#------------------------------------------------------------------------------
#$Date: 2026-06-05 21:27:55 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306469 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064370.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_7064370
loop_
_publ_author_name
'Pramanik, Abhishek'
'Majumder, Samit'
'Hazra, Susanta'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Transmetalated synthesis of homodinuclear MnII and CoII complexes
 containing Robson type macrocyclic ligands: crystal structure, magnetic
 investigation and DFT calculations
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8802
_journal_page_last               8813
_journal_paper_doi               10.1039/D5NJ04703J
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C28 H34 Cl2 Mn2 N4 O2'
_chemical_formula_sum            'C28 H34 Cl2 Mn2 N4 O2'
_chemical_formula_weight         639.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.505(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7907(6)
_cell_length_b                   11.7780(7)
_cell_length_c                   13.2080(8)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.47
_cell_volume                     1426.58(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19174
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.221
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0309
_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)+(0.0333P)²+0.5874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2556
_reflns_number_total             3219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04703j2.cif
_cod_data_source_block           mndi
_cod_depositor_comments
'Adding full bibliography for 7064369--7064370.cif.'
_cod_database_code               7064370
_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.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.907
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.8412(2) 0.08980(16) 0.10513(16) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.7307(2) 0.02588(16) 0.12601(16) 0.0190(4) Uani 1 1 d . . . . .
C3 C 0.6554(2) 0.07404(17) 0.18885(16) 0.0201(4) Uani 1 1 d . . . . .
H3 H 0.587(2) 0.0302(17) 0.1994(16) 0.014(5) Uiso 1 1 d . . . . .
C4 C 0.6811(2) 0.18271(17) 0.23072(16) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.7855(2) 0.24555(17) 0.20651(16) 0.0201(4) Uani 1 1 d . . . . .
H5 H 0.807(2) 0.318(2) 0.2310(17) 0.020(6) Uiso 1 1 d . . . . .
C6 C 0.8666(2) 0.20188(16) 0.14679(16) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.6906(2) -0.09038(17) 0.08994(16) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.6047(3) 0.23153(19) 0.3022(2) 0.0259(5) Uani 1 1 d . . . . .
H8A H 0.573(3) 0.313(2) 0.280(2) 0.047(8) Uiso 1 1 d . . . . .
H8B H 0.669(3) 0.232(2) 0.374(2) 0.041(8) Uiso 1 1 d . . . . .
H8C H 0.527(3) 0.186(2) 0.298(2) 0.035(7) Uiso 1 1 d . . . . .
C9 C 0.9804(2) 0.27760(16) 0.13788(16) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.973(2) 0.3552(17) 0.1640(15) 0.009(5) Uiso 1 1 d . . . . .
C10 C 1.1920(2) 0.34256(17) 0.11305(17) 0.0201(4) Uani 1 1 d . . . . .
H10A H 1.281(2) 0.3228(19) 0.1734(19) 0.025(6) Uiso 1 1 d . . . . .
H10B H 1.157(2) 0.4147(18) 0.1303(17) 0.018(5) Uiso 1 1 d . . . . .
C11 C 1.2291(2) 0.35926(16) 0.00988(16) 0.0200(4) Uani 1 1 d . . . . .
C12 C 1.0908(3) 0.3650(2) -0.08898(19) 0.0268(5) Uani 1 1 d . . . . .
H12A H 1.113(3) 0.382(2) -0.153(2) 0.033(7) Uiso 1 1 d . . . . .
H12B H 1.026(3) 0.424(2) -0.0772(19) 0.029(6) Uiso 1 1 d . . . . .
H12C H 1.037(3) 0.292(2) -0.1021(19) 0.035(7) Uiso 1 1 d . . . . .
C13 C 1.3137(3) 0.47163(18) 0.0243(2) 0.0256(5) Uani 1 1 d . . . . .
H13A H 1.340(2) 0.489(2) -0.039(2) 0.030(6) Uiso 1 1 d . . . . .
H13B H 1.405(3) 0.4706(19) 0.088(2) 0.028(6) Uiso 1 1 d . . . . .
H13C H 1.254(3) 0.533(2) 0.0312(19) 0.033(7) Uiso 1 1 d . . . . .
C14 C 1.3319(2) 0.26619(17) -0.00296(19) 0.0222(4) Uani 1 1 d . . . . .
H14A H 1.369(2) 0.2868(18) -0.0608(17) 0.019(5) Uiso 1 1 d . . . . .
