#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102719.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_8102719
loop_
_publ_author_name
'Zhaoxun Lian'
'Ning Zhao'
'Ping Liu'
_publ_section_title
;
 Crystal structure of pentaaqua(pyridine-3-carboxamide-N)cobalt(II)
 1,5-naphthalenedisulfonate monohydrate, [Co(H2O)5(C6H6N2O)](C10H6S2O6)
 · H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              371
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C16 H24 Co N2 O13 S2'
_chemical_formula_weight         575.42
_chemical_name_systematic
;
penta-aqua-(pyridine-3-carboxamide-N)cobalt(ii) 1,5-Naphthalenedisulfonate 
monohydrate

;
_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
_cell_angle_alpha                95.579(2)
_cell_angle_beta                 106.855(2)
_cell_angle_gamma                94.513(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9544(11)
_cell_length_b                   10.2775(12)
_cell_length_c                   11.6748(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1130.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.069
_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     319
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0286
_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)+(0.0501P)²+0.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                3513
_reflns_number_total             3933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2998.cff
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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               8102719
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
Co1 Co 0.25402(3) 0.48033(3) 0.23573(2) 0.02467(10) Uani 1 1 d . . .
S1 S 0.34085(7) 0.03324(5) 0.22518(5) 0.03753(16) Uani 1 1 d . . .
S2 S 0.16831(5) 0.31359(5) 0.58452(4) 0.02320(13) Uani 1 1 d . . .
O1 O 0.4353(2) 0.14800(16) 0.29440(15) 0.0458(4) Uani 1 1 d . . .
O2 O 0.1927(2) 0.04979(17) 0.20916(17) 0.0499(5) Uani 1 1 d . . .
O3 O 0.3812(2) -0.08819(17) 0.27277(17) 0.0525(5) Uani 1 1 d . . .
O4 O 0.31590(15) 0.35722(14) 0.59813(13) 0.0319(3) Uani 1 1 d . . .
O5 O 0.07277(15) 0.36920(14) 0.48635(13) 0.0327(3) Uani 1 1 d . . .
O6 O 0.13305(15) 0.33551(14) 0.69698(13) 0.0319(3) Uani 1 1 d . . .
O7 O 0.84730(16) 0.36296(18) 0.12663(16) 0.0452(4) Uani 1 1 d . . .
OW1 O 0.11627(16) 0.30946(15) 0.17304(16) 0.0417(4) Uani 1 1 d . . .
H1A H 0.1270 0.2252 0.1777 0.086(12) Uiso 1 1 d R . .
H1B H 0.0277 0.3170 0.1607 0.049(8) Uiso 1 1 d R . .
OW2 O 0.37739(16) 0.38817(15) 0.37778(14) 0.0337(3) Uani 1 1 d . . .
H2A H 0.3866 0.3052 0.3590 0.057(8) Uiso 1 1 d R . .
H2B H 0.3692 0.3930 0.4456 0.054(9) Uiso 1 1 d R . .
OW3 O 0.13423(17) 0.58177(16) 0.10311(14) 0.0400(4) Uani 1 1 d . . .
H3A H 0.1003 0.6532 0.1206 0.077(11) Uiso 1 1 d R . .
H3B H 0.1385 0.5908 0.0314 0.076(11) Uiso 1 1 d R . .
OW4 O 0.39411(17) 0.65127(15) 0.30275(17) 0.0447(4) Uani 1 1 d . . .
H4A H 0.4837 0.6566 0.3291 0.057(9) Uiso 1 1 d R . .
H4B H 0.3811 0.7366 0.2924 0.081(11) Uiso 1 1 d R . .
OW5 O 0.13088(16) 0.54812(15) 0.34446(14) 0.0347(4) Uani 1 1 d . . .
H5A H 0.1217 0.4950 0.3980 0.054(8) Uiso 1 1 d R . .
H5B H 0.0414 0.5678 0.3142 0.085(12) Uiso 1 1 d R . .
OW6 O 0.0222(2) 0.79691(19) 0.16535(17) 0.0517(5) Uani 1 1 d . . .
H6A H 0.0771 0.8794 0.1842 0.109(14) Uiso 1 1 d R . .
H6B H -0.0406 0.7907 0.2095 0.095(13) Uiso 1 1 d R . .
N1 N 0.37963(17) 0.40519(16) 0.12983(15) 0.0251(4) Uani 1 1 d . . .
N2 N 0.7940(2) 0.32775(19) 0.29570(17) 0.0388(5) Uani 1 1 d . . .
H2C H 0.8810 0.3241 0.3348 0.047 Uiso 1 1 calc R . .
H2D H 0.7298 0.3180 0.3310 0.047 Uiso 1 1 calc R . .
C1 C 0.5176(2) 0.39898(19) 0.18165(18) 0.0241(4) Uani 1 1 d . . .
H1 H 0.5554 0.4264 0.2639 0.029 Uiso 1 1 calc R . .
C2 C 0.6065(2) 0.35397(19) 0.11904(18) 0.0237(4) Uani 1 1 d . . .
