#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022323.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_7022323
loop_
_publ_author_name
'Zheng, Yan-Zhen'
'Qin, Lei'
'Zheng, Zhiping'
'Xue, Wei'
'Chen, Xiao-Ming'
_publ_section_title
;
 Assembly of alternating spin-chains with magnetically anisotropic
 cobalt(II) dimers.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1770
_journal_page_last               1777
_journal_paper_doi               10.1039/c2dt32362a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C14 H16 Co N4 O4'
_chemical_formula_weight         363.24
_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                86.800(2)
_cell_angle_beta                 74.598(2)
_cell_angle_gamma                78.731(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9274(12)
_cell_length_b                   9.6236(14)
_cell_length_c                   11.0373(16)
_cell_measurement_temperature    291(2)
_cell_volume                     796.1(2)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6173
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0376
_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)+(0.0552P)²+0.1212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2739
_reflns_number_total             3074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32362a.txt
_cod_data_source_block           1
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022323
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 0.80250(4) 0.19262(3) -0.11738(3) 0.02874(13) Uani 1 1 d . . .
O1 O 0.8325(2) 0.14984(18) 0.05370(16) 0.0401(4) Uani 1 1 d . B .
O2 O 0.9943(2) -0.06578(16) 0.22560(16) 0.0355(4) Uani 1 1 d . . .
O6 O 0.6357(3) 0.3482(2) 0.08034(19) 0.0531(5) Uani 1 1 d . B .
O7 O 1.1250(2) 0.12153(17) 0.19911(19) 0.0462(5) Uani 1 1 d . B .
N1 N 0.5606(2) 0.1822(2) -0.13404(18) 0.0320(4) Uani 1 1 d . . .
N2 N 0.3152(4) 0.1145(3) -0.1328(3) 0.0592(8) Uani 1 1 d . . .
N3 N 0.8666(3) 0.37444(19) -0.20122(19) 0.0343(5) Uani 1 1 d . . .
N4 N 0.9009(3) 0.5940(2) -0.2334(2) 0.0473(6) Uani 1 1 d . . .
C1 C 0.7010(3) 0.2332(2) 0.2628(2) 0.0364(6) Uani 1 1 d . B .
C2 C 0.8199(3) 0.1496(2) 0.3127(2) 0.0332(5) Uani 1 1 d . B .
C3 C 0.7950(4) 0.1299(4) 0.4519(3) 0.0603(9) Uani 1 1 d . . .
H3A H 0.9061 0.1332 0.4720 0.072 Uiso 1 1 calc R A 1
H3B H 0.7664 0.0370 0.4757 0.072 Uiso 1 1 calc R A 1
C4 C 0.6472(10) 0.2428(12) 0.5288(5) 0.065(2) Uani 0.625(15) 1 d PD B 1
H4A H 0.6169 0.2145 0.6165 0.078 Uiso 0.625(15) 1 calc PR B 1
H4B H 0.6875 0.3324 0.5231 0.078 Uiso 0.625(15) 1 calc PR B 1
C5 C 0.4868(15) 0.2584(16) 0.4771(13) 0.080(3) Uani 0.625(15) 1 d PD B 1
H5A H 0.3873 0.3217 0.5299 0.097 Uiso 0.625(15) 1 calc PR B 1
H5B H 0.4530 0.1669 0.4764 0.097 Uiso 0.625(15) 1 calc PR B 1
C4' C 0.587(2) 0.1682(16) 0.5240(10) 0.074(4) Uani 0.375(15) 1 d PD B 2
H4'A H 0.5233 0.1004 0.5037 0.088 Uiso 0.375(15) 1 calc PR B 2
H4'B H 0.5716 0.1675 0.6143 0.088 Uiso 0.375(15) 1 calc PR B 2
C5' C 0.520(3) 0.3148(14) 0.479(2) 0.072(5) Uani 0.375(15) 1 d PD B 2
H5'A H 0.3977 0.3466 0.5260 0.087 Uiso 0.375(15) 1 calc PR B 2
H5'B H 0.5906 0.3798 0.4964 0.087 Uiso 0.375(15) 1 calc PR B 2
C6 C 0.5311(4) 0.3181(4) 0.3433(3) 0.0587(8) Uani 1 1 d . . .