H14B H 1.416(3) 0.260(2) 0.065(2) 0.032(7) Uiso 1 1 d . . . . .
Cl1 Cl 1.30380(6) 0.02656(4) 0.23411(4) 0.02597(13) Uani 1 1 d . . . . .
H7 H 0.623(2) -0.1208(19) 0.1182(18) 0.022(6) Uiso 1 1 d . . . . .
Mn1 Mn 1.13808(3) 0.08370(2) 0.06597(2) 0.01805(9) Uani 1 1 d . . . . .
N1 N 1.08504(18) 0.25274(13) 0.10513(13) 0.0187(4) Uani 1 1 d . . . . .
N2 N 1.26600(18) 0.15156(14) -0.02680(13) 0.0192(4) Uani 1 1 d . . . . .
O1 O 0.91899(15) 0.04615(11) 0.05064(11) 0.0212(3) Uani 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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
C6 C1 C2 117.35(17) . . ?
O1 C1 C2 121.50(17) . . ?
O1 C1 C6 121.14(17) . . ?
C1 C2 C7 124.74(17) . . ?
C3 C2 C1 119.48(18) . . ?
C3 C2 C7 115.74(17) . . ?
C2 C3 H3 115.7(13) . . ?
C4 C3 C2 123.31(19) . . ?
C4 C3 H3 121.0(13) . . ?
C3 C4 C5 116.59(18) . . ?
C3 C4 C8 122.86(18) . . ?
C5 C4 C8 120.52(18) . . ?
C4 C5 H5 120.8(13) . . ?
C4 C5 C6 122.93(19) . . ?
C6 C5 H5 116.2(13) . . ?
C1 C6 C9 124.80(17) . . ?
C5 C6 C1 120.27(18) . . ?
C5 C6 C9 114.84(17) . . ?
C2 C7 H7 112.1(14) . . ?
N2 C7 C2 128.90(18) 3_755 . ?
N2 C7 H7 119.0(14) 3_755 . ?
C4 C8 H8A 110.5(15) . . ?
C4 C8 H8B 109.4(16) . . ?
C4 C8 H8C 108.8(15) . . ?
H8A C8 H8B 108(2) . . ?
H8A C8 H8C 112(2) . . ?
H8B C8 H8C 108(2) . . ?
C6 C9 H9 112.4(11) . . ?
N1 C9 C6 127.65(18) . . ?
N1 C9 H9 119.9(11) . . ?
H10A C10 H10B 107.6(18) . . ?
C11 C10 H10A 109.5(13) . . ?
C11 C10 H10B 108.0(12) . . ?
N1 C10 H10A 107.1(13) . . ?
N1 C10 H10B 110.1(12) . . ?
N1 C10 C11 114.38(16) . . ?
C12 C11 C10 110.56(17) . . ?
C12 C11 C13 110.33(18) . . ?
C12 C11 C14 110.98(18) . . ?
C13 C11 C10 106.49(16) . . ?
C13 C11 C14 106.42(16) . . ?
C14 C11 C10 111.88(17) . . ?
C11 C12 H12A 110.8(14) . . ?
C11 C12 H12B 108.9(14) . . ?
C11 C12 H12C 111.6(14) . . ?
H12A C12 H12B 110(2) . . ?
H12A C12 H12C 107(2) . . ?
H12B C12 H12C 108.1(19) . . ?
C11 C13 H13A 111.3(14) . . ?
C11 C13 H13B 112.4(13) . . ?
C11 C13 H13C 110.1(15) . . ?
H13A C13 H13B 107.8(19) . . ?
H13A C13 H13C 106(2) . . ?
H13B C13 H13C 109(2) . . ?
C11 C14 H14A 110.0(12) . . ?
C11 C14 H14B 109.2(14) . . ?
H14A C14 H14B 107.6(18) . . ?
N2 C14 C11 114.84(17) . . ?
N2 C14 H14A 108.1(12) . . ?
N2 C14 H14B 106.8(14) . . ?
N1 Mn1 Cl1 100.49(5) . . ?
N1 Mn1 N2 91.73(6) . . ?
N2 Mn1 Cl1 107.07(5) . . ?
O1 Mn1 Cl1 111.74(4) . . ?
O1 Mn1 Cl1 113.79(4) 3_755 . ?
O1 Mn1 N1 84.02(6) . . ?
