#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701526.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_7701526
loop_
_publ_author_name
'Gusev, Alexey'
'Nemec, Ivan'
'Herchel, Radovan'
'Riush, Irina'
'Titiš, Ján'
'Boča, Roman'
'Lyssenko, Konstantin'
'Kiskin, Mikhail'
'Eremenko, Igor'
'Linert, Wolfgang'
_publ_section_title
;
 Structural and magnetic characterization of Ni(ii), Co(ii), and Fe(ii)
 binuclear complexes on a bis(pyridyl-triazolyl)alkane basis.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10526
_journal_page_last               10536
_journal_paper_doi               10.1039/c9dt01391a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C16 H18 Co N10 O8'
_chemical_formula_weight         537.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-04 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.266(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2228(6)
_cell_length_b                   10.2158(4)
_cell_length_c                   14.4221(5)
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.222
_cell_measurement_theta_min      2.844
_cell_volume                     2103.98(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  Bruker
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.853
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+2.3782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2175
_reflns_number_total             2413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01391a2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     -i_2yc
_cod_original_sg_symbol_H-M      i_1_2/c_1
_cod_database_code               7701526
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5000 0.43356(3) 0.2500 0.00995(11) Uani 1 2 d S T P
O7 O 0.28172(8) 0.11161(14) 0.36750(9) 0.0181(3) Uani 1 1 d . . .
O8 O 0.42889(9) 0.07145(14) 0.39784(10) 0.0182(3) Uani 1 1 d . . .
O6 O 0.32548(9) 0.01066(14) 0.25805(9) 0.0191(3) Uani 1 1 d . . .
N4 N 0.54907(10) 0.57814(15) 0.35979(10) 0.0129(3) Uani 1 1 d . . .
N5 N 0.56849(10) 0.73021(15) 0.47012(11) 0.0130(3) Uani 1 1 d . . .
H5 H 0.5671 0.8076 0.4964 0.016 Uiso 1 1 calc R U .
O1 O 0.61755(9) 0.40604(17) 0.21678(10) 0.0238(3) Uani 1 1 d D . .
N1 N 0.60519(10) 0.62078(15) 0.52235(11) 0.0134(3) Uani 1 1 d . . .
N8 N 0.34509(10) 0.06445(15) 0.34003(11) 0.0131(3) Uani 1 1 d . . .
N9 N 0.58088(10) 0.32044(15) 0.38384(10) 0.0110(3) Uani 1 1 d . . .
C1 C 0.48545(14) 0.80277(19) 0.29609(13) 0.0202(4) Uani 1 1 d . . .
H1C H 0.4972 0.8910 0.3263 0.024 Uiso 1 1 calc R U .
H1D H 0.4172 0.7863 0.2749 0.024 Uiso 1 1 calc R U .
C2 C 0.66306(13) 0.13453(19) 0.47363(14) 0.0173(4) Uani 1 1 d . . .
H2 H 0.6783 0.0443 0.4738 0.021 Uiso 1 1 calc R U .
C3 C 0.67626(12) 0.34094(19) 0.55582(13) 0.0154(4) Uani 1 1 d . . .
H3 H 0.7003 0.3944 0.6130 0.018 Uiso 1 1 calc R U .
C6 C 0.60465(12) 0.19397(18) 0.38802(13) 0.0137(4) Uani 1 1 d . . .
H6 H 0.5804 0.1426 0.3298 0.016 Uiso 1 1 calc R U .
C10 C 0.53455(12) 0.70446(18) 0.37309(13) 0.0131(4) Uani 1 1 d . . .
C11 C 0.59193(11) 0.53109(18) 0.45272(12) 0.0110(3) Uani 1 1 d . . .
C12 C 0.69875(12) 0.2088(2) 0.55875(14) 0.0175(4) Uani 1 1 d . . .
H12 H 0.7382 0.1698 0.6185 0.021 Uiso 1 1 calc R U .
C13 C 0.61763(11) 0.39248(18) 0.46688(12) 0.0115(3) Uani 1 1 d . . .
H1A H 0.6704(9) 0.399(2) 0.2609(11) 0.017 Uiso 1 1 d D U .
H1B H 0.6209(13) 0.395(2) 0.1608(8) 0.017 Uiso 1 1 d D U .
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
O1 Co1 O1 164.05(10) 2_655 .
O1 Co1 N4 99.38(6) 2_655 2_655
O1 Co1 N4 91.82(6) . 2_655
O1 Co1 N4 91.83(6) 2_655 .
O1 Co1 N4 99.38(6) . .
N4 Co1 N4 90.83(8) 2_655 .
O1 Co1 N9 82.19(5) 2_655 2_655
O1 Co1 N9 89.51(5) . 2_655
N4 Co1 N9 76.45(6) 2_655 2_655
N4 Co1 N9 164.77(6) . 2_655
O1 Co1 N9 89.51(5) 2_655 .
O1 Co1 N9 82.19(5) . .
N4 Co1 N9 164.77(6) 2_655 .
N4 Co1 N9 76.45(6) . .
N9 Co1 N9 117.28(8) 2_655 .
C10 N4 C11 104.31(14) . .
C10 N4 Co1 138.92(12) . .
C11 N4 Co1 114.70(12) . .
C10 N5 N1 110.74(15) . .
C11 N1 N5 102.97(14) . .
O6 N8 O7 120.73(14) . .
O6 N8 O8 120.58(14) . .
O7 N8 O8 118.69(14) . .
C6 N9 C13 117.64(15) . .
C6 N9 Co1 127.00(12) . .
C13 N9 Co1 114.95(12) . .
C10 C1 C1 115.01(16) . 2_655
C12 C2 C6 118.91(18) . .
C13 C3 C12 118.00(17) . .
N9 C6 C2 122.90(17) . .
N4 C10 N5 108.49(16) . .
N4 C10 C1 127.54(16) . .
N5 C10 C1 123.92(16) . .
N1 C11 N4 113.49(16) . .
N1 C11 C13 126.94(16) . .
N4 C11 C13 119.56(15) . .
C2 C12 C3 119.23(17) . .
N9 C13 C3 123.29(17) . .
N9 C13 C11 113.24(15) . .
C3 C13 C11 123.44(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0259(13) 2_655
Co1 O1 2.0260(13) .
Co1 N4 2.1041(15) 2_655
Co1 N4 2.1041(15) .
Co1 N9 2.2205(15) 2_655
Co1 N9 2.2206(14) .
O7 N8 1.2587(19) .
O8 N8 1.2612(19) .
O6 N8 1.2427(19) .
N4 C10 1.334(2) .
N4 C11 1.359(2) .
N5 C10 1.339(2) .
N5 N1 1.356(2) .
N1 C11 1.322(2) .
N9 C6 1.337(2) .
N9 C13 1.351(2) .
C1 C10 1.492(3) .
C1 C1 1.540(4) 2_655
C2 C12 1.384(3) .
C2 C6 1.387(3) .
C3 C13 1.388(2) .
C3 C12 1.390(3) .
C11 C13 1.464(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342643
