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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/1/57/38/1573831.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_1573831
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 H18 Co N4 O6'
_chemical_formula_sum            'C26 H18 Co N4 O6'
_chemical_formula_weight         541.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 96.432(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2654(9)
_cell_length_b                   8.2992(5)
_cell_length_c                   12.0801(7)
_cell_measurement_reflns_used    7677
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.464
_cell_measurement_theta_min      2.621
_cell_volume                     2218.2(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7677
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         2.621
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5912
_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            vine-red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0461
_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)+(0.0218P)²+6.3474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2288
_reflns_number_total             2529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            chem.202401545.cif
_cod_data_source_block           FO5742_4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573831
_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   0.974
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.51026(6) 0.250000 0.01933(14) Uani 1 2 d S T P . .
O1 O 0.42547(7) 0.4019(2) 0.20842(13) 0.0218(4) Uani 1 1 d . . . . .
O2 O 0.63826(8) 1.0975(2) 0.69847(13) 0.0275(4) Uani 1 1 d . . . . .
O3 O 0.68571(9) 1.0992(3) 0.55150(15) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.47380(9) 0.6264(2) 0.38185(15) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.64465(9) 1.0532(3) 0.60316(16) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.37877(11) 0.3981(3) 0.26580(19) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.32906(11) 0.3016(3) 0.2269(2) 0.0238(5) Uani 1 1 d . . . . .
H2 H 0.3311(13) 0.243(4) 0.164(3) 0.036(8) Uiso 1 1 d . . . . .
C3 C 0.27932(11) 0.2887(4) 0.2842(2) 0.0255(6) Uani 1 1 d . . . . .
H3 H 0.2454(13) 0.222(4) 0.256(2) 0.029(8) Uiso 1 1 d . . . . .
C4 C 0.27669(11) 0.3736(4) 0.3837(2) 0.0265(6) Uani 1 1 d . . . . .
H4 H 0.2430(12) 0.368(3) 0.424(2) 0.022(7) Uiso 1 1 d . . . . .
C5 C 0.32363(11) 0.4702(3) 0.4229(2) 0.0241(5) Uani 1 1 d . . . . .
H5 H 0.3235(11) 0.529(3) 0.489(2) 0.017(6) Uiso 1 1 d . . . . .
C6 C 0.37602(10) 0.4872(3) 0.36674(18) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.42178(11) 0.5923(3) 0.41734(19) 0.0202(5) Uani 1 1 d . . . . .
H7 H 0.4116(12) 0.643(3) 0.485(2) 0.023(7) Uiso 1 1 d . . . . .
C8 C 0.51407(10) 0.7364(3) 0.44205(18) 0.0178(5) Uani 1 1 d . . . . .
C9 C 0.50947(11) 0.7881(3) 0.55138(19) 0.0196(5) Uani 1 1 d . . . . .
H9 H 0.4777(12) 0.752(3) 0.587(2) 0.022(7) Uiso 1 1 d . . . . .
C10 C 0.55199(11) 0.8908(3) 0.60384(18) 0.0197(5) Uani 1 1 d . . . . .
H10 H 0.5494(12) 0.924(4) 0.679(2) 0.024(7) Uiso 1 1 d . . . . .
C11 C 0.59924(11) 0.9440(3) 0.54773(18) 0.0195(5) Uani 1 1 d . . . . .
C12 C 0.60459(11) 0.8974(3) 0.43931(19) 0.0218(5) Uani 1 1 d . . . . .
H12 H 0.6354(12) 0.930(3) 0.403(2) 0.016(6) Uiso 1 1 d . . . . .
C13 C 0.56220(11) 0.7933(3) 0.38747(19) 0.0210(5) Uani 1 1 d . . . . .
H13 H 0.5661(13) 0.762(4) 0.314(2) 0.032(8) 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 O1 123.63(11) 2_655 .
O1 Co1 N1 96.55(7) 2_655 2_655
O1 Co1 N1 109.89(7) . 2_655
O1 Co1 N1 109.89(7) 2_655 .
O1 Co1 N1 96.55(7) . .
N1 Co1 N1 122.51(12) 2_655 .
C1 O1 Co1 126.15(15) . .
C7 N1 C8 120.1(2) . .
C7 N1 Co1 120.22(17) . .
C8 N1 Co1 119.50(14) . .
O3 N2 O2 123.7(2) . .
O3 N2 C11 118.49(19) . .
O2 N2 C11 117.8(2) . .
O1 C1 C2 118.6(2) . .
O1 C1 C6 123.3(2) . .
C2 C1 C6 118.1(2) . .
C3 C2 C1 121.7(2) . .
C3 C2 H2 120.0(19) . .
C1 C2 H2 118.2(19) . .
C2 C3 C4 120.4(2) . .
C2 C3 H3 120.7(17) . .
C4 C3 H3 118.8(17) . .
C5 C4 C3 119.4(2) . .
C5 C4 H4 118.4(17) . .
C3 C4 H4 122.2(17) . .
C4 C5 C6 122.2(2) . .
C4 C5 H5 122.0(16) . .
C6 C5 H5 115.9(16) . .
C5 C6 C7 116.2(2) . .
C5 C6 C1 118.1(2) . .
C7 C6 C1 125.7(2) . .
N1 C7 C6 127.4(2) . .
N1 C7 H7 118.9(16) . .
C6 C7 H7 113.7(16) . .
C13 C8 C9 118.7(2) . .
C13 C8 N1 116.6(2) . .
C9 C8 N1 124.7(2) . .
C10 C9 C8 120.3(2) . .
C10 C9 H9 120.7(17) . .
C8 C9 H9 119.0(17) . .
C9 C10 C11 119.6(2) . .
C9 C10 H10 120.1(17) . .
C11 C10 H10 120.3(17) . .
C12 C11 C10 121.6(2) . .
C12 C11 N2 118.6(2) . .
C10 C11 N2 119.8(2) . .
C13 C12 C11 118.6(2) . .
C13 C12 H12 119.3(17) . .
C11 C12 H12 122.0(17) . .
C12 C13 C8 121.2(2) . .
C12 C13 H13 118.1(18) . .
C8 C13 H13 120.6(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9049(17) 2_655
Co1 O1 1.9050(17) .
Co1 N1 2.0035(19) 2_655
Co1 N1 2.0035(19) .
O1 C1 1.313(3) .
O2 N2 1.232(2) .
O3 N2 1.224(3) .
N1 C7 1.310(3) .
N1 C8 1.422(3) .
N2 C11 1.463(3) .
C1 C2 1.404(4) .
C1 C6 1.433(3) .
C2 C3 1.374(3) .
C2 H2 0.91(3) .
C3 C4 1.400(4) .
C3 H3 0.97(3) .
C4 C5 1.359(4) .
C4 H4 0.94(3) .
C5 C6 1.421(3) .
C5 H5 0.94(3) .
C6 C7 1.426(3) .
C7 H7 0.96(3) .
C8 C13 1.401(3) .
C8 C9 1.403(3) .
C9 C10 1.375(4) .
C9 H9 0.92(3) .
C10 C11 1.386(3) .
C10 H10 0.96(3) .
C11 C12 1.384(3) .
C12 C13 1.377(4) .
C12 H12 0.90(3) .
C13 H13 0.94(3) .
