#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102522
loop_
_publ_author_name
'Ling Jiang'
'Ji-Wu Wang'
'Yi-Xia Ren'
'Ji-Jiang Wang'
'Xiang-Yang Hou'
_publ_section_title
;
 Crystal structure of
 tetraaqua-[6-(5-carboxypyridin-2-yl)nicotinato]nickel(II),
 Ni(H2O)4(C12H6N2O4)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              567
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C12 H14 N2 Ni O8'
_chemical_formula_weight         372.96
_chemical_name_systematic
;
(6-(5-carboxypyridin-2-yl)nicotinic) nickel(II) 
tetrahydrate, C₁₂H₁₄N₂NiO₈
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.891(3)
_cell_angle_beta                 104.402(3)
_cell_angle_gamma                97.690(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9916(19)
_cell_length_b                   10.186(3)
_cell_length_c                   10.493(3)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.60
_cell_volume                     703.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5253
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0229
_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)+(0.0355P)²+0.2828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                2446
_reflns_number_total             2601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2723.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.67225(3) 0.80927(2) 0.78674(2) 0.02139(9) Uani 1 1 d . . .
O1 O 0.7549(2) 0.40882(13) 1.10698(14) 0.0367(3) Uani 1 1 d . . .
O2 O 0.7330(2) 0.21199(13) 0.97308(13) 0.0308(3) Uani 1 1 d . . .
O3 O 0.7655(2) 1.01992(14) 0.34304(15) 0.0397(4) Uani 1 1 d . . .
O4 O 0.8930(2) 0.87591(16) 0.21870(14) 0.0402(4) Uani 1 1 d . . .
N1 N 0.7135(2) 0.61123(15) 0.78782(15) 0.0232(3) Uani 1 1 d . . .
N2 N 0.7148(2) 0.75718(15) 0.59979(15) 0.0234(3) Uani 1 1 d . . .
C1 C 0.7181(3) 0.54429(18) 0.88852(18) 0.0250(4) Uani 1 1 d . . .
H1 H 0.7046 0.5898 0.9689 0.030 Uiso 1 1 calc R . .
C2 C 0.7421(3) 0.40963(18) 0.87875(18) 0.0240(4) Uani 1 1 d . . .
C3 C 0.7585(3) 0.34238(18) 0.75743(19) 0.0280(4) Uani 1 1 d . . .
H3 H 0.7731 0.2522 0.7468 0.034 Uiso 1 1 calc R . .
C4 C 0.7532(3) 0.41030(18) 0.65228(19) 0.0272(4) Uani 1 1 d . . .
H4 H 0.7627 0.3659 0.5703 0.033 Uiso 1 1 calc R . .
C5 C 0.7334(3) 0.54506(17) 0.67050(17) 0.0221(4) Uani 1 1 d . . .
C6 C 0.7363(3) 0.84192(18) 0.51667(18) 0.0260(4) Uani 1 1 d . . .
H6 H 0.7198 0.9306 0.5406 0.031 Uiso 1 1 calc R . .
C7 C 0.7820(3) 0.80367(18) 0.39638(17) 0.0249(4) Uani 1 1 d . . .
C8 C 0.7963(3) 0.66934(19) 0.35853(18) 0.0277(4) Uani 1 1 d . . .
H8 H 0.8200 0.6390 0.2766 0.033 Uiso 1 1 calc R . .
C9 C 0.7749(3) 0.58078(19) 0.44424(18) 0.0280(4) Uani 1 1 d . . .
H9 H 0.7842 0.4905 0.4203 0.034 Uiso 1 1 calc R . .
C10 C 0.7395(3) 0.62819(17) 0.56591(17) 0.0223(4) Uani 1 1 d . . .
C11 C 0.7450(3) 0.34002(18) 0.99642(19) 0.0252(4) Uani 1 1 d . . .
C12 C 0.8162(3) 0.9080(2) 0.31208(19) 0.0287(4) Uani 1 1 d . . .
O5 O 0.6348(2) 1.00048(13) 0.75468(13) 0.0301(3) Uani 1 1 d . . .
H1W H 0.5162 0.9997 0.7184 0.045 Uiso 1 1 d R . .
H2W H 0.6803 1.0626 0.8198 0.045 Uiso 1 1 d R . .
O6 O 0.35503(19) 0.74280(13) 0.71789(13) 0.0282(3) Uani 1 1 d . . .
