#------------------------------------------------------------------------------
#$Date: 2025-08-19 14:52:15 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/71/2217156.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_2217156
loop_
_publ_author_name
'Di-Chang Zhong'
'Gui-Quan Guo'
'Xiao-Hua Zuo'
'Ji-Hua Deng'
'Lin Yuan'
'Rong-Hua Zhu'
_publ_section_title
;
 Bis(2-aminopyridine-κN¹)bis(benzoato-κO)cobalt(II)
;
_journal_coeditor_code           KP2149
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m88
_journal_page_last               m89
_journal_paper_doi               10.1107/S1600536807063933
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C7 H5 O2)2 (C5 H6 N2)2]'
_chemical_formula_moiety         'C24 H22 Co N4 O4'
_chemical_formula_sum            'C24 H22 Co N4 O4'
_chemical_formula_weight         489.39
_chemical_name_systematic
;
Bis(2-aminopyridine-\kN¹)bis(benzoato-\kO)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.7650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0230(9)
_cell_length_b                   11.3787(12)
_cell_length_c                   22.451(2)
_cell_measurement_reflns_used    7256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.35
_cell_volume                     2289.0(4)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19674
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.6259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4198
_reflns_number_total             5288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2149.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_hbond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2288.9(4)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217156
_cod_database_fobs_code          2217156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co Co1 0.29899(3) 0.42895(2) 0.123207(11) 0.04251(10) Uani d U 1
N N1 0.37446(18) 0.31734(14) 0.05834(7) 0.0434(4) Uani d U 1
N N2 0.3314(2) 0.44408(15) -0.02241(8) 0.0520(4) Uani d . 1
H H2A 0.2773 0.4869 -0.0019 0.062 Uiso calc R 1
H H2B 0.3439 0.4640 -0.0584 0.062 Uiso calc R 1
N N3 0.11106(18) 0.33308(14) 0.14242(7) 0.0429(4) Uani d U 1
N N4 0.2282(2) 0.2407(2) 0.22706(9) 0.0745(6) Uani d . 1
H H4A 0.3108 0.2736 0.2208 0.089 Uiso calc R 1
H H4B 0.2254 0.1949 0.2574 0.089 Uiso calc R 1
O O1 0.1750(2) 0.55468(13) 0.06636(7) 0.0651(5) Uani d U 1
O O2 0.2427(2) 0.60479(15) 0.15868(8) 0.0698(5) Uani d U 1
O O3 0.54634(19) 0.51020(15) 0.13357(6) 0.0602(4) Uani d U 1
O O4 0.45109(17) 0.39318(15) 0.19532(6) 0.0566(4) Uani d U 1
C C1 0.5594(2) 0.45573(18) 0.18175(9) 0.0444(4) Uani d U 1
C C2 0.6981(2) 0.4610(2) 0.22510(10) 0.0504(5) Uani d U 1
C C3 0.7083(3) 0.3990(3) 0.27797(11) 0.0690(7) Uani d U 1
H H3 0.6284 0.3539 0.2875 0.083 Uiso calc R 1
C C4 0.8401(4) 0.4045(3) 0.31715(15) 0.0957(10) Uani d U 1
H H4 0.8483 0.3637 0.3533 0.115 Uiso calc R 1
C C5 0.9565(4) 0.4697(4) 0.30237(19) 0.1039(11) Uani d U 1
H H5 1.0446 0.4716 0.3284 0.125 Uiso calc R 1
C C6 0.9476(3) 0.5316(4) 0.2510(2) 0.1015(11) Uani d U 1
