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#$Date: 2025-02-01 16:06:44 +0200 (Sat, 01 Feb 2025) $
#$Revision: 297563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573829.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_1573829
loop_
_publ_author_name
'Maximilian H. Pohle'
'Thomas Lohmiller'
'Michael Böhme'
'Michał Rams'
'Sven Ziegenbalg'
'Helmar Görls'
'Alexander Schnegg'
'Winfried Plass'
_publ_section_title
;
 THz-EPR-based Magneto-Structural Correlations for Cobalt(II) Single-Ion
 Magnets With Bis-Chelate Coordination
;
_journal_issue                   60
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              e202401545(1)
_journal_page_last               e202401545(14)
_journal_paper_doi               10.1002/chem.202401545
_journal_volume                  30
_journal_year                    2024
_chemical_formula_moiety         'C26 H20 Co N2 O2'
_chemical_formula_sum            'C26 H20 Co N2 O2'
_chemical_formula_weight         451.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                66.959(2)
_cell_angle_beta                 68.554(3)
_cell_angle_gamma                78.113(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3631(5)
_cell_length_b                   10.7924(5)
_cell_length_c                   12.2073(6)
_cell_measurement_reflns_used    10804
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.056
_cell_volume                     1053.70(9)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10804
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0170P)²+1.2374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4196
_reflns_number_total             4754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            chem.202401545.cif
_cod_data_source_block           FO6032_2
_cod_database_code               1573829
_shelx_shelxl_version_number     2019/1
_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   0.904
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.57108(3) 0.58709(3) 0.73819(3) 0.02138(9) Uani 1 1 d . . . . .
O1 O 0.40641(17) 0.72212(17) 0.75319(14) 0.0270(4) Uani 1 1 d . . . . .
O2 O 0.51010(17) 0.41274(16) 0.77798(14) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.66324(19) 0.62041(18) 0.84715(16) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.71847(19) 0.60324(18) 0.56797(16) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.3675(2) 0.7908(2) 0.8287(2) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.2345(3) 0.8807(2) 0.8315(2) 0.0285(5) Uani 1 1 d . . . . .
H2 H 0.181(3) 0.891(2) 0.773(2) 0.028(7) Uiso 1 1 d . . . . .
C3 C 0.1869(3) 0.9565(3) 0.9077(2) 0.0318(5) Uani 1 1 d . . . . .
H3 H 0.102(3) 1.022(3) 0.904(2) 0.036(7) Uiso 1 1 d . . . . .
C4 C 0.2690(3) 0.9473(3) 0.9865(2) 0.0329(5) Uani 1 1 d . . . . .
H4 H 0.234(3) 0.999(3) 1.043(3) 0.044(8) Uiso 1 1 d . . . . .
C5 C 0.3996(3) 0.8626(2) 0.9848(2) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.459(3) 0.851(3) 1.040(3) 0.044(8) Uiso 1 1 d . . . . .
C6 C 0.4542(2) 0.7829(2) 0.9065(2) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.5953(2) 0.7022(2) 0.9091(2) 0.0223(4) Uani 1 1 d . . . . .
H7 H 0.645(3) 0.712(2) 0.964(2) 0.022(6) Uiso 1 1 d . . . . .
C8 C 0.8141(2) 0.5617(2) 0.85011(19) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.9251(3) 0.6396(3) 0.8372(2) 0.0256(5) Uani 1 1 d . . . . .
H9 H 0.901(3) 0.731(3) 0.825(2) 0.027(7) Uiso 1 1 d . . . . .
C10 C 1.0719(3) 0.5808(3) 0.8362(2) 0.0299(5) Uani 1 1 d . . . . .
H10 H 1.148(3) 0.638(3) 0.827(3) 0.040(8) Uiso 1 1 d . . . . .
C11 C 1.1088(3) 0.4467(3) 0.8471(2) 0.0299(5) Uani 1 1 d . . . . .
H11 H 1.213(3) 0.405(3) 0.845(2) 0.036(7) Uiso 1 1 d . . . . .
C12 C 0.9981(3) 0.3700(3) 0.8588(2) 0.0303(5) Uani 1 1 d . . . . .
H12 H 1.024(3) 0.278(3) 0.863(3) 0.039(8) Uiso 1 1 d . . . . .
C13 C 0.8512(3) 0.4280(2) 0.8593(2) 0.0263(5) Uani 1 1 d . . . . .
H13 H 0.777(3) 0.378(3) 0.868(3) 0.038(7) Uiso 1 1 d . . . . .
