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#$Date: 2025-08-21 17:09:30 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/17/7041720.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_7041720
loop_
_publ_author_name
'Escriche-Tur, Luis'
'Font-Bardia, Mercè'
'Albela, Belén'
'Corbella, Montserrat'
_publ_section_title
;
 Determination of ZFS parameters from the EPR spectra of mono-, di- and
 trinuclear Mn(II) complexes: impact of magnetic coupling.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2699
_journal_page_last               2714
_journal_paper_doi               10.1039/c6dt04012h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C56 H46 Mn2 N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C56 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1235.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                113.12(2)
_cell_angle_beta                 105.19(3)
_cell_angle_gamma                92.03(3)
_cell_formula_units_Z            1
_cell_length_a                   8.494(4)
_cell_length_b                   13.051(5)
_cell_length_c                   14.288(5)
_cell_measurement_reflns_used    317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1388.6(10)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.755
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11023
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.966
_diffrn_reflns_theta_min         1.625
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0344
_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)+(0.0509P)²+0.1412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5366
_reflns_number_total             6090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04012h2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7041716--7041723.cif.'
_cod_database_code               7041720
_shelx_shelxl_version_number     2016/6
_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.
;
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
Mn1 Mn 0.41630(3) 0.09655(2) 0.15405(2) 0.05716(9) Uani 1 1 d . U . . .
O1 O 0.63305(15) 0.10559(10) 0.11029(9) 0.0662(3) Uani 1 1 d . U . . .
O3 O 0.88125(17) 0.31039(11) 0.24146(10) 0.0778(3) Uani 1 1 d . . . . .
O2 O 0.29193(15) -0.06453(9) 0.03555(9) 0.0664(3) Uani 1 1 d . . . . .
N1 N 0.54507(17) 0.00442(12) 0.25145(11) 0.0641(3) Uani 1 1 d . . . . .
N2 N 0.25863(17) 0.08221(11) 0.25630(11) 0.0617(3) Uani 1 1 d . . . . .
N4 N 0.24795(18) 0.18747(12) 0.07162(11) 0.0643(3) Uani 1 1 d . U . . .
N3 N 0.47557(18) 0.28443(12) 0.26097(11) 0.0657(3) Uani 1 1 d . . . . .
C1 C 0.6778(2) -0.04353(17) 0.23582(16) 0.0769(5) Uani 1 1 d . . . . .
H1 H 0.737963 -0.022078 0.198911 0.092 Uiso 1 1 calc R U . . .
C2 C 0.7287(3) -0.1237(2) 0.27252(18) 0.0868(6) Uani 1 1 d . . . . .
H2 H 0.823683 -0.153672 0.262213 0.104 Uiso 1 1 calc R U . . .
C3 C 0.6393(3) -0.1592(2) 0.32406(18) 0.0891(6) Uani 1 1 d . . . . .
H3 H 0.670362 -0.214825 0.347345 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5024(3) -0.11070(18) 0.34066(17) 0.0824(5) Uani 1 1 d . U . . .
H4 H 0.439728 -0.132626 0.376053 0.099 Uiso 1 1 calc R U . . .
C5 C 0.4585(2) -0.02835(14) 0.30389(12) 0.0621(3) Uani 1 1 d . U . . .
C6 C 0.3113(2) 0.02745(13) 0.31846(12) 0.0621(3) Uani 1 1 d . U . . .
C7 C 0.2320(3) 0.02402(18) 0.39086(15) 0.0779(5) Uani 1 1 d . U . . .
H7 H 0.271329 -0.012703 0.434400 0.093 Uiso 1 1 calc R U . . .
C8 C 0.0955(3) 0.07529(19) 0.39729(18) 0.0874(6) Uani 1 1 d . . . . .
H8 H 0.040161 0.072734 0.444733 0.105 Uiso 1 1 calc R U . . .
C9 C 0.0398(3) 0.13067(18) 0.33368(17) 0.0834(5) Uani 1 1 d . . . . .
H9 H -0.052441 0.166555 0.337477 0.100 Uiso 1 1 calc R U . . .
C10 C 0.1241(2) 0.13133(16) 0.26486(15) 0.0722(4) Uani 1 1 d . . . . .