H H6 1.0283 0.5765 0.2421 0.122 Uiso calc R 1
C C7 0.8173(3) 0.5283(3) 0.21134(14) 0.0760(7) Uani d U 1
H H7 0.8102 0.5710 0.1758 0.091 Uiso calc R 1
C C8 0.1784(2) 0.62950(18) 0.10788(10) 0.0520(5) Uani d U 1
C C9 0.1044(2) 0.74580(18) 0.09538(10) 0.0499(5) Uani d U 1
C C10 0.1555(3) 0.8438(2) 0.12792(12) 0.0667(6) Uani d U 1
H H10 0.2364 0.8373 0.1575 0.080 Uiso calc R 1
C C11 0.0872(4) 0.9512(2) 0.11675(15) 0.0842(8) Uani d U 1
H H11 0.1236 1.0173 0.1381 0.101 Uiso calc R 1
C C12 -0.0346(4) 0.9607(3) 0.07410(16) 0.0886(9) Uani d U 1
H H12 -0.0813 1.0331 0.0670 0.106 Uiso calc R 1
C C13 -0.0872(4) 0.8644(3) 0.04219(15) 0.0880(8) Uani d U 1
H H13 -0.1706 0.8709 0.0138 0.106 Uiso calc R 1
C C14 -0.0171(3) 0.7572(2) 0.05190(12) 0.0696(7) Uani d U 1
H H14 -0.0515 0.6923 0.0292 0.084 Uiso calc R 1
C C15 -0.0147(2) 0.3464(2) 0.10357(10) 0.0529(5) Uani d U 1
H H15 -0.0106 0.3956 0.0707 0.063 Uiso calc R 1
C C16 -0.1465(3) 0.2924(2) 0.10970(12) 0.0634(6) Uani d U 1
H H16 -0.2295 0.3033 0.0815 0.076 Uiso calc R 1
C C17 -0.1537(3) 0.2207(2) 0.15906(12) 0.0643(6) Uani d U 1
H H17 -0.2426 0.1834 0.1648 0.077 Uiso calc R 1
C C18 -0.0309(3) 0.2052(2) 0.19887(11) 0.0594(6) Uani d U 1
H H18 -0.0353 0.1578 0.2324 0.071 Uiso calc R 1
C C19 0.1036(2) 0.26105(18) 0.18948(9) 0.0479(5) Uani d U 1
C C20 0.3961(2) 0.34636(17) 0.00178(8) 0.0426(4) Uani d U 1
C C21 0.4848(3) 0.27532(19) -0.03144(10) 0.0532(5) Uani d U 1
H H21 0.5028 0.2980 -0.0697 0.064 Uiso calc R 1
C C22 0.5438(3) 0.1739(2) -0.00744(11) 0.0610(6) Uani d U 1
H H22 0.6025 0.1268 -0.0291 0.073 Uiso calc R 1
C C23 0.5157(3) 0.1407(2) 0.05002(11) 0.0614(6) Uani d U 1
H H23 0.5525 0.0704 0.0669 0.074 Uiso calc R 1
C C24 0.4331(3) 0.21426(19) 0.08048(10) 0.0548(5) Uani d U 1
H H24 0.4156 0.1926 0.1190 0.066 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
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'
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_publ_flag
O4 Co1 N3 102.55(6) y
O4 Co1 N1 100.77(7) y
N3 Co1 N1 99.40(6) y
O4 Co1 O1 149.63(7) ?
N3 Co1 O1 95.25(7) y
N1 Co1 O1 100.34(6) y
O4 Co1 O2 93.20(7) y
N3 Co1 O2 99.72(7) y
N1 Co1 O2 153.21(7) y
O1 Co1 O2 59.31(6) y
O4 Co1 O3 57.88(5) y
N3 Co1 O3 160.43(6) y
N1 Co1 O3 85.79(6) y
O1 Co1 O3 102.40(6) y
O2 Co1 O3 82.44(6) y
C20 N1 C24 117.60(18) ?
C20 N1 Co1 126.75(13) ?
C24 N1 Co1 114.33(13) ?
C20 N2 H2A 120.0 ?
C20 N2 H2B 120.0 ?
H2A N2 H2B 120.0 ?
C19 N3 C15 117.26(17) ?
C19 N3 Co1 126.38(14) ?
C15 N3 Co1 116.35(13) ?
C19 N4 H4A 120.0 ?
C19 N4 H4B 120.0 ?
H4A N4 H4B 120.0 ?
C8 O1 Co1 92.57(15) ?
C8 O2 Co1 88.66(13) ?
C1 O3 Co1 83.32(13) ?
C1 O4 Co1 99.33(12) ?
O3 C1 O4 119.41(19) ?
O3 C1 C2 122.31(19) ?
O4 C1 C2 118.28(18) ?
C3 C2 C7 120.1(2) ?
C3 C2 C1 120.5(2) ?
C7 C2 C1 119.4(2) ?
C2 C3 C4 119.1(3) ?
C2 C3 H3 120.4 ?
C4 C3 H3 120.4 ?
C5 C4 C3 119.8(4) ?
C5 C4 H4 120.1 ?
C3 C4 H4 120.1 ?
C4 C5 C6 121.7(3) ?
C4 C5 H5 119.1 ?
C6 C5 H5 119.2 ?
C5 C6 C7 119.7(3) ?
C5 C6 H6 120.1 ?
C7 C6 H6 120.1 ?
C2 C7 C6 119.5(3) ?
C2 C7 H7 120.2 ?
C6 C7 H7 120.2 ?
O2 C8 O1 119.5(2) ?
O2 C8 C9 121.34(19) ?
