Elucidation of the effects of <i>trans</i>/<i>cis</i>-isomerization of the cinnamate ligand on the structural, spectroscopic and magnetic properties of cobalt(II) single-molecule magnets.
Halaš, Petr; Nemec, Ivan; Čižmár, Erik; Herchel, Radovan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10140–10149; doi:10.1039/d5dt01004g

data_7718815
_publ_section_title
;
 Elucidation of the effects of <i>trans</i>/<i>cis</i>-isomerization of
 the cinnamate ligand on the structural, spectroscopic and magnetic
 properties of cobalt(II) single-molecule magnets.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10140
_journal_page_last               10149
_journal_paper_doi               10.1039/d5dt01004g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C37 H31 Co N4 O2, Cl O4'
_chemical_formula_sum            'C37 H31 Cl Co N4 O6'
_chemical_formula_weight         722.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-25
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2025-04-28 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7833(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9403(2)
_cell_length_b                   15.2440(2)
_cell_length_c                   17.2158(3)
_cell_measurement_reflns_used    13173
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      69.7140
_cell_measurement_theta_min      3.7180
_cell_volume                     3195.59(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 67.684
_diffrn_measured_fraction_theta_max 69.811
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -64.00  20.00   0.50    0.90    --  -42.75  76.00  43.00  168
  2  \w    -88.00 -18.00   0.50    0.90    --  -42.75 -76.00 -82.00  140
  3  \w     20.00 112.00   0.50    0.90    --   44.32  76.00  43.00  184
  4  \w    -17.00  68.00   0.50    0.90    --   44.32 -76.00 -82.00  170
  5  \w    -90.00 -65.00   0.50    6.00    --  -95.95  76.00  43.00   50
  6  \w   -163.00-116.00   0.50    6.00    --  -95.95 -76.00 -82.00   94
  7  \w    119.00 158.00   0.50    6.00    --   97.51  76.00  43.00   78
  8  \w     30.00 102.00   0.50    6.00    --   97.51 -76.00 -82.00  144
  9  \w    -94.00 -62.00   0.50    0.90    --  -42.75 138.00   0.00   64
 10  \w   -105.00 -68.00   0.50    0.90    --  -42.75-138.00  60.00   74
 11  \w    -97.00 -71.00   0.50    0.90    --  -42.75 138.00 -90.00   52
 12  \w    -62.00 -32.00   0.50    0.90    --  -42.75 138.00  60.00   60
 13  \w    -79.00 -19.00   0.50    0.90    --  -42.75 104.00-180.00  120
 14  \w   -108.00 -64.00   0.50    0.90    --  -42.75-138.00 -30.00   88
 15  \w   -109.00 -34.00   0.50    0.90    --  -42.75 -21.00 150.00  150
 16  \w    -25.00  26.00   0.50    0.90    --  -42.75  21.00 -60.00  102
 17  \w    -99.00 -68.00   0.50    0.90    --  -42.75 138.00  60.00   62
 18  \w     31.00  77.00   0.50    0.90    --   44.32  43.00   0.00   92
 19  \w     -8.00  35.00   0.50    0.90    --   44.32 -32.00-180.00   86
 20  \w     32.00  68.00   0.50    0.90    --   44.32  54.00 150.00   72
 21  \w     60.00 104.00   0.50    0.90    --   44.32  32.00 -30.00   88
 22  \w     20.00  45.00   0.50    0.90    --   44.32 -43.00  30.00   50
 23  \w     76.00 108.00   0.50    0.90    --   44.32  54.00 150.00   64
 24  \w     84.00 109.00   0.50    0.90    --   44.32  43.00   0.00   50
 25  \w     -8.00  31.00   0.50    0.90    --   44.32 -32.00  90.00   78
 26  \w   -127.00 -93.00   0.50    6.00    --  -95.95 -33.00 -60.00   68
 27  \w    -60.00 -34.00   0.50    6.00    --  -95.95 117.00 -60.00   52
