#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/53/2235325.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_2235325
loop_
_publ_author_name
'Gao, Ru-Qin'
'Xia, Chao-Hui'
'Li, Guo-Ting'
_publ_section_title
;
 catena-Poly[[diaquanickel(II)]-bis(μ-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)]
;
_journal_coeditor_code           ZJ2075
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m763
_journal_page_last               m764
_journal_paper_doi               10.1107/S1600536812020259
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C9 H6 N3 O3 S)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 N6 Ni O8 S2'
_chemical_formula_sum            'C18 H16 N6 Ni O8 S2'
_chemical_formula_weight         567.20
_chemical_name_systematic
;
catena-Poly[[diaquanickel(II)]-bis(μ-2-{[5-(pyridin-4-yl)-1,3,4-
oxadiazol-2-yl]sulfanyl}acetato)]
;
_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                 95.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8862(18)
_cell_length_b                   5.6431(9)
_cell_length_c                   15.500(2)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.64
_cell_volume                     1034.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0283
_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)+(0.0266P)²+0.8247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                1488
_reflns_number_total             1822
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235325
_cod_database_fobs_code          2235325
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
_atom_site_symmetry_multiplicity
Ni Ni1 0.5000 0.0000 0.5000 0.01764(14) Uani d S 1 2
S S1 0.22867(5) 0.52524(11) 0.32025(4) 0.02534(17) Uani d . 1 1
O O1 0.03642(14) 0.3493(3) 0.36616(11) 0.0251(4) Uani d . 1 1
N N1 -0.33708(16) 0.0597(4) 0.46039(13) 0.0214(5) Uani d . 1 1
C C1 -0.3094(2) 0.2565(5) 0.41861(17) 0.0267(6) Uani d . 1 1
H H1 -0.3640 0.3791 0.4099 0.032 Uiso calc R 1 1
O O2 0.42671(14) 0.2203(3) 0.40344(10) 0.0223(4) Uani d . 1 1
N N2 0.04253(19) -0.0307(4) 0.33372(17) 0.0349(6) Uani d . 1 1
C C2 -0.2055(2) 0.2898(5) 0.38770(18) 0.0285(6) Uani d . 1 1
H H2 -0.1895 0.4322 0.3586 0.034 Uiso calc R 1 1
O O3 0.41911(15) -0.0211(3) 0.28832(12) 0.0307(4) Uani d . 1 1
N N3 0.14163(18) 0.0782(4) 0.30919(16) 0.0329(6) Uani d . 1 1
C C3 -0.1253(2) 0.1121(5) 0.39981(16) 0.0227(6) Uani d . 1 1
O O4 0.49432(15) -0.2945(3) 0.41919(12) 0.0258(4) Uani d D 1 1
C C4 -0.1526(2) -0.0926(5) 0.44222(16) 0.0254(6) Uani d . 1 1
H H4 -0.0996 -0.2183 0.4512 0.030 Uiso calc R 1 1
C C5 -0.2588(2) -0.1107(5) 0.47130(16) 0.0229(6) Uani d . 1 1
H H5 -0.2769 -0.2515 0.5005 0.027 Uiso calc R 1 1
