#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/40/2214005.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_2214005
loop_
_publ_author_name
'Liu, Yen-Hsiang'
'Jhang, Pei-Ci'
_publ_section_title
;catena-Poly[[[diaquanickel(II)]-μ-pyridine-2,4-dicarboxylato-[tetraaquanickel(II)]-μ-pyridine-2,4-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           XU2253
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1682
_journal_page_last               m1682
_journal_paper_doi               10.1107/S1600536807023021
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni2 (C7 H3 O4 N)2 (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C14 H18 N2 Ni2 O14, 2H2 O'
_chemical_formula_sum            'C14 H22 N2 Ni2 O16'
_chemical_formula_weight         591.76
_chemical_name_systematic
;
catena-Poly[[[diaquanickel(II)]-μ-pyridine-2,4-dicarboxylato-
[tetraaquanickel(II)]-μ-pyridine-2,4-dicarboxylato] dihydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.130(17)
_cell_angle_beta                 95.953(18)
_cell_angle_gamma                101.584(17)
_cell_formula_units_Z            1
_cell_length_a                   5.2115(12)
_cell_length_b                   8.4001(18)
_cell_length_c                   13.107(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      8.1
_cell_volume                     535.2(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2075
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.353
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0407P)²+0.0365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                1354
_reflns_number_total             1854
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2253.cif
_cod_data_source_block           I
_cod_database_code               2214005
_cod_database_fobs_code          2214005
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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
Ni Ni1 0.5 0 0.5 0.0203(2) Uani d S 1
Ni Ni2 0 -1 0 0.0244(2) Uani d S 1
N N1 0.4972(6) -0.2439(3) 0.4134(2) 0.0224(7) Uani d . 1
O O1 0.1785(5) -0.0429(3) 0.3831(2) 0.0257(6) Uani d . 1
O O2 -0.0586(6) -0.2348(3) 0.2359(2) 0.0313(7) Uani d . 1
O O3 0.2226(6) -0.7857(3) 0.1175(2) 0.0345(7) Uani d . 1
O O4 0.5387(6) -0.8362(3) 0.2244(2) 0.0394(8) Uani d . 1
O O21 0.7520(5) 0.1049(3) 0.4072(2) 0.0286(6) Uani d . 1
H H21A 0.6818 0.1136 0.3489 0.043 Uiso d R 1
H H21B 0.8732 0.0544 0.394 0.043 Uiso d R 1
O O22 -0.2250(6) -0.8384(3) -0.0278(2) 0.0380(7) Uani d . 1
H H22A -0.1825 -0.7389 0.009 0.057 Uiso d R 1
H H22B -0.3828 -0.869 -0.0589 0.057 Uiso d R 1
O O23 0.2292(5) -0.9432(3) -0.1094(2) 0.0308(7) Uani d . 1
H H23A 0.1703 -0.8958 -0.1529 0.046 Uiso d R 1
H H23B 0.2827 -1.0225 -0.1464 0.046 Uiso d R 1
O O31 -0.2487(8) -0.5032(4) 0.0507(3) 0.0678(11) Uani d . 1
H H31A -0.2158 -0.4143 0.1023 0.102 Uiso d R 1
H H31B -0.158 -0.4738 0.0066 0.102 Uiso d R 1
C C1 0.1279(7) -0.1862(4) 0.3130(3) 0.0216(8) Uani d . 1
C C2 0.3949(8) -0.7462(5) 0.1992(3) 0.0262(9) Uani d . 1
C C3 0.3027(7) -0.3048(4) 0.3267(3) 0.0205(8) Uani d . 1
C C4 0.2634(8) -0.4659(4) 0.2571(3) 0.0245(8) Uani d . 1