 28  \w   -110.00 -69.00   0.50    6.00    --  -95.95 117.00-150.00   82
 29  \w   -161.00 -87.00   0.50    6.00    --  -95.95 -33.00-120.00  148
 30  \w    -96.00 -70.00   0.50    6.00    --  -95.95 117.00 -60.00   52
 31  \w    -63.00 -30.00   0.50    6.00    --  -95.95 140.00  97.66   66
 32  \w   -111.00 -78.00   0.50    6.00    --  -95.95 -68.00 150.00   66
 33  \w   -162.00-132.00   0.50    6.00    --  -95.95 -68.00 150.00   60
 34  \w   -127.00 -99.00   0.50    6.00    --  -95.95 145.00 -90.00   56
 35  \w    -57.00 -29.00   0.50    6.00    --  -95.95  50.00  60.00   56
 36  \w    -57.00 -29.00   0.50    6.00    --  -95.95  50.00-180.00   56
 37  \w   -125.00 -99.00   0.50    6.00    --  -95.95 141.00  13.94   52
 38  \w   -102.00 -31.00   0.50    6.00    --  -95.95 117.00  30.00  142
 39  \w   -118.00 -36.00   0.50    6.00    --  -95.95 145.00  30.00  164
 40  \w    -83.00 -32.00   0.50    6.00    --  -95.95  68.00-120.00  102
 41  \w    -56.00 -29.00   0.50    6.00    --  -95.95  50.00 150.00   54
 42  \w   -124.00 -98.00   0.50    6.00    --  -95.95 140.00  97.66   52
 43  \w     87.00 161.00   0.50    6.00    --   97.51  33.00  90.00  148
 44  \w     46.00 104.00   0.50    6.00    --   97.51 -77.00 120.00  116
 45  \w     47.00  72.00   0.50    6.00    --   97.51-145.00  90.00   50
 46  \w     34.00  60.00   0.50    6.00    --   97.51 -77.00 -30.00   52
 47  \w     75.00 164.00   0.50    6.00    --   97.51  68.00 -30.00  178
 48  \w    124.00 150.00   0.50    6.00    --   97.51  17.00-150.00   52
 49  \w     31.00  57.00   0.50    6.00    --   97.51 -50.00 -90.00   52
 50  \w     32.00  57.00   0.50    6.00    --   97.51 -50.00 150.00   50
 51  \w     32.00  57.00   0.50    6.00    --   97.51 -50.00  30.00   50
 52  \w     94.00 120.00   0.50    6.00    --   97.51  33.00 120.00   52
 53  \w     39.00  69.00   0.50    6.00    --   97.51 -59.00 150.00   60
 54  \w     56.00  82.00   0.50    6.00    --   97.51 -96.00 150.00   52
 55  \w     41.00  78.00   0.50    6.00    --   97.51 -68.00   0.00   74
 56  \w     80.00 113.00   0.50    6.00    --   97.51-145.00 -60.00   66
 57  \w     48.00  76.00   0.50    6.00    --   97.51-145.00 -60.00   56
 58  \w     65.00 104.00   0.50    6.00    --   97.51 -77.00 -30.00   78
 59  \w     31.00  56.00   0.50    6.00    --   97.51 -50.00-180.00   50
 60  \w     41.00 105.00   0.50    6.00    --   97.51-117.00 -60.00  128
 61  \w     75.00 159.00   0.50    6.00    --   97.51  68.00   0.00  168
 62  \w     97.00 140.00   0.50    6.00    --   97.51  25.00 150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1069626000
_diffrn_orient_matrix_UB_12      -0.0056575000
_diffrn_orient_matrix_UB_13      -0.0747264000
_diffrn_orient_matrix_UB_21      -0.0210085000
_diffrn_orient_matrix_UB_22      -0.0928263000
_diffrn_orient_matrix_UB_23      0.0268887000
_diffrn_orient_matrix_UB_31      -0.0641867000
_diffrn_orient_matrix_UB_32      0.0395997000
_diffrn_orient_matrix_UB_33      0.0523037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.811
_diffrn_reflns_theta_min         3.731
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0594
_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/[\s^2^(Fo^2^)+(0.0645P)^2^+7.0023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5304
_reflns_number_total             6007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01004g3.cif
_cod_data_source_block           01
_cod_depositor_comments
'Adding full bibliography for 7718815--7718816.cif.'