O1 C8 C9 119.2(2) ?
C10 C9 C14 118.9(2) ?
C10 C9 C8 120.1(2) ?
C14 C9 C8 121.0(2) ?
C11 C10 C9 120.3(3) ?
C11 C10 H10 119.8 ?
C9 C10 H10 119.8 ?
C12 C11 C10 120.1(3) ?
C12 C11 H11 120.0 ?
C10 C11 H11 120.0 ?
C13 C12 C11 120.2(3) ?
C13 C12 H12 119.9 ?
C11 C12 H12 119.9 ?
C12 C13 C14 120.2(3) ?
C12 C13 H13 119.9 ?
C14 C13 H13 119.9 ?
C13 C14 C9 120.3(3) ?
C13 C14 H14 119.8 ?
C9 C14 H14 119.8 ?
N3 C15 C16 124.0(2) ?
N3 C15 H15 118.0 ?
C16 C15 H15 118.0 ?
C15 C16 C17 118.2(2) ?
C15 C16 H16 120.9 ?
C17 C16 H16 120.9 ?
C18 C17 C16 119.7(2) ?
C18 C17 H17 120.2 ?
C16 C17 H17 120.2 ?
C17 C18 C19 119.8(2) ?
C17 C18 H18 120.1 ?
C19 C18 H18 120.1 ?
N4 C19 N3 118.84(18) ?
N4 C19 C18 120.1(2) ?
N3 C19 C18 121.1(2) ?
N2 C20 N1 118.69(18) ?
N2 C20 C21 120.54(18) ?
N1 C20 C21 120.77(19) ?
C22 C21 C20 119.9(2) ?
C22 C21 H21 120.1 ?
C20 C21 H21 120.1 ?
C21 C22 C23 119.5(2) ?
C21 C22 H22 120.3 ?
C23 C22 H22 120.3 ?
C24 C23 C22 118.0(2) ?
C24 C23 H23 121.0 ?
C22 C23 H23 121.0 ?
C23 C24 N1 124.2(2) ?
C23 C24 H24 117.9 ?
N1 C24 H24 117.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 2.0364(15) y
Co1 N3 2.1033(16) y
Co1 N1 2.1050(16) y
Co1 O1 2.1426(18) y
Co1 O2 2.2340(17) y
Co1 O3 2.4016(17) y
N1 C20 1.348(2) ?
N1 C24 1.357(3) ?
N2 C20 1.341(3) ?
N2 H2A 0.8600 ?
N2 H2B 0.8600 ?
N3 C19 1.345(3) ?
N3 C15 1.356(3) ?
N4 C19 1.344(3) ?
N4 H4A 0.8600 ?
N4 H4B 0.8600 ?
O1 C8 1.260(3) y
O2 C8 1.249(3) y
O3 C1 1.240(2) y
O4 C1 1.274(2) y
C1 C2 1.493(3) ?
C2 C3 1.375(3) ?
C2 C7 1.385(3) ?
C3 C4 1.395(4) ?
C3 H3 0.9300 ?
C4 C5 1.359(6) ?
C4 H4 0.9300 ?
C5 C6 1.345(5) ?
C5 H5 0.9300 ?
C6 C7 1.389(4) ?
C6 H6 0.9300 ?
C7 H7 0.9300 ?
C8 C9 1.494(3) ?
C9 C10 1.383(3) ?
C9 C14 1.386(3) ?
C10 C11 1.378(4) ?
C10 H10 0.9300 ?
C11 C12 1.374(4) ?
C11 H11 0.9300 ?
C12 C13 1.364(5) ?
C12 H12 0.9300 ?
C13 C14 1.379(4) ?
C13 H13 0.9300 ?
C14 H14 0.9300 ?
C15 C16 1.360(3) ?
C15 H15 0.9300 ?
C16 C17 1.384(4) ?
C16 H16 0.9300 ?
C17 C18 1.350(4) ?
C17 H17 0.9300 ?
C18 C19 1.408(3) ?
C18 H18 0.9300 ?
C20 C21 1.411(3) ?
C21 C22 1.355(3) ?
C21 H21 0.9300 ?
C22 C23 1.396(3) ?
C22 H22 0.9300 ?
C23 C24 1.358(3) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
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
_geom_hbond_publ_flag
N2 H2A O1 1_555 0.86 2.03 2.866(2) 163 y
N2 H2B O3 3_665 0.86 2.07 2.891(2) 158 y
N4 H4A O4 1_555 0.86 1.99 2.810(2) 160 y
N4 H4B O2 2_545 0.86 2.14 2.980(2) 167 y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139074046