H10 H 0.086040 0.168099 0.221175 0.087 Uiso 1 1 calc R U . . .
C20 C 0.1274(3) 0.13469(18) -0.02079(16) 0.0778(5) Uani 1 1 d . . . . .
H20 H 0.108146 0.056256 -0.051648 0.093 Uiso 1 1 calc R U . . .
C19 C 0.0316(3) 0.1896(2) -0.07202(19) 0.0886(6) Uani 1 1 d . . . . .
H19 H -0.049075 0.149586 -0.137035 0.106 Uiso 1 1 calc R U . . .
C18 C 0.0568(3) 0.3057(2) -0.0253(2) 0.0942(6) Uani 1 1 d . . . . .
H18 H -0.006483 0.345733 -0.058219 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1775(3) 0.36157(19) 0.07115(19) 0.0863(5) Uani 1 1 d . U . . .
H17 H 0.194797 0.439955 0.104314 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2731(2) 0.30114(14) 0.11883(14) 0.0653(4) Uani 1 1 d . U . . .
C15 C 0.4018(2) 0.35499(14) 0.22363(14) 0.0662(4) Uani 1 1 d . U . . .
C14 C 0.4408(3) 0.47081(18) 0.28143(19) 0.0906(6) Uani 1 1 d . U . . .
H14 H 0.388669 0.518807 0.253894 0.109 Uiso 1 1 calc R U . . .
C13 C 0.5578(4) 0.5141(2) 0.3804(2) 0.1048(7) Uani 1 1 d . . . . .
H13 H 0.584618 0.591613 0.420706 0.126 Uiso 1 1 calc R U . . .
C12 C 0.6348(3) 0.4410(2) 0.41888(19) 0.0976(7) Uani 1 1 d . . . . .
H12 H 0.715050 0.467974 0.484972 0.117 Uiso 1 1 calc R U . . .
C11 C 0.5886(3) 0.32570(17) 0.35565(15) 0.0786(5) Uani 1 1 d . . . . .
H11 H 0.639071 0.275697 0.380978 0.094 Uiso 1 1 calc R U . . .
C21 C 0.68135(18) 0.13288(12) 0.04662(11) 0.0542(3) Uani 1 1 d . U . . .
C22 C 0.7053(2) 0.25534(13) 0.06633(13) 0.0598(3) Uani 1 1 d . U . . .
C23 C 0.6274(3) 0.28309(17) -0.01699(16) 0.0796(5) Uani 1 1 d . U . . .
H23 H 0.565611 0.226375 -0.082138 0.095 Uiso 1 1 calc R U . . .
C24 C 0.6405(4) 0.3946(2) -0.0042(2) 0.1038(7) Uani 1 1 d . . . . .
H24 H 0.587671 0.412234 -0.060499 0.125 Uiso 1 1 calc R U . . .
C25 C 0.7316(3) 0.4786(2) 0.0917(2) 0.1002(7) Uani 1 1 d . . . . .
H25 H 0.738389 0.553280 0.100559 0.120 Uiso 1 1 calc R U . . .
C26 C 0.8133(3) 0.45309(17) 0.17505(19) 0.0844(5) Uani 1 1 d . U . . .
H26 H 0.876691 0.510435 0.239260 0.101 Uiso 1 1 calc R U . . .
C27 C 0.8011(2) 0.34154(14) 0.16325(14) 0.0655(4) Uani 1 1 d . U . . .
C28 C 0.9945(3) 0.39554(19) 0.33428(18) 0.0925(6) Uani 1 1 d . . . . .
H28A H 1.043052 0.363851 0.383392 0.139 Uiso 1 1 calc R U . . .
H28B H 1.079751 0.425218 0.314808 0.139 Uiso 1 1 calc R U . . .
H28C H 0.937388 0.455080 0.367370 0.139 Uiso 1 1 calc R U . . .
Cl1 Cl 0.14038(7) -0.26931(4) 0.40042(4) 0.07958(14) Uani 1 1 d . U . . .