C14 C 0.5349(2) 0.3534(2) 0.6959(2) 0.0215(4) Uani 1 1 d . . . . .
C15 C 0.4613(3) 0.2349(2) 0.7344(2) 0.0263(5) Uani 1 1 d . . . . .
H15 H 0.397(3) 0.204(3) 0.816(3) 0.032(7) Uiso 1 1 d . . . . .
C16 C 0.4836(3) 0.1666(2) 0.6545(2) 0.0278(5) Uani 1 1 d . . . . .
H16 H 0.437(3) 0.085(3) 0.687(2) 0.030(7) Uiso 1 1 d . . . . .
C17 C 0.5797(3) 0.2130(2) 0.5310(2) 0.0267(5) Uani 1 1 d . . . . .
H17 H 0.595(3) 0.163(2) 0.472(2) 0.029(7) Uiso 1 1 d . . . . .
C18 C 0.6525(2) 0.3289(2) 0.4901(2) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.720(3) 0.365(3) 0.404(2) 0.029(7) Uiso 1 1 d . . . . .
C19 C 0.6332(2) 0.4015(2) 0.5696(2) 0.0208(4) Uani 1 1 d . . . . .
C20 C 0.7182(2) 0.5194(2) 0.5148(2) 0.0216(4) Uani 1 1 d . . . . .
H20 H 0.780(3) 0.535(2) 0.429(2) 0.023(6) Uiso 1 1 d . . . . .
C21 C 0.8204(2) 0.7102(2) 0.4982(2) 0.0220(4) Uani 1 1 d . . . . .
C22 C 0.7761(3) 0.8315(2) 0.5204(2) 0.0259(5) Uani 1 1 d . . . . .
H22 H 0.684(3) 0.841(2) 0.579(2) 0.022(6) Uiso 1 1 d . . . . .
C23 C 0.8725(3) 0.9365(3) 0.4571(2) 0.0307(5) Uani 1 1 d . . . . .
H23 H 0.839(3) 1.023(3) 0.469(2) 0.032(7) Uiso 1 1 d . . . . .
C24 C 1.0139(3) 0.9208(3) 0.3707(2) 0.0312(5) Uani 1 1 d . . . . .
H24 H 1.080(3) 0.995(3) 0.328(3) 0.037(7) Uiso 1 1 d . . . . .
C25 C 1.0587(3) 0.8001(3) 0.3487(2) 0.0300(5) Uani 1 1 d . . . . .
H25 H 1.155(3) 0.785(3) 0.293(3) 0.038(7) Uiso 1 1 d . . . . .
C26 C 0.9631(2) 0.6939(2) 0.4133(2) 0.0256(5) Uani 1 1 d . . . . .
H26 H 0.997(3) 0.610(3) 0.401(2) 0.023(6) 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O2 114.77(7) . .
O1 Co1 N2 118.45(7) . .
O2 Co1 N2 96.63(7) . .
O1 Co1 N1 94.92(7) . .
O2 Co1 N1 120.61(7) . .
N2 Co1 N1 113.14(7) . .
C1 O1 Co1 127.14(14) . .
C14 O2 Co1 124.93(14) . .
C7 N1 C8 118.29(18) . .
C7 N1 Co1 122.06(15) . .
C8 N1 Co1 119.46(14) . .
C20 N2 C21 118.42(18) . .
C20 N2 Co1 119.90(15) . .
C21 N2 Co1 121.59(14) . .
O1 C1 C2 118.3(2) . .
O1 C1 C6 123.8(2) . .
C2 C1 C6 117.8(2) . .
C3 C2 C1 121.7(2) . .
C3 C2 H2 120.9(15) . .
C1 C2 H2 117.3(15) . .
C2 C3 C4 121.0(2) . .
C2 C3 H3 121.1(16) . .
C4 C3 H3 117.7(16) . .
C5 C4 C3 118.7(2) . .
C5 C4 H4 119.8(17) . .
C3 C4 H4 121.4(17) . .
C4 C5 C6 122.3(2) . .
C4 C5 H5 121.6(17) . .
C6 C5 H5 116.1(17) . .
C5 C6 C7 117.2(2) . .
C5 C6 C1 118.4(2) . .
C7 C6 C1 124.4(2) . .
N1 C7 C6 127.02(19) . .
N1 C7 H7 118.0(14) . .
C6 C7 H7 115.0(14) . .
C13 C8 C9 120.1(2) . .
C13 C8 N1 118.98(19) . .