H H4 0.1278 -0.5048 0.1982 0.029 Uiso calc R 1
C C5 0.4299(7) -0.5695(4) 0.2765(3) 0.0229(8) Uani d . 1
C C6 0.6267(7) -0.5059(4) 0.3655(3) 0.0243(8) Uani d . 1
H H6 0.7405 -0.572 0.3808 0.029 Uiso calc R 1
C C7 0.6542(8) -0.3444(4) 0.4317(3) 0.0249(8) Uani d . 1
H H7 0.7874 -0.3037 0.4915 0.03 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O1 Ni1 O1 . 2_656 180.0000(10)
O1 Ni1 N1 . . 80.69(11)
O1 Ni1 N1 2_656 . 99.31(11)
O1 Ni1 N1 . 2_656 99.31(11)
O1 Ni1 N1 2_656 2_656 80.69(11)
N1 Ni1 N1 . 2_656 180.00(16)
O1 Ni1 O21 . . 90.36(11)
O1 Ni1 O21 2_656 . 89.64(11)
N1 Ni1 O21 . . 91.84(11)
N1 Ni1 O21 2_656 . 88.16(11)
O1 Ni1 O21 . 2_656 89.64(11)
O1 Ni1 O21 2_656 2_656 90.36(11)
N1 Ni1 O21 . 2_656 88.16(11)
N1 Ni1 O21 2_656 2_656 91.84(11)
O21 Ni1 O21 . 2_656 180
O22 Ni2 O22 . 2_535 180.0000(10)
O22 Ni2 O23 . . 90.28(11)
O22 Ni2 O23 2_535 . 89.72(11)
O22 Ni2 O23 . 2_535 89.72(11)
O22 Ni2 O23 2_535 2_535 90.28(11)
O23 Ni2 O23 . 2_535 180
O22 Ni2 O3 . 2_535 96.62(11)
O22 Ni2 O3 2_535 2_535 83.38(11)
O23 Ni2 O3 . 2_535 89.44(12)
O23 Ni2 O3 2_535 2_535 90.56(12)
O22 Ni2 O3 . . 83.38(11)
O22 Ni2 O3 2_535 . 96.62(11)
O23 Ni2 O3 . . 90.56(12)
O23 Ni2 O3 2_535 . 89.44(11)
O3 Ni2 O3 2_535 . 180
C7 N1 C3 . . 118.2(3)
C7 N1 Ni1 . . 129.6(2)
C3 N1 Ni1 . . 112.2(2)
C1 O1 Ni1 . . 114.8(2)
C2 O3 Ni2 . . 139.8(3)
Ni1 O21 H21A . . 117.6
Ni1 O21 H21B . . 112.6
H21A O21 H21B . . 107.2
Ni2 O22 H22A . . 119
Ni2 O22 H22B . . 124.5
H22A O22 H22B . . 113.4
Ni2 O23 H23A . . 118.4
Ni2 O23 H23B . . 116.4
H23A O23 H23B . . 105.3
H31A O31 H31B . . 103
O2 C1 O1 . . 124.0(3)
O2 C1 C3 . . 118.9(3)
O1 C1 C3 . . 117.0(3)
O4 C2 O3 . . 126.8(3)
O4 C2 C5 . . 116.9(3)
O3 C2 C5 . . 116.3(3)
N1 C3 C4 . . 122.2(3)
N1 C3 C1 . . 115.3(3)
C4 C3 C1 . . 122.5(3)
C3 C4 C5 . . 119.1(3)
C3 C4 H4 . . 120.4
C5 C4 H4 . . 120.4
C6 C5 C4 . . 118.0(3)
C6 C5 C2 . . 121.9(3)
C4 C5 C2 . . 120.1(3)
C7 C6 C5 . . 119.8(3)
C7 C6 H6 . . 120.1
C5 C6 H6 . . 120.1
N1 C7 C6 . . 122.6(3)
N1 C7 H7 . . 118.7
C6 C7 H7 . . 118.7
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 O1 . 2.055(3) y
Ni1 O1 2_656 2.055(3) ?
Ni1 N1 . 2.063(3) y
Ni1 N1 2_656 2.063(3) ?
Ni1 O21 . 2.099(3) y
Ni1 O21 2_656 2.099(3) ?
Ni2 O3 2_535 2.074(3) ?
Ni2 O3 . 2.074(3) y
Ni2 O22 . 2.039(3) y
Ni2 O22 2_535 2.039(3) ?
Ni2 O23 . 2.048(3) y
Ni2 O23 2_535 2.048(3) ?
N1 C7 . 1.335(5) ?
N1 C3 . 1.353(5) ?
O1 C1 . 1.268(4) ?
O2 C1 . 1.247(4) ?
O3 C2 . 1.249(5) ?
O4 C2 . 1.245(5) ?
O21 H21A . 0.8399 ?
O21 H21B . 0.8377 ?
O22 H22A . 0.8202 ?
O22 H22B . 0.8369 ?
O23 H23A . 0.8426 ?
O23 H23B . 0.8312 ?
O31 H31A . 0.8395 ?
O31 H31B . 0.8387 ?
C1 C3 . 1.510(5) ?
C2 C5 . 1.526(5) ?
C3 C4 . 1.382(5) ?
C4 C5 . 1.396(5) ?
C4 H4 . 0.93 ?
C5 C6 . 1.380(5) ?
C6 C7 . 1.377(5) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
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
O21 H21A O4 1_565 0.84 1.90 2.740(4) 173
O21 H21B O1 1_655 0.84 1.93 2.763(4) 172
O22 H22A O31 . 0.82 2.02 2.767(4) 151
O22 H22B O23 1_455 0.84 1.98 2.807(4) 171
O23 H23A O2 2_545 0.84 1.86 2.701(4) 173
O23 H23B O4 2_635 0.83 1.82 2.644(4) 168
O31 H31A O2 . 0.84 1.96 2.775(4) 164
O31 H31B O31 2_545 0.84 2.35 3.030(8) 139