_cod_original_cell_volume        3195.58(10)
_cod_database_code               7718815
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O Co Cl'
_shelx_estimated_absorpt_t_max   0.561
_shelx_estimated_absorpt_t_min   0.367
_diffrn_oxdiff_digest_frames
;
0114d3dafa108a46f53073be64cc4bb12000030d3ad
;
_diffrn_oxdiff_digest_hkl
;
016d1eab8c858f97ce89c740a6e4a91902bdd4
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C29 \\sim O1A-C38
 with sigma of 0.02
 O1-C29 \\sim O2A-C38
 with sigma of 0.02
 O2-C30 \\sim O1A-C39
 with sigma of 0.04
 C29-C30 \\sim C38-C39
 with sigma of 0.02
 O1-C30 \\sim O2A-C39
 with sigma of 0.04
 C29-C31 \\sim C38-C31
 with sigma of 0.04
 C31-C30 \\sim C31-C39
 with sigma of 0.02
 Co1-O2 \\sim Co1-O1A
 with sigma of 0.04
 Co1-O1 \\sim Co1-O2A
 with sigma of 0.04
 Co1-C29 \\sim Co1-C38
 with sigma of 0.04
 Co1-C30 \\sim Co1-C39
 with sigma of 0.04
 O2-O1 \\sim O1A-O2A
 with sigma of 0.04
 C32-C33 \\sim C41-C42
 with sigma of 0.02
 C34-C36 \\sim C46-C44
 with sigma of 0.04
 C32-C31 \\sim C41-C40
 with sigma of 0.02
 C32-C39 \\sim C41-C39
 with sigma of 0.04
 C31-C33 \\sim C40-C42
 with sigma of 0.04
 C32-C37 \\sim C41-C43
 with sigma of 0.02
 C33-C37 \\sim C42-C43
 with sigma of 0.04
 C34-C33 \\sim C46-C42
 with sigma of 0.02
 C34-C35 \\sim C46-C45
 with sigma of 0.02
 C32-C30 \\sim C41-C30
 with sigma of 0.04
 C36-C37 \\sim C44-C43
 with sigma of 0.02
 C36-C35 \\sim C44-C45
 with sigma of 0.02
 C31-C30 \\sim C40-C30
 with sigma of 0.02
 C31-C39 \\sim C40-C39
 with sigma of 0.02
 C31-C37 \\sim C40-C43
 with sigma of 0.04
 C33-C35 \\sim C42-C45
 with sigma of 0.04
 C37-C35 \\sim C43-C45
 with sigma of 0.04
 C32-C34 \\sim C41-C46
 with sigma of 0.04
 C32-C36 \\sim C41-C44
 with sigma of 0.04
 Cl1-O4 \\sim Cl1-O5
 with sigma of 0.02
 Cl1-O9 \\sim Cl1-O8
 with sigma of 0.02
 Cl1-O6 \\sim Cl1-O10
 with sigma of 0.02
 Cl1-O7 \\sim Cl1-O3
 with sigma of 0.02
 Cl1-O4 \\sim Cl1-O3 \\sim Cl1-O5 \\sim Cl1-O6 \\sim Cl1-O7 \\sim Cl1-O8 \\sim
Cl1-O9 \\sim Cl1-O10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O4 \\sim O6 \\sim O7 \\sim O9 \\sim O3 \\sim O5 \\sim O8 \\sim O10: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C30) = Uanis(C39)
Uanis(O1) = Uanis(O2A) = Uanis(O2) = Uanis(O1A)
Uanis(C29) = Uanis(C38)
4. Others
 Sof(O1A)=Sof(O2A)=Sof(C38)=Sof(C39)=Sof(H39)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C29)=Sof(C30)=Sof(H30)=FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=1-FVAR(2)
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=FVAR(2)
 Sof(O3)=Sof(O5)=Sof(O8)=Sof(O10)=1-FVAR(3)
 Sof(O4)=Sof(O6)=Sof(O7)=Sof(O9)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C30(H30), C31(H31), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
5.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C26(H26a,H26b,H26c)
;
_shelx_res_checksum              12151
_shelx_hkl_checksum              6584
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.803