C9 C8 N1 120.8(2) . .
C10 C9 C8 119.4(2) . .
C10 C9 H9 121.0(15) . .
C8 C9 H9 119.5(15) . .
C11 C10 C9 120.6(2) . .
C11 C10 H10 121.9(16) . .
C9 C10 H10 117.5(16) . .
C10 C11 C12 119.7(2) . .
C10 C11 H11 121.3(16) . .
C12 C11 H11 119.0(15) . .
C13 C12 C11 120.1(2) . .
C13 C12 H12 119.9(17) . .
C11 C12 H12 120.0(17) . .
C8 C13 C12 120.0(2) . .
C8 C13 H13 119.3(17) . .
C12 C13 H13 120.7(17) . .
O2 C14 C15 118.79(19) . .
O2 C14 C19 123.80(19) . .
C15 C14 C19 117.41(19) . .
C16 C15 C14 122.0(2) . .
C16 C15 H15 120.6(16) . .
C14 C15 H15 117.4(16) . .
C15 C16 C17 120.9(2) . .
C15 C16 H16 118.5(16) . .
C17 C16 H16 120.5(16) . .
C18 C17 C16 118.7(2) . .
C18 C17 H17 120.6(14) . .
C16 C17 H17 120.8(14) . .
C17 C18 C19 122.1(2) . .
C17 C18 H18 121.1(15) . .
C19 C18 H18 116.8(15) . .
C18 C19 C14 119.0(2) . .
C18 C19 C20 116.00(19) . .
C14 C19 C20 125.04(19) . .
N2 C20 C19 127.6(2) . .
N2 C20 H20 119.0(14) . .
C19 C20 H20 113.4(14) . .
C26 C21 C22 119.5(2) . .
C26 C21 N2 121.9(2) . .
C22 C21 N2 118.57(19) . .
C23 C22 C21 120.5(2) . .
C23 C22 H22 119.9(15) . .
C21 C22 H22 119.6(15) . .
C24 C23 C22 119.9(2) . .
C24 C23 H23 119.7(16) . .
C22 C23 H23 120.4(16) . .
C25 C24 C23 119.8(2) . .
C25 C24 H24 121.5(16) . .
C23 C24 H24 118.7(16) . .
C24 C25 C26 120.4(2) . .
C24 C25 H25 122.2(17) . .
C26 C25 H25 117.3(17) . .
C21 C26 C25 119.8(2) . .
C21 C26 H26 120.3(15) . .
C25 C26 H26 119.9(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9003(16) .
Co1 O2 1.9045(16) .
Co1 N2 1.9928(18) .
Co1 N1 1.9961(17) .
O1 C1 1.307(3) .
O2 C14 1.318(2) .
N1 C7 1.302(3) .
N1 C8 1.431(3) .
N2 C20 1.305(3) .
N2 C21 1.435(3) .
C1 C2 1.412(3) .
C1 C6 1.428(3) .
C2 C3 1.370(4) .
C2 H2 0.97(3) .
C3 C4 1.400(4) .
C3 H3 0.95(3) .
C4 C5 1.367(3) .
C4 H4 0.97(3) .
C5 C6 1.421(3) .
C5 H5 0.98(3) .
C6 C7 1.428(3) .
C7 H7 0.99(2) .
C8 C13 1.382(3) .
C8 C9 1.396(3) .
C9 C10 1.387(3) .
C9 H9 0.93(3) .
C10 C11 1.382(4) .
C10 H10 0.98(3) .
C11 C12 1.390(3) .
C11 H11 0.99(3) .
C12 C13 1.387(3) .
C12 H12 0.96(3) .
C13 H13 0.92(3) .
C14 C15 1.410(3) .
C14 C19 1.424(3) .
C15 C16 1.373(3) .
C15 H15 0.92(3) .
C16 C17 1.392(3) .
C16 H16 0.94(3) .
C17 C18 1.376(3) .
C17 H17 1.01(2) .
C18 C19 1.414(3) .
C18 H18 0.97(3) .
C19 C20 1.436(3) .
C20 H20 0.96(2) .
C21 C26 1.387(3) .
C21 C22 1.389(3) .
C22 C23 1.386(3) .
C22 H22 0.91(2) .
C23 C24 1.386(4) .
C23 H23 0.97(3) .
C24 C25 1.383(4) .
C24 H24 0.97(3) .
C25 C26 1.391(3) .
C25 H25 0.94(3) .
C26 H26 0.94(2) .