H3W H 0.3187 0.6975 0.7686 0.042 Uiso 1 1 d R . .
H4W H 0.2914 0.8016 0.7006 0.042 Uiso 1 1 d R . .
O7 O 0.6345(2) 0.85829(16) 0.97410(13) 0.0386(4) Uani 1 1 d . . .
H5W H 0.5160 0.8358 0.9708 0.058 Uiso 1 1 d R . .
H6W H 0.7166 0.8600 1.0431 0.058 Uiso 1 1 d R . .
O8 O 0.9719(2) 0.88658(15) 0.86236(15) 0.0406(4) Uani 1 1 d . . .
H7W H 1.0003 0.9517 0.8290 0.061 Uiso 1 1 d R . .
H8W H 1.0617 0.8553 0.9019 0.061 Uiso 1 1 d R . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ni1 O8 89.79(6) . . ?
O7 Ni1 N2 178.69(6) . . ?
O8 Ni1 N2 89.55(6) . . ?
O7 Ni1 O5 89.91(6) . . ?
O8 Ni1 O5 86.90(6) . . ?
N2 Ni1 O5 91.18(6) . . ?
O7 Ni1 N1 99.21(6) . . ?
O8 Ni1 N1 93.48(6) . . ?
N2 Ni1 N1 79.70(6) . . ?
O5 Ni1 N1 170.87(5) . . ?
O7 Ni1 O6 86.71(5) . . ?
O8 Ni1 O6 175.25(6) . . ?
N2 Ni1 O6 94.01(6) . . ?
O5 Ni1 O6 89.88(5) . . ?
N1 Ni1 O6 90.26(6) . . ?
C1 N1 C5 118.49(15) . . ?
C1 N1 Ni1 127.32(12) . . ?
C5 N1 Ni1 114.18(11) . . ?
C6 N2 C10 118.74(15) . . ?
C6 N2 Ni1 125.59(12) . . ?
C10 N2 Ni1 115.41(11) . . ?
N1 C1 C2 123.21(16) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.73(16) . . ?
C3 C2 C11 121.85(16) . . ?
C1 C2 C11 120.41(16) . . ?
C4 C3 C2 119.64(17) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.34(17) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.57(16) . . ?
N1 C5 C10 115.51(15) . . ?
C4 C5 C10 122.89(16) . . ?
N2 C6 C7 123.12(17) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C8 C7 C6 117.89(16) . . ?
C8 C7 C12 122.32(17) . . ?
C6 C7 C12 119.78(17) . . ?
C9 C8 C7 119.33(17) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 119.35(17) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 121.38(16) . . ?
N2 C10 C5 115.01(15) . . ?
C9 C10 C5 123.57(16) . . ?
O1 C11 O2 124.44(17) . . ?
O1 C11 C2 118.94(16) . . ?
O2 C11 C2 116.61(16) . . ?
O4 C12 O3 125.76(18) . . ?
O4 C12 C7 117.48(17) . . ?
O3 C12 C7 116.76(17) . . ?
Ni1 O5 H1W 109.5 . . ?
Ni1 O5 H2W 116.5 . . ?
H1W O5 H2W 111.8 . . ?
Ni1 O6 H3W 109.5 . . ?
Ni1 O6 H4W 114.6 . . ?
H3W O6 H4W 115.2 . . ?
Ni1 O7 H5W 109.5 . . ?
Ni1 O7 H6W 125.5 . . ?
H5W O7 H6W 117.7 . . ?
Ni1 O8 H7W 109.5 . . ?
Ni1 O8 H8W 131.0 . . ?
H7W O8 H8W 117.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O7 2.0430(14) . ?
Ni1 O8 2.0435(15) . ?
Ni1 N2 2.0564(15) . ?
Ni1 O5 2.0664(14) . ?
Ni1 N1 2.0767(16) . ?
Ni1 O6 2.1329(14) . ?
O1 C11 1.240(2) . ?
O2 C11 1.276(2) . ?
O3 C12 1.258(2) . ?
O4 C12 1.251(2) . ?
N1 C1 1.340(2) . ?
N1 C5 1.358(2) . ?
N2 C6 1.339(2) . ?
N2 C10 1.352(2) . ?
C1 C2 1.395(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(3) . ?
C2 C11 1.513(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.491(2) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(3) . ?
C7 C12 1.516(2) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
O5 H1W 0.8200 . ?
O5 H2W 0.8205 . ?
O6 H3W 0.8200 . ?