O4 O 0.2387(6) -0.3475(4) 0.3794(6) 0.141(2) Uani 0.607(10) 1 d . U P A 1
O5 O 0.2164(9) -0.1691(4) 0.4881(6) 0.1028(15) Uani 0.607(10) 1 d . . P A 1
O6 O 0.0756(8) -0.2478(4) 0.3094(4) 0.131(2) Uani 0.607(10) 1 d . U P A 1
O7 O 0.0042(11) -0.3130(6) 0.4235(6) 0.162(3) Uani 0.607(10) 1 d . U P A 1
O4' O 0.279(2) -0.1877(13) 0.4759(11) 0.182(6) Uani 0.393(10) 1 d . . P A 2
O5' O 0.0185(11) -0.2209(9) 0.3673(12) 0.177(4) Uani 0.393(10) 1 d . U P A 2
O6' O 0.1935(15) -0.3313(11) 0.3122(9) 0.188(5) Uani 0.393(10) 1 d . U P A 2
O7' O 0.0991(12) -0.3380(7) 0.4445(7) 0.126(3) Uani 0.393(10) 1 d . U P A 2
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'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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
O1 Mn1 O2 100.12(6) .
O1 Mn1 N3 90.29(6) .
O2 Mn1 N3 162.55(5) .
O1 Mn1 N4 103.86(6) .
O2 Mn1 N4 92.32(6) .
N3 Mn1 N4 71.48(6) .
O1 Mn1 N2 157.13(5) .
O2 Mn1 N2 88.58(6) .
N3 Mn1 N2 87.04(6) .
N4 Mn1 N2 96.81(6) .
O1 Mn1 N1 87.33(6) .
O2 Mn1 N1 86.77(6) .
N3 Mn1 N1 107.83(6) .
N4 Mn1 N1 168.75(5) .
N2 Mn1 N1 71.97(6) .
C21 O1 Mn1 138.63(11) .
C27 O3 C28 116.99(16) .
C21 O2 Mn1 133.37(11) 2_655
C1 N1 C5 118.12(16) .
C1 N1 Mn1 122.53(12) .
C5 N1 Mn1 116.81(11) .
C10 N2 C6 117.66(15) .
C10 N2 Mn1 124.61(12) .
C6 N2 Mn1 117.53(11) .
C20 N4 C16 118.65(16) .
C20 N4 Mn1 123.83(13) .
C16 N4 Mn1 117.52(12) .
C11 N3 C15 119.41(16) .
C11 N3 Mn1 121.89(13) .
C15 N3 Mn1 118.54(12) .
N1 C1 C2 122.3(2) .
N1 C1 H1 118.9 .
C2 C1 H1 118.9 .
C3 C2 C1 119.9(2) .
C3 C2 H2 120.0 .
C1 C2 H2 120.0 .
C2 C3 C4 118.4(2) .
C2 C3 H3 120.8 .
C4 C3 H3 120.8 .
C3 C4 C5 119.3(2) .
C3 C4 H4 120.4 .
C5 C4 H4 120.4 .
N1 C5 C4 121.96(17) .
N1 C5 C6 115.78(14) .
C4 C5 C6 122.24(17) .
N2 C6 C7 121.45(17) .
N2 C6 C5 115.61(14) .
C7 C6 C5 122.94(16) .
C8 C7 C6 119.08(19) .
C8 C7 H7 120.5 .
C6 C7 H7 120.5 .
C7 C8 C9 120.0(2) .
C7 C8 H8 120.0 .
C9 C8 H8 120.0 .
C10 C9 C8 117.9(2) .
C10 C9 H9 121.1 .
C8 C9 H9 121.1 .
N2 C10 C9 123.95(19) .
N2 C10 H10 118.0 .
C9 C10 H10 118.0 .
N4 C20 C19 123.6(2) .
N4 C20 H20 118.2 .
C19 C20 H20 118.2 .
C20 C19 C18 118.4(2) .
C20 C19 H19 120.8 .
C18 C19 H19 120.8 .
C19 C18 C17 118.9(2) .
C19 C18 H18 120.5 .
C17 C18 H18 120.5 .
C18 C17 C16 120.1(2) .
C18 C17 H17 119.9 .
C16 C17 H17 119.9 .
N4 C16 C17 120.30(17) .
N4 C16 C15 116.41(15) .
C17 C16 C15 123.26(17) .
N3 C15 C14 121.59(19) .
N3 C15 C16 115.58(15) .
C14 C15 C16 122.80(18) .