H6A H 0.4337 0.3163 0.3059 0.070 Uiso 1 1 calc R B 1
H6B H 0.5443 0.4158 0.3461 0.070 Uiso 1 1 calc R B 1
C7 C 0.7243(3) 0.2478(3) 0.1247(2) 0.0358(5) Uani 1 1 d . . .
C8 C 0.9932(3) 0.0658(2) 0.2374(2) 0.0310(5) Uani 1 1 d . . .
C9 C 0.8223(3) 0.5038(3) -0.1545(3) 0.0431(6) Uani 1 1 d . . .
H9A H 0.7455 0.5282 -0.0759 0.052 Uiso 1 1 calc R . .
C10 C 1.0008(5) 0.5215(3) -0.3370(3) 0.0623(9) Uani 1 1 d . . .
H10A H 1.0709 0.5579 -0.4084 0.075 Uiso 1 1 calc R . .
C11 C 0.9793(4) 0.3860(3) -0.3169(3) 0.0564(8) Uani 1 1 d . . .
H11A H 1.0329 0.3120 -0.3731 0.068 Uiso 1 1 calc R . .
C12 C 0.4851(3) 0.0726(3) -0.1371(3) 0.0403(6) Uani 1 1 d . . .
H12A H 0.5437 -0.0214 -0.1417 0.048 Uiso 1 1 calc R . .
C13 C 0.2773(4) 0.2573(4) -0.1276(3) 0.0622(9) Uani 1 1 d . . .
H13A H 0.1674 0.3150 -0.1242 0.075 Uiso 1 1 calc R . .
C14 C 0.4283(3) 0.2998(3) -0.1284(3) 0.0431(6) Uani 1 1 d . . .
H14A H 0.4418 0.3933 -0.1257 0.052 Uiso 1 1 calc R . .
H4 H 0.894(4) 0.669(4) -0.226(3) 0.062(11) Uiso 1 1 d . . .
H2 H 0.262(4) 0.070(4) -0.132(3) 0.049(10) Uiso 1 1 d . . .
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'
Co Co 0.3494 0.9721 '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'
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
O2 Co1 O1 103.74(7) 2_755 .
O2 Co1 N1 116.78(7) 2_755 .
O1 Co1 N1 113.80(8) . .
O2 Co1 N3 95.66(7) 2_755 .
O1 Co1 N3 118.45(8) . .
N1 Co1 N3 107.44(8) . .
C7 O1 Co1 106.04(15) . .
C8 O2 Co1 122.40(15) . 2_755
C12 N1 C14 105.7(2) . .
C12 N1 Co1 130.96(17) . .
C14 N1 Co1 122.88(16) . .
C12 N2 C13 108.3(3) . .
C12 N2 H2 123(3) . .
C13 N2 H2 129(3) . .
C9 N3 C11 105.1(2) . .
C9 N3 Co1 128.64(18) . .
C11 N3 Co1 126.10(17) . .
C9 N4 C10 107.7(2) . .
C9 N4 H4 129(3) . .
C10 N4 H4 123(3) . .
C2 C1 C7 122.5(2) . .
C2 C1 C6 121.9(2) . .
C7 C1 C6 115.5(2) . .
C1 C2 C3 123.1(2) . .
C1 C2 C8 124.3(2) . .
C3 C2 C8 112.7(2) . .
C2 C3 C4 112.8(3) . .
C2 C3 C4' 110.2(5) . .
C4 C3 C4' 35.0(4) . .
C2 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
C4' C3 H3A 135.6 . .
C2 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
C4' C3 H3B 77.9 . .
H3A C3 H3B 107.8 . .
