
C1 C2 . 1.381(3) no
C2 C3 . 1.360(3) no
C3 C4 . 1.382(3) no
C4 C5 . 1.389(3) no
C5 C6 . 1.483(3) no
C6 C7 . 1.386(3) no
C7 C8 . 1.383(3) no
C8 C9 . 1.373(3) no
C9 C10 . 1.381(3) no
C11 C12 . 1.492(3) no
C12 C13 . 1.324(3) no
C13 C14 . 1.484(3) no
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
_geom_hbond_publ_flag
O5 H5A O2 . 0.84 1.79 2.615(2) 166 yes
O5 H5B O6 7_556 0.72 2.05 2.753(3) 170 yes
O6 H6A O1 . 0.74 2.37 3.107(3) 174 yes
O6 H6B O4 5_556 0.84 1.94 2.774(2) 173 yes
C4 H4 O2 6_565 0.93 2.49 3.264(3) 139 no
C10 H10 O5 . 0.92 2.58 3.155(3) 121 no
C12 H12 O2 5_566 0.93 2.58 3.301(3) 135 no