C3 C 0.5510(2) 0.3161(2) -0.00465(19) 0.0283(4) Uani 1 1 d . . .
H3 H 0.6084 0.2876 -0.0500 0.034 Uiso 1 1 calc R . .
C4 C 0.4094(2) 0.3218(2) -0.05834(19) 0.0298(5) Uani 1 1 d . . .
H4 H 0.3696 0.2967 -0.1408 0.036 Uiso 1 1 calc R . .
C5 C 0.3270(2) 0.3651(2) 0.01134(19) 0.0291(5) Uani 1 1 d . . .
H5 H 0.2309 0.3666 -0.0256 0.035 Uiso 1 1 calc R . .
C6 C 0.7589(2) 0.3484(2) 0.18128(19) 0.0289(5) Uani 1 1 d . . .
C7 C 0.3604(2) 0.0181(2) 0.07729(19) 0.0314(5) Uani 1 1 d . . .
C8 C 0.2409(3) 0.0116(2) -0.0194(2) 0.0408(6) Uani 1 1 d . . .
H8 H 0.1534 0.0180 -0.0068 0.049 Uiso 1 1 calc R . .
C9 C 0.2512(3) -0.0044(2) -0.1371(2) 0.0426(6) Uani 1 1 d . . .
H9 H 0.1699 -0.0088 -0.2022 0.051 Uiso 1 1 calc R . .
C10 C 0.4959(2) 0.00822(19) 0.06067(18) 0.0294(5) Uani 1 1 d . . .
C11 C 0.6219(3) 0.0138(2) 0.1577(2) 0.0356(5) Uani 1 1 d . . .
H11 H 0.6177 0.0240 0.2366 0.043 Uiso 1 1 calc R . .
C12 C 0.1441(2) 0.14042(19) 0.54194(17) 0.0236(4) Uani 1 1 d . . .
C13 C 0.2586(2) 0.0786(2) 0.53556(19) 0.0282(4) Uani 1 1 d . . .
H13 H 0.3466 0.1270 0.5528 0.034 Uiso 1 1 calc R . .
C14 C 0.2436(2) -0.0580(2) 0.50308(19) 0.0292(5) Uani 1 1 d . . .
H14 H 0.3219 -0.0998 0.4988 0.035 Uiso 1 1 calc R . .
C15 C 0.0066(2) 0.06956(19) 0.51645(17) 0.0233(4) Uani 1 1 d . . .
C16 C -0.1153(2) 0.1299(2) 0.52218(18) 0.0260(4) Uani 1 1 d . . .
H16 H -0.1073 0.2204 0.5436 0.031 Uiso 1 1 calc 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
OW1 Co1 OW3 92.30(7) . . ?
OW1 Co1 OW4 178.73(7) . . ?
OW3 Co1 OW4 88.82(7) . . ?
OW1 Co1 OW2 90.41(6) . . ?
OW3 Co1 OW2 176.46(6) . . ?
OW4 Co1 OW2 88.44(6) . . ?
OW1 Co1 OW5 90.72(6) . . ?
OW3 Co1 OW5 86.70(6) . . ?
OW4 Co1 OW5 88.75(7) . . ?
OW2 Co1 OW5 90.99(6) . . ?
OW1 Co1 N1 88.14(6) . . ?
OW3 Co1 N1 95.34(6) . . ?
OW4 Co1 N1 92.35(7) . . ?
OW2 Co1 N1 87.03(6) . . ?
OW5 Co1 N1 177.70(6) . . ?
O3 S1 O2 113.10(11) . . ?
O3 S1 O1 112.21(12) . . ?
O2 S1 O1 112.36(11) . . ?
O3 S1 C7 105.50(10) . . ?
O2 S1 C7 105.90(11) . . ?
O1 S1 C7 107.13(10) . . ?
O6 S2 O5 112.49(9) . . ?
O6 S2 O4 112.79(9) . . ?
O5 S2 O4 111.56(9) . . ?
O6 S2 C12 106.50(9) . . ?
O5 S2 C12 106.32(9) . . ?
O4 S2 C12 106.65(9) . . ?
Co1 OW1 H1A 132.9 . . ?
Co1 OW1 H1B 116.7 . . ?
H1A OW1 H1B 107.1 . . ?
Co1 OW2 H2A 115.4 . . ?
Co1 OW2 H2B 124.5 . . ?
H2A OW2 H2B 105.3 . . ?
Co1 OW3 H3A 122.1 . . ?
Co1 OW3 H3B 130.7 . . ?
H3A OW3 H3B 101.2 . . ?
Co1 OW4 H4A 127.0 . . ?
Co1 OW4 H4B 129.9 . . ?
H4A OW4 H4B 101.1 . . ?
Co1 OW5 H5A 113.9 . . ?
Co1 OW5 H5B 123.5 . . ?
H5A OW5 H5B 101.8 . . ?
H6A OW6 H6B 111.7 . . ?
C5 N1 C1 117.54(17) . . ?
C5 N1 Co1 122.69(13) . . ?
C1 N1 Co1 119.77(13) . . ?
C6 N2 H2C 120.0 . . ?