O6 H4W 0.8090 . ?
O7 H5W 0.8200 . ?
O7 H6W 0.8007 . ?
O8 H7W 0.8200 . ?
O8 H8W 0.7954 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W O3 0.82 1.89 2.698(2) 170.1 2_676
O5 H2W O2 0.82 1.96 2.7677(19) 168.7 1_565
O6 H3W O1 0.82 1.94 2.7594(19) 177.5 2_667
O6 H4W O3 0.81 2.01 2.778(2) 158.7 2_676
O7 H5W O2 0.82 2.00 2.786(2) 161.3 2_667
O7 H6W O4 0.80 1.91 2.711(2) 173.1 1_556
O8 H7W O4 0.82 2.00 2.809(2) 169.2 2_776
O8 H8W O2 0.80 1.96 2.750(2) 170.1 2_767
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Ni1 N1 C1 -1.82(16) . . . . ?
O8 Ni1 N1 C1 88.53(16) . . . . ?
N2 Ni1 N1 C1 177.44(16) . . . . ?
O5 Ni1 N1 C1 -179.4(3) . . . . ?
O6 Ni1 N1 C1 -88.53(16) . . . . ?
O7 Ni1 N1 C5 176.81(12) . . . . ?
O8 Ni1 N1 C5 -92.84(13) . . . . ?
N2 Ni1 N1 C5 -3.94(12) . . . . ?
O5 Ni1 N1 C5 -0.8(4) . . . . ?
O6 Ni1 N1 C5 90.09(13) . . . . ?
O7 Ni1 N2 C6 -138(2) . . . . ?
O8 Ni1 N2 C6 -78.14(16) . . . . ?
O5 Ni1 N2 C6 8.75(16) . . . . ?
N1 Ni1 N2 C6 -171.76(16) . . . . ?
O6 Ni1 N2 C6 98.71(15) . . . . ?
O7 Ni1 N2 C10 36(3) . . . . ?
O8 Ni1 N2 C10 95.95(13) . . . . ?
O5 Ni1 N2 C10 -177.16(13) . . . . ?
N1 Ni1 N2 C10 2.33(13) . . . . ?
O6 Ni1 N2 C10 -87.20(13) . . . . ?
C5 N1 C1 C2 -0.1(3) . . . . ?
Ni1 N1 C1 C2 178.45(13) . . . . ?
N1 C1 C2 C3 -1.1(3) . . . . ?
N1 C1 C2 C11 -179.73(16) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C11 C2 C3 C4 179.40(17) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C1 N1 C5 C4 1.6(3) . . . . ?
Ni1 N1 C5 C4 -177.12(14) . . . . ?
C1 N1 C5 C10 -176.40(15) . . . . ?
Ni1 N1 C5 C10 4.8(2) . . . . ?
C3 C4 C5 N1 -1.9(3) . . . . ?
C3 C4 C5 C10 175.97(17) . . . . ?
C10 N2 C6 C7 0.3(3) . . . . ?
Ni1 N2 C6 C7 174.22(14) . . . . ?
N2 C6 C7 C8 3.2(3) . . . . ?
N2 C6 C7 C12 -176.29(17) . . . . ?
C6 C7 C8 C9 -3.2(3) . . . . ?
C12 C7 C8 C9 176.20(17) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C6 N2 C10 C9 -3.7(3) . . . . ?
Ni1 N2 C10 C9 -178.24(14) . . . . ?
C6 N2 C10 C5 174.04(16) . . . . ?
Ni1 N2 C10 C5 -0.5(2) . . . . ?
C8 C9 C10 N2 3.5(3) . . . . ?
C8 C9 C10 C5 -174.01(17) . . . . ?
N1 C5 C10 N2 -2.9(2) . . . . ?
C4 C5 C10 N2 179.05(17) . . . . ?
N1 C5 C10 C9 174.76(17) . . . . ?
C4 C5 C10 C9 -3.3(3) . . . . ?
C3 C2 C11 O1 171.14(18) . . . . ?
C1 C2 C11 O1 -10.3(3) . . . . ?
C3 C2 C11 O2 -10.2(3) . . . . ?
C1 C2 C11 O2 168.42(17) . . . . ?
C8 C7 C12 O4 -12.5(3) . . . . ?
C6 C7 C12 O4 166.93(18) . . . . ?
C8 C7 C12 O3 167.88(18) . . . . ?
C6 C7 C12 O3 -12.7(3) . . . . ?
