#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/93/2219338.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_2219338
loop_
_publ_author_name
'Zhang, Shi Guo'
'Hou, Chao'
_publ_section_title
;
 Aquabis(3'-hydroxy-2,2'-bipyridine-3-olato-κ²N,N')zinc(II)
;
_journal_coeditor_code           HB2736
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1131
_journal_paper_doi               10.1107/S1600536808024495
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C10 H7 N2 O2)2 (H2 O)]'
_chemical_formula_moiety         'C20 H16 N4 O5 Zn'
_chemical_formula_sum            'C20 H16 N4 O5 Zn'
_chemical_formula_weight         457.74
_chemical_name_systematic
;
Aquabis(3'-hydroxy-2,2'-bipyridine-3-olato-κ²N,N')zinc(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.931(2)
_cell_length_b                   9.1685(16)
_cell_length_c                   14.364(3)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.624
_cell_measurement_theta_min      2.6595
_cell_volume                     1834.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8883
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0299
_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)+(0.0435P)²+0.4048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1293
_reflns_number_total             1621
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2736.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2219338
_cod_database_fobs_code          2219338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
C C1 0.18495(17) -0.0831(3) 0.84200(18) 0.0497(6) Uani d . 1
H H8A 0.1443 -0.1318 0.8829 0.060 Uiso calc R 1
C C2 0.28226(18) -0.0979(3) 0.85235(18) 0.0505(6) Uani d . 1
H H7 0.3078 -0.1560 0.8993 0.061 Uiso calc R 1
C C3 0.34041(17) -0.0251(3) 0.7919(2) 0.0484(6) Uani d . 1
H H6A 0.4066 -0.0346 0.7980 0.058 Uiso calc R 1
C C4 0.30414(16) 0.0627(3) 0.72164(17) 0.0405(6) Uani d . 1
C C5 0.20250(14) 0.0718(2) 0.71420(15) 0.0328(5) Uani d . 1
C C6 0.14629(15) 0.1528(2) 0.64177(14) 0.0335(5) Uani d . 1
C C7 0.18121(17) 0.2589(3) 0.57966(15) 0.0433(6) Uani d . 1
C C8 0.1158(2) 0.3273(3) 0.52075(16) 0.0532(7) Uani d . 1
H H4 0.1371 0.4013 0.4816 0.064 Uiso calc R 1
C C9 0.0216(2) 0.2884(3) 0.51908(18) 0.0530(7) Uani d . 1
H H3 -0.0212 0.3329 0.4783 0.064 Uiso calc R 1
C C10 -0.00846(16) 0.1818(3) 0.57930(17) 0.0482(6) Uani d . 1
H H2 -0.0724 0.1528 0.5782 0.058 Uiso calc R 1
N N1 0.14707(14) -0.00122(19) 0.77522(15) 0.0401(5) Uani d . 1
N N2 0.05150(12) 0.11824(19) 0.63953(12) 0.0379(5) Uani d . 1
O O1 0.27183(13) 0.3017(2) 0.57387(13) 0.0673(6) Uani d . 1
H H5 0.3044 0.2553 0.6111 0.101 Uiso calc R 1
O O2 0.36348(11) 0.1306(2) 0.66513(12) 0.0574(5) Uani d . 1
O O3 0.0000 -0.2225(3) 0.7500 0.0640(8) Uani d S 1
H H1 -0.0443 -0.2657 0.7730 0.096 Uiso d R 1
Zn Zn1 0.0000 -0.00413(4) 0.7500 0.03787(16) Uani d S 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'
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
N1 C1 C2 . . 121.8(2)
N1 C1 H8A . . 119.1
C2 C1 H8A . . 119.1
C3 C2 C1 . . 118.1(2)
C3 C2 H7 . . 121.0
C1 C2 H7 . . 121.0
C2 C3 C4 . . 122.1(2)
C2 C3 H6A . . 118.9
C4 C3 H6A . . 118.9
O2 C4 C3 . . 119.7(2)
O2 C4 C5 . . 123.5(2)
C3 C4 C5 . . 116.8(2)
N1 C5 C4 . . 119.5(2)
N1 C5 C6 . . 113.49(18)
C4 C5 C6 . . 126.9(2)
N2 C6 C7 . . 118.8(2)
N2 C6 C5 . . 114.11(18)
C7 C6 C5 . . 127.03(19)
O1 C7 C8 . . 116.9(2)
O1 C7 C6 . . 125.0(2)
C8 C7 C6 . . 118.1(2)
C9 C8 C7 . . 121.6(2)
C9 C8 H4 . . 119.2
C7 C8 H4 . . 119.2
C8 C9 C10 . . 118.0(2)
C8 C9 H3 . . 121.0
C10 C9 H3 . . 121.0
N2 C10 C9 . . 121.9(2)
N2 C10 H2 . . 119.0
C9 C10 H2 . . 119.0
C1 N1 C5 . . 121.6(2)
C1 N1 Zn1 . . 120.67(16)
C5 N1 Zn1 . . 117.24(15)
C10 N2 C6 . . 121.4(2)
C10 N2 Zn1 . . 121.03(15)
C6 N2 Zn1 . . 116.41(14)
C7 O1 H5 . . 109.5
Zn1 O3 H1 . . 119.5
O3 Zn1 N2 . . 122.79(5)
O3 Zn1 N2 . 3_556 122.79(5)
N2 Zn1 N2 . 3_556 114.42(10)
O3 Zn1 N1 . . 90.73(5)
N2 Zn1 N1 . . 77.61(7)
N2 Zn1 N1 3_556 . 101.58(7)
O3 Zn1 N1 . 3_556 90.73(5)
N2 Zn1 N1 . 3_556 101.58(7)
N2 Zn1 N1 3_556 3_556 77.61(7)
N1 Zn1 N1 . 3_556 178.53(10)
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
C1 N1 . 1.328(3) ?