C C6 -0.0151(2) 0.1322(5) 0.36561(17) 0.0241(6) Uani d . 1 1
C C7 0.13385(19) 0.2981(5) 0.32989(16) 0.0233(6) Uani d . 1 1
C C8 0.3334(2) 0.3561(5) 0.26933(16) 0.0241(6) Uani d . 1 1
H H8A 0.2953 0.2784 0.2171 0.029 Uiso calc R 1 1
H H8B 0.3895 0.4684 0.2495 0.029 Uiso calc R 1 1
C C9 0.39724(19) 0.1663(5) 0.32486(16) 0.0210(5) Uani d . 1 1
H H4B 0.459(2) -0.417(3) 0.4250(18) 0.032 Uiso d D 1 1
H H4A 0.470(2) -0.229(5) 0.3738(11) 0.032 Uiso d D 1 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O2 Ni1 O2 3_656 . 180.00(6)
O2 Ni1 O4 3_656 . 86.66(7)
O2 Ni1 O4 . . 93.34(7)
O2 Ni1 O4 3_656 3_656 93.34(7)
O2 Ni1 O4 . 3_656 86.66(7)
O4 Ni1 O4 . 3_656 180.0
O2 Ni1 N1 3_656 1_655 88.50(7)
O2 Ni1 N1 . 1_655 91.50(7)
O4 Ni1 N1 . 1_655 85.90(7)
O4 Ni1 N1 3_656 1_655 94.10(7)
O2 Ni1 N1 3_656 3_556 91.50(7)
O2 Ni1 N1 . 3_556 88.50(7)
O4 Ni1 N1 . 3_556 94.10(7)
O4 Ni1 N1 3_656 3_556 85.90(7)
N1 Ni1 N1 1_655 3_556 180.0
C7 S1 C8 . . 97.45(12)
C7 O1 C6 . . 101.82(19)
C5 N1 C1 . . 117.0(2)
C5 N1 Ni1 . 1_455 119.62(16)
C1 N1 Ni1 . 1_455 123.17(17)
N1 C1 C2 . . 123.4(2)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C9 O2 Ni1 . . 127.26(16)
C6 N2 N3 . . 106.5(2)
C1 C2 C3 . . 118.8(2)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C7 N3 N2 . . 105.6(2)
C4 C3 C2 . . 118.6(2)
C4 C3 C6 . . 119.8(2)
C2 C3 C6 . . 121.6(2)
Ni1 O4 H4B . . 127(2)
Ni1 O4 H4A . . 98(2)
H4B O4 H4A . . 110(3)
C3 C4 C5 . . 118.7(2)
C3 C4 H4 . . 120.6
C5 C4 H4 . . 120.6
N1 C5 C4 . . 123.4(2)
N1 C5 H5 . . 118.3
C4 C5 H5 . . 118.3
N2 C6 O1 . . 113.0(2)
N2 C6 C3 . . 128.2(2)
O1 C6 C3 . . 118.9(2)
N3 C7 O1 . . 113.0(2)
N3 C7 S1 . . 129.2(2)
O1 C7 S1 . . 117.79(18)
C9 C8 S1 . . 116.64(17)
C9 C8 H8A . . 108.1
S1 C8 H8A . . 108.1
C9 C8 H8B . . 108.1
S1 C8 H8B . . 108.1
H8A C8 H8B . . 107.3
O3 C9 O2 . . 126.3(2)
O3 C9 C8 . . 117.1(2)
O2 C9 C8 . . 116.5(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
Ni1 O2 3_656 2.0702(16) ?
Ni1 O2 . 2.0702(16) y
Ni1 O4 . 2.0781(18) y
Ni1 O4 3_656 2.0781(18) ?
Ni1 N1 1_655 2.1157(19) y
Ni1 N1 3_556 2.1157(19) ?
S1 C7 . 1.723(3) ?
S1 C8 . 1.811(2) ?
O1 C7 . 1.367(3) ?
O1 C6 . 1.369(3) ?
N1 C5 . 1.337(3) ?
N1 C1 . 1.343(3) ?
N1 Ni1 1_455 2.1157(19) ?
C1 C2 . 1.380(4) ?
C1 H1 . 0.9500 ?
O2 C9 . 1.271(3) ?
N2 C6 . 1.275(3) ?
N2 N3 . 1.414(3) ?
C2 C3 . 1.384(3) ?
C2 H2 . 0.9500 ?
O3 C9 . 1.239(3) ?
N3 C7 . 1.287(3) ?
C3 C4 . 1.383(4) ?
C3 C6 . 1.465(3) ?
O4 H4B . 0.816(10) ?
O4 H4A . 0.819(10) ?
C4 C5 . 1.385(3) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C8 C9 . 1.528(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
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
O4 H4A O3 . 0.819(10) 1.830(12) 2.633(3) 167(3)
O4 H4B O2 1_545 0.816(10) 2.105(16) 2.857(3) 153(3)