C13 C14 C15 119.1(2) .
C13 C14 H14 120.4 .
C15 C14 H14 120.4 .
C14 C13 C12 119.3(2) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C13 C12 C11 117.9(2) .
C13 C12 H12 121.0 .
C11 C12 H12 121.0 .
N3 C11 C12 122.6(2) .
N3 C11 H11 118.7 .
C12 C11 H11 118.7 .
O2 C21 O1 124.32(14) 2_655
O2 C21 C22 116.39(13) 2_655
O1 C21 C22 119.27(13) .
C23 C22 C27 118.88(16) .
C23 C22 C21 117.40(15) .
C27 C22 C21 123.71(14) .
C22 C23 C24 120.8(2) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
C25 C24 C23 119.8(2) .
C25 C24 H24 120.1 .
C23 C24 H24 120.1 .
C24 C25 C26 120.5(2) .
C24 C25 H25 119.7 .
C26 C25 H25 119.7 .
C25 C26 C27 120.2(2) .
C25 C26 H26 119.9 .
C27 C26 H26 119.9 .
O3 C27 C26 123.14(17) .
O3 C27 C22 117.12(15) .
C26 C27 C22 119.73(17) .
O3 C28 H28A 109.5 .
O3 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
O3 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
O5' Cl1 O7' 113.8(5) .
O4 Cl1 O5 114.0(4) .
O5' Cl1 O6' 107.2(6) .
O7' Cl1 O6' 110.1(7) .
O4 Cl1 O6 109.6(3) .
O5 Cl1 O6 109.9(4) .
O5' Cl1 O4' 111.2(8) .
O7' Cl1 O4' 108.5(6) .
O6' Cl1 O4' 105.7(8) .
O4 Cl1 O7 108.4(4) .
O5 Cl1 O7 106.8(4) .
O6 Cl1 O7 108.0(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1071(15) .
Mn1 O2 2.1243(15) .
Mn1 N3 2.2732(17) .
Mn1 N4 2.2748(16) .
Mn1 N2 2.2771(16) .
Mn1 N1 2.2779(16) .
O1 C21 1.2500(19) .
O3 C27 1.362(2) .
O3 C28 1.421(2) .
O2 C21 1.2478(19) 2_655
N1 C1 1.336(2) .
N1 C5 1.342(2) .
N2 C10 1.340(2) .
N2 C6 1.346(2) .
N4 C20 1.339(2) .
N4 C16 1.348(2) .
N3 C11 1.324(2) .
N3 C15 1.333(2) .
C1 C2 1.379(3) .
C1 H1 0.9300 .
C2 C3 1.367(3) .
C2 H2 0.9300 .
C3 C4 1.374(3) .
C3 H3 0.9300 .
C4 C5 1.393(3) .
C4 H4 0.9300 .
C5 C6 1.490(2) .
C6 C7 1.387(3) .
C7 C8 1.365(3) .
C7 H7 0.9300 .
C8 C9 1.374(3) .
C8 H8 0.9300 .
C9 C10 1.362(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C20 C19 1.361(3) .
C20 H20 0.9300 .
C19 C18 1.377(3) .
C19 H19 0.9300 .
C18 C17 1.377(3) .
C18 H18 0.9300 .
C17 C16 1.387(3) .
C17 H17 0.9300 .
C16 C15 1.481(3) .
C15 C14 1.385(3) .
C14 C13 1.379(3) .
C14 H14 0.9300 .
C13 C12 1.381(4) .
C13 H13 0.9300 .
C12 C11 1.393(3) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C21 C22 1.506(2) .
C22 C23 1.389(3) .
C22 C27 1.402(2) .
C23 C24 1.390(3) .
C23 H23 0.9300 .
C24 C25 1.372(4) .
C24 H24 0.9300 .
C25 C26 1.381(3) .
C25 H25 0.9300 .
C26 C27 1.395(3) .
C26 H26 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
Cl1 O5' 1.311(6) .
Cl1 O4 1.334(4) .
Cl1 O7' 1.364(7) .
Cl1 O5 1.388(6) .
Cl1 O6' 1.403(7) .
Cl1 O6 1.413(4) .
Cl1 O4' 1.425(13) .
Cl1 O7 1.440(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139169987