C1 C2 . 1.370(3) ?
C1 H8A . 0.9300 ?
C2 C3 . 1.362(4) ?
C2 H7 . 0.9300 ?
C3 C4 . 1.386(4) ?
C3 H6A . 0.9300 ?
C4 O2 . 1.315(3) ?
C4 C5 . 1.422(3) ?
C5 N1 . 1.346(3) ?
C5 C6 . 1.499(3) ?
C6 N2 . 1.359(3) ?
C6 C7 . 1.407(3) ?
C7 O1 . 1.324(3) ?
C7 C8 . 1.392(3) ?
C8 C9 . 1.361(4) ?
C8 H4 . 0.9300 ?
C9 C10 . 1.371(4) ?
C9 H3 . 0.9300 ?
C10 N2 . 1.336(3) ?
C10 H2 . 0.9300 ?
O1 H5 . 0.8200 ?
O3 H1 . 0.8042 ?
Zn1 N1 . 2.081(2) y
Zn1 N2 . 2.0716(18) y
Zn1 N2 3_556 2.0716(18) ?
Zn1 N1 3_556 2.081(2) ?
O3 Zn1 . 2.002(2) y
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
O1 H5 O2 . 0.82 1.61 2.410(3) 165
O3 H1 O2 6_557 0.80 1.83 2.630(2) 174
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_4
_geom_torsion
N1 C1 C2 C3 . 0.3(4)
C1 C2 C3 C4 . 0.3(4)
C2 C3 C4 O2 . -180.0(2)
C2 C3 C4 C5 . -1.0(4)
O2 C4 C5 N1 . -179.9(2)
C3 C4 C5 N1 . 1.2(3)
O2 C4 C5 C6 . 2.1(4)
C3 C4 C5 C6 . -176.8(2)
N1 C5 C6 N2 . -11.3(3)
C4 C5 C6 N2 . 166.8(2)
N1 C5 C6 C7 . 167.5(2)
C4 C5 C6 C7 . -14.4(3)
N2 C6 C7 O1 . -179.3(2)
C5 C6 C7 O1 . 1.9(4)
N2 C6 C7 C8 . 2.2(3)
C5 C6 C7 C8 . -176.6(2)
O1 C7 C8 C9 . 178.0(2)
C6 C7 C8 C9 . -3.4(4)
C7 C8 C9 C10 . 1.8(4)
C8 C9 C10 N2 . 1.1(4)
C2 C1 N1 C5 . -0.1(4)
C2 C1 N1 Zn1 . 171.39(19)
C4 C5 N1 C1 . -0.7(3)
C6 C5 N1 C1 . 177.6(2)
C4 C5 N1 Zn1 . -172.45(15)
C6 C5 N1 Zn1 . 5.8(2)
C9 C10 N2 C6 . -2.3(4)
C9 C10 N2 Zn1 . 165.07(19)
C7 C6 N2 C10 . 0.6(3)
C5 C6 N2 C10 . 179.53(19)
C7 C6 N2 Zn1 . -167.35(15)
C5 C6 N2 Zn1 . 11.6(2)
C10 N2 Zn1 O3 . 102.57(17)
C6 N2 Zn1 O3 . -89.42(15)
C10 N2 Zn1 N2 3_556 -77.43(17)
C6 N2 Zn1 N2 3_556 90.58(15)
C10 N2 Zn1 N1 . -174.67(19)
C6 N2 Zn1 N1 . -6.65(14)
C10 N2 Zn1 N1 3_556 4.08(19)
C6 N2 Zn1 N1 3_556 172.10(14)
C1 N1 Zn1 O3 . -48.31(19)
C5 N1 Zn1 O3 . 123.54(16)
C1 N1 Zn1 N2 . -171.8(2)
C5 N1 Zn1 N2 . 0.05(16)
C1 N1 Zn1 N2 3_556 75.4(2)
C5 N1 Zn1 N2 3_556 -112.72(16)
C1 N1 Zn1 N1 3_556 131.69(18)
C5 N1 Zn1 N1 3_556 -56.46(16)