O1 Mn1 N1 145.02(6) 3_755 . ?
O1 Mn1 N2 141.09(6) . . ?
O1 Mn1 N2 85.00(6) 3_755 . ?
O1 Mn1 O1 77.22(5) 3_755 . ?
C9 N1 C10 116.61(17) . . ?
C9 N1 Mn1 125.40(13) . . ?
C10 N1 Mn1 117.07(12) . . ?
C7 N2 C14 115.57(17) 3_755 . ?
C7 N2 Mn1 122.98(14) 3_755 . ?
C14 N2 Mn1 120.40(12) . . ?
C1 O1 Mn1 128.39(12) . . ?
C1 O1 Mn1 128.75(12) . 3_755 ?
Mn1 O1 Mn1 102.78(5) 3_755 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.422(3) . ?
C1 C6 1.418(3) . ?
C1 O1 1.322(2) . ?
C2 C3 1.408(3) . ?
C2 C7 1.458(3) . ?
C3 H3 0.89(2) . ?
C3 C4 1.382(3) . ?
C4 C5 1.387(3) . ?
C4 C8 1.508(3) . ?
C5 H5 0.91(2) . ?
C5 C6 1.399(3) . ?
C6 C9 1.464(3) . ?
C7 H7 0.94(2) . ?
C7 N2 1.282(2) 3_755 ?
C8 H8A 1.02(3) . ?
C8 H8B 0.94(3) . ?
C8 H8C 0.91(3) . ?
C9 H9 0.989(19) . ?
C9 N1 1.278(2) . ?
C10 H10A 0.98(2) . ?
C10 H10B 0.97(2) . ?
C10 C11 1.541(3) . ?
C10 N1 1.467(2) . ?
C11 C12 1.518(3) . ?
C11 C13 1.537(3) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.96(2) . ?
C12 H12B 0.99(2) . ?
C12 H12C 0.99(3) . ?
C13 H13A 0.98(2) . ?
C13 H13B 0.99(2) . ?
C13 H13C 0.96(3) . ?
C14 H14A 0.98(2) . ?
C14 H14B 0.98(2) . ?
C14 N2 1.482(2) . ?
Cl1 Mn1 2.3437(6) . ?
Mn1 N1 2.1655(16) . ?
Mn1 N2 2.1872(16) . ?
Mn1 O1 2.1025(14) 3_755 ?
Mn1 O1 2.1292(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C7 N2 -7.2(4) . . . 3_755 ?
C1 C6 C9 N1 -9.7(3) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C6 C9 176.77(19) . . . . ?
C2 C1 O1 Mn1 -149.62(15) . . . . ?
C2 C1 O1 Mn1 26.5(3) . . . 3_755 ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C8 -177.1(2) . . . . ?
C3 C2 C7 N2 175.0(2) . . . 3_755 ?
C3 C4 C5 C6 -2.6(3) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C5 C6 C9 -174.77(19) . . . . ?
C5 C6 C9 N1 166.8(2) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C6 C1 C2 C7 -179.69(19) . . . . ?
C6 C1 O1 Mn1 -154.62(14) . . . 3_755 ?
C6 C1 O1 Mn1 29.2(3) . . . . ?
C6 C9 N1 C10 -174.81(19) . . . . ?
C6 C9 N1 Mn1 -6.1(3) . . . . ?
C7 C2 C3 C4 179.18(19) . . . . ?
C8 C4 C5 C6 175.6(2) . . . . ?
C10 C11 C14 N2 68.8(2) . . . . ?
C11 C10 N1 C9 -132.52(19) . . . . ?
C11 C10 N1 Mn1 57.8(2) . . . . ?
C11 C14 N2 C7 144.96(19) . . . 3_755 ?
C11 C14 N2 Mn1 -46.5(2) . . . . ?
C12 C11 C14 N2 -55.2(2) . . . . ?
C13 C11 C14 N2 -175.29(18) . . . . ?
N1 C10 C11 C12 47.7(2) . . . . ?
N1 C10 C11 C13 167.60(18) . . . . ?
N1 C10 C11 C14 -76.5(2) . . . . ?
O1 C1 C2 C3 176.96(18) . . . . ?
O1 C1 C2 C7 -0.8(3) . . . . ?
O1 C1 C6 C5 -178.43(18) . . . . ?
O1 C1 C6 C9 -2.1(3) . . . . ?
