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_7718816
_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                 107.6790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5410(2)
_cell_length_b                   14.24750(10)
_cell_length_c                   15.9176(2)
_cell_measurement_reflns_used    11340
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      68.2650
_cell_measurement_theta_min      3.5980
_cell_volume                     3141.95(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.57a 64-bit (release 20-05-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_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    -86.00 -60.00   0.50    1.50    --  -42.75-152.00-128.00   52
  2  \w    -92.00 -67.00   0.50    1.50    --  -42.75 152.00 -86.00   50
  3  \w    -70.00 -45.00   0.50    1.50    --  -42.75 121.00 113.00   50
  4  \w     55.00  97.00   0.50    1.50    --   44.32-152.00-128.00   84
  5  \w     69.00  94.00   0.50    1.50    --   44.32 152.00 -86.00   50
  6  \w     26.00  51.00   0.50    1.50    --   44.32-121.00  31.00   50
  7  \w   -133.00-107.00   0.50    3.80    --  -93.31-152.00-128.00   52
  8  \w   -126.00-100.00   0.50    3.80    --  -93.31 152.00 -86.00   52
  9  \w   -142.00-116.00   0.50    3.80    --  -93.31-121.00  31.00   52
 10  \w     84.00 109.00   0.50    3.80    --   94.87 152.00 -86.00   50
 11  \w     83.00 126.00   0.50    3.80    --   94.87 121.00 113.00   86
 12  \w     46.00  71.00   0.50    3.80    --   94.87-121.00  31.00   50
 13  \w    -33.00  15.00   0.50    1.50    --  -42.75  32.00 150.00   96
 14  \w    -19.00  30.00   0.50    1.50    --  -42.75  11.00  90.00   98
 15  \w    -22.00   9.00   0.50    1.50    --  -42.75  21.00-120.00   62
 16  \w    -17.00  47.00   0.50    1.50    --   44.32 -43.00 150.00  128
 17  \w    -20.00  27.00   0.50    1.50    --   44.32 -21.00 -90.00   94
 18  \w    -24.00  28.00   0.50    1.50    --   44.32 -21.00-150.00  104
 19  \w     -7.00  48.00   0.50    1.50    --   44.32 -43.00  60.00  110
 20  \w   -161.00 -94.00   0.50    3.80    --  -93.31 -25.00  30.00  134
 21  \w    -83.00 -29.00   0.50    3.80    --  -93.31  68.00 120.00  108
 22  \w    -75.00 -49.00   0.50    3.80    --  -93.31  68.00  60.00   52
 23  \w    -66.00 -41.00   0.50    3.80    --  -93.31  59.00 150.00   50
 24  \w   -165.00 -80.00   0.50    3.80    --  -93.31 -17.00 -90.00  170
 25  \w    -57.00 -30.00   0.50    3.80    --  -93.31  50.00  90.00   54
 26  \w    -56.00 -31.00   0.50    3.80    --  -93.31  50.00-120.00   50
 27  \w    -53.00 -28.00   0.50    3.80    --  -93.31  50.00   0.00   50
 28  \w    -56.00 -31.00   0.50    3.80    --  -93.31  50.00  60.00   50
 29  \w    101.00 158.00   0.50    3.80    --   94.87  33.00 120.00  114
 30  \w     31.00 125.00   0.50    3.80    --   94.87-145.00-120.00  188
 31  \w     32.00  57.00   0.50    3.80    --   94.87 -50.00 150.00   50
 32  \w     27.00 118.00   0.50    3.80    --   94.87 -86.00  30.00  182
 33  \w     29.00  54.00   0.50    3.80    --   94.87 -50.00-120.00   50
 34  \w    112.00 150.00   0.50    3.80    --   94.87  17.00-120.00   76
 35  \w     30.00  55.00   0.50    3.80    --   94.87 -50.00   0.00   50
 36  \w     32.00  57.00   0.50    3.80    --   94.87 -50.00  60.00   50
 37  \w     29.00  54.00   0.50    3.80    --   94.87 -50.00-150.00   50
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0897538000
_diffrn_orient_matrix_UB_12      0.0154855000
_diffrn_orient_matrix_UB_13      0.0305199000
_diffrn_orient_matrix_UB_21      0.0650527000
_diffrn_orient_matrix_UB_22      0.0070729000
_diffrn_orient_matrix_UB_23      0.0962691000
_diffrn_orient_matrix_UB_31      0.0086976000
_diffrn_orient_matrix_UB_32      0.1067977000
_diffrn_orient_matrix_UB_33      -0.0108264000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18926
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.380
_diffrn_reflns_theta_min         3.609
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0333
_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/[\s^2^(Fo^2^)+(0.0423P)^2^+2.1956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5344
_reflns_number_total             5699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01004g3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7718815--7718816.cif.'
_cod_database_code               7718816
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O Co S'
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.490
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     47.37
_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.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C4(H4), C17(H17), C9(H9), C10(H10), C30(H30), C7(H7),
 C23(H23), C20(H20), C31(H31), C33(H33), C18(H18), C3(H3), C37(H37), C6(H6),
 C35(H35), C36(H36), C34(H34)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              46257
_shelx_hkl_checksum              63823
_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.860