C6 N2 H2D 120.0 . . ?
H2C N2 H2D 120.0 . . ?
N1 C1 C2 123.30(18) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.44(18) . . ?
C1 C2 C6 121.08(18) . . ?
C3 C2 C6 120.46(18) . . ?
C4 C3 C2 118.56(19) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.37(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.75(19) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O7 C6 N2 122.4(2) . . ?
O7 C6 C2 120.36(19) . . ?
N2 C6 C2 117.23(19) . . ?
C8 C7 C10 121.3(2) . . ?
C8 C7 S1 118.05(18) . . ?
C10 C7 S1 120.60(17) . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C11 C9 C8 121.1(2) 2_655 . ?
C11 C9 H9 119.4 2_655 . ?
C8 C9 H9 119.4 . . ?
C11 C10 C7 123.2(2) . . ?
C11 C10 C10 118.8(3) . 2_655 ?
C7 C10 C10 118.0(2) . 2_655 ?
C9 C11 C10 121.0(2) 2_655 . ?
C9 C11 H11 119.5 2_655 . ?
C10 C11 H11 119.5 . . ?
C13 C12 C15 121.87(18) . . ?
C13 C12 S2 118.47(15) . . ?
C15 C12 S2 119.66(15) . . ?
C12 C13 C14 120.00(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C16 C14 C13 120.48(19) 2_556 . ?
C16 C14 H14 119.8 2_556 . ?
C13 C14 H14 119.8 . . ?
C16 C15 C15 119.0(2) . 2_556 ?
C16 C15 C12 123.73(18) . . ?
C15 C15 C12 117.3(2) 2_556 . ?
C14 C16 C15 121.37(19) 2_556 . ?
C14 C16 H16 119.3 2_556 . ?
C15 C16 H16 119.3 . . ?
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
Co1 OW1 2.0709(16) . ?
Co1 OW3 2.0845(15) . ?
Co1 OW4 2.0876(16) . ?
Co1 OW2 2.1126(15) . ?
Co1 OW5 2.1129(15) . ?
Co1 N1 2.1333(17) . ?
S1 O3 1.4532(17) . ?
S1 O2 1.4577(19) . ?
S1 O1 1.4588(19) . ?
S1 C7 1.786(2) . ?
S2 O6 1.4560(15) . ?
S2 O5 1.4579(15) . ?
S2 O4 1.4601(15) . ?
S2 C12 1.779(2) . ?
O7 C6 1.236(3) . ?
OW1 H1A 0.8859 . ?
OW1 H1B 0.8620 . ?
OW2 H2A 0.8781 . ?
OW2 H2B 0.8162 . ?
OW3 H3A 0.8626 . ?
OW3 H3B 0.8637 . ?
OW4 H4A 0.8503 . ?
OW4 H4B 0.9106 . ?
OW5 H5A 0.8883 . ?
OW5 H5B 0.9054 . ?
OW6 H6A 0.9416 . ?
OW6 H6B 0.9209 . ?
N1 C5 1.339(3) . ?
N1 C1 1.341(3) . ?
N2 C6 1.322(3) . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
C1 C2 1.380(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(3) . ?
C2 C6 1.489(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.374(3) . ?
C7 C10 1.427(3) . ?
C8 C9 1.402(3) . ?
C8 H8 0.9300 . ?
C9 C11 1.362(3) 2_655 ?
C9 H9 0.9300 . ?
C10 C11 1.419(3) . ?
C10 C10 1.437(4) 2_655 ?
C11 C9 1.362(3) 2_655 ?
C11 H11 0.9300 . ?
C12 C13 1.364(3) . ?
C12 C15 1.435(3) . ?
C13 C14 1.403(3) . ?
C13 H13 0.9300 . ?
C14 C16 1.362(3) 2_556 ?
C14 H14 0.9300 . ?
C15 C16 1.421(3) . ?
C15 C15 1.430(4) 2_556 ?
C16 C14 1.362(3) 2_556 ?
C16 H16 0.9300 . ?
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
N2 H2C O5 0.86 2.18 2.981(2) 155.9 1_655
OW1 H1A O2 0.89 2.00 2.869(2) 167.9 .
OW1 H1B O7 0.86 1.83 2.686(2) 169.4 1_455
OW2 H2A O1 0.88 1.87 2.731(2) 164.4 .
OW2 H2B O4 0.82 2.06 2.852(2) 164.5 .
OW3 H3A OW6 0.86 1.82 2.684(2) 175.4 .
OW3 H3B O7 0.86 1.99 2.849(2) 172.4 2_665
OW4 H4A O4 0.85 1.95 2.793(2) 170.5 2_666
OW5 H5A O5 0.89 1.85 2.728(2) 169.1 .
OW4 H4B O3 0.91 1.84 2.742(2) 172.0 1_565
OW5 H5B O6 0.91 2.05 2.905(2) 158.0 2_566
OW6 H6A O2 0.94 1.97 2.905(3) 175.0 1_565
OW6 H6B O6 0.92 2.10 2.891(2) 143.9 2_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344225