C5 C4 C3 108.4(9) . .
C5 C4 H4A 110.0 . .
C3 C4 H4A 110.0 . .
C5 C4 H4B 110.0 . .
C3 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
C4 C5 C6 109.4(8) . .
C4 C5 H5A 109.8 . .
C6 C5 H5A 109.8 . .
C4 C5 H5B 109.8 . .
C6 C5 H5B 109.8 . .
H5A C5 H5B 108.2 . .
C5' C4' C3 105.9(15) . .
C5' C4' H4'A 110.6 . .
C3 C4' H4'A 110.6 . .
C5' C4' H4'B 110.6 . .
C3 C4' H4'B 110.6 . .
H4'A C4' H4'B 108.7 . .
C6 C5' C4' 112.1(15) . .
C6 C5' H5'A 109.2 . .
C4' C5' H5'A 109.2 . .
C6 C5' H5'B 109.2 . .
C4' C5' H5'B 109.2 . .
H5'A C5' H5'B 107.9 . .
C5' C6 C1 114.5(8) . .
C5' C6 C5 25.0(7) . .
C1 C6 C5 111.2(6) . .
C5' C6 H6A 126.2 . .
C1 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
C5' C6 H6B 85.5 . .
C1 C6 H6B 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
O6 C7 O1 121.1(2) . .
O6 C7 C1 120.8(2) . .
O1 C7 C1 118.0(2) . .
O7 C8 O2 124.1(2) . .
O7 C8 C2 120.6(2) . .
O2 C8 C2 115.1(2) . .
N4 C9 N3 111.4(2) . .
N4 C9 H9A 124.3 . .
N3 C9 H9A 124.3 . .
C11 C10 N4 106.5(3) . .
C11 C10 H10A 126.8 . .
N4 C10 H10A 126.8 . .
C10 C11 N3 109.4(3) . .
C10 C11 H11A 125.3 . .
N3 C11 H11A 125.3 . .
N1 C12 N2 110.6(2) . .
N1 C12 H12A 124.7 . .
N2 C12 H12A 124.7 . .
C14 C13 N2 106.7(3) . .
C14 C13 H13A 126.6 . .
N2 C13 H13A 126.6 . .
C13 C14 N1 108.7(2) . .
C13 C14 H14A 125.6 . .
N1 C14 H14A 125.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.9707(16) 2_755
Co1 O1 1.9761(17) .
Co1 N1 1.9967(19) .
Co1 N3 2.0231(19) .
O1 C7 1.284(3) .
O2 C8 1.278(3) .
O2 Co1 1.9707(16) 2_755
O6 C7 1.238(3) .
O7 C8 1.231(3) .
N1 C12 1.316(3) .
N1 C14 1.375(3) .
N2 C12 1.318(4) .
N2 C13 1.349(4) .
N2 H2 0.65(3) .
N3 C9 1.321(3) .
N3 C11 1.363(3) .
N4 C9 1.318(3) .
N4 C10 1.347(4) .
N4 H4 0.72(3) .
C1 C2 1.330(3) .
C1 C7 1.488(3) .
C1 C6 1.512(3) .
C2 C3 1.502(4) .
C2 C8 1.505(3) .
C3 C4 1.533(7) .
C3 C4' 1.606(14) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.506(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.531(15) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4' C5' 1.511(9) .
C4' H4'A 0.9700 .
C4' H4'B 0.9700 .
C5' C6 1.48(2) .
C5' H5'A 0.9700 .
C5' H5'B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C9 H9A 0.9300 .
C10 C11 1.346(4) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.336(4) .
C13 H13A 0.9300 .
C14 H14A 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
N4 H4 O7 0.72(3) 2.03(3) 2.745(3) 178(4) 2_765
N2 H2 O1 0.65(3) 2.42(3) 2.996(4) 148(4) 2_655
N2 H2 O2 0.65(3) 2.52(3) 3.021(3) 135(4) 2_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159956
