Wrapping a single crystal spin-crossover complex with a single crystal non-spin-crossover complex to modulate the spin-transition temperature.
Fukui, Tomoya; Tsuchiya, Masahiro; Mita, Naoya; Fukushima, Takanori; Chemical science 16 (2025) 22387–22393; doi:10.1039/d5sc04311e

data_1576077
_publ_section_title
;
 Wrapping a single crystal spin-crossover complex with a single crystal
 non-spin-crossover complex to modulate the spin-transition temperature.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22387
_journal_page_last               22393
_journal_paper_doi               10.1039/d5sc04311e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C24 H18 Co N10 O4, 2(B F4)'
_chemical_formula_sum            'C24 H18 B2 Co F8 N10 O4'
_chemical_formula_weight         743.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-19
_audit_creation_method
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.44377(6)
_cell_length_b                   10.53198(5)
_cell_length_c                   16.45174(7)
_cell_measurement_reflns_used    52627
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.6630
_cell_measurement_theta_min      2.6750
_cell_volume                     2849.20(2)
_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 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_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     37.00  81.00   0.50    0.05    --   66.00  77.00 130.05   88
  2  \w     32.00  57.00   0.50    0.05    --   58.00  77.00  -2.33   50
  3  \w     43.00  77.00   0.50    0.05    --   70.00  77.00 -16.59   68
  4  \w     41.00  66.00   0.50    0.05    --   70.00  77.00 -38.56   50
  5  \w     34.00  61.00   0.50    0.05    --   62.00  77.00-125.28   54
  6  \w     87.00 113.00   0.50    0.05    --   54.00  76.00-167.35   52
  7  \w    110.00 136.00   0.50    0.05    --   62.00  77.00-125.28   52
  8  \w     26.00  73.00   0.50    0.05    --   54.00  76.00-167.35   94
  9  \w     35.00  61.00   0.50    0.05    --   62.00  76.00  47.40   52
 10  \w     34.00  63.00   0.50    0.05    --   62.00  76.00  35.41   58
 11  \w     43.00  69.00   0.50    0.05    --   70.00  76.00  68.45   52
 12  \w     41.00  67.00   0.50    0.05    --   70.00  77.00 158.79   52
 13  \w     30.00  73.00   0.50    0.05    --   58.00  75.00 112.67   86
 14  \w     20.00 116.00   0.50    0.05    --   41.66  57.00   0.00  192
 15  \w   -107.00 -25.00   0.50    0.05    --  -41.66 147.00 133.00  164
 16  \w   -127.00 -49.00   0.50    0.14    -- -102.00 147.00 133.00  156
 17  \w   -110.00 -27.00   0.50    0.14    -- -102.00 124.00 -32.00  166
 18  \w   -122.00 -32.00   0.50    0.14    -- -102.00 139.00-147.35  180
 19  \w    -95.00 -13.00   0.50    0.05    --  -41.66 124.00 -32.00  164
 20  \w     16.00  41.00   0.50    0.05    --   46.00  81.00 155.30   50
 21  \w     14.00  39.00   0.50    0.05    --   50.00  92.00  51.04   50
 22  \w     14.00  39.00   0.50    0.05    --   50.00  92.00 -85.80   50
 23  \w     15.00  40.00   0.50    0.05    --   50.00  91.00-160.15   50
 24  \w      5.00  30.00   0.50    0.05    --   42.00  94.00 -45.28   50
 25  \w     14.00  39.00   0.50    0.05    --   46.00  84.00-128.91   50
 26  \w     16.00  41.00   0.50    0.05    --   50.00  89.00 -23.91   50
 27  \w      1.00  33.00   0.50    0.05    --   38.00  94.00  53.91   64
 28  \w     16.00  41.00   0.50    0.05    --   50.00  89.00  97.05   50
 29  \w     63.00 168.00   0.50    0.14    --  105.53 147.00 133.00  210
 30  \w     79.00 178.00   0.50    0.14    --  105.53 124.00 -32.00  198
 31  \w     31.00 134.00   0.50    0.14    --  105.53 -77.00  60.00  206
 32  \w     31.00  72.00   0.50    0.14    --  105.53 -61.00 -60.00   82
 33  \w     39.00  87.00   0.50    0.14    --  105.53 -94.00   0.00   96
 34  \w     31.00 128.00   0.50    0.14    --  105.53-147.00  82.00  194
 35  \w     30.00 109.00   0.50    0.05    --   41.66-147.00  82.00  158
 36  \w     47.00 105.00   0.50    0.14    --  105.53 -94.00  60.00  116
 37  \w     32.00 106.00   0.50    0.14    --  105.53 -94.00 -90.00  148
 38  \w     31.00 111.00   0.50    0.14    --  105.53-124.00-111.00  160
 39  \w     47.00  89.00   0.50    0.14    --  105.53-125.00-180.00   84
 40  \w     17.00  95.00   0.50    0.05    --   41.66-124.00-111.00  156
 41  \w   -115.00 -13.00   0.50    0.05    --  -41.66 -77.00 -90.00  204
 42  \w   -119.00 -18.00   0.50    0.05    --  -41.66 -37.00 120.00  202
 43  \w   -119.00 -18.00   0.50    0.05    --  -41.66 -37.00   0.00  202
 44  \w   -115.00 -19.00   0.50    0.05    --  -41.66 -57.00 -30.00  192
 45  \w   -115.00 -19.00   0.50    0.05    --  -41.66 -57.00-180.00  192
 46  \w   -119.00 -18.00   0.50    0.05    --  -41.66 -37.00 -90.00  202
 47  \w    -66.00 -41.00   0.50    0.05    --  -70.00 -77.00   3.97   50
 48  \w    -79.00 -53.00   0.50    0.14    --  -82.00 -77.00  -1.91   52
 49  \w    -95.00 -66.00   0.50    0.14    --  -94.00 -77.00 -87.91   58
 50  \w    -77.00 -49.00   0.50    0.14    --  -78.00 -77.00-155.52   56
 51  \w    -95.00 -69.00   0.50    0.14    --  -98.00 -77.00-144.75   52
 52  \w   -152.00-127.00   0.50    0.14    --  -98.00 -77.00-144.75   50
 53  \w   -175.00 -73.00   0.50    0.14    -- -102.00 -77.00 -60.00  204
 54  \w   -153.00 -74.00   0.50    0.14    -- -102.00 -77.00 -90.00  158
 55  \w   -174.00 -73.00   0.50    0.14    -- -102.00 -77.00  -4.30  202
 56  \w   -174.00 -73.00   0.50    0.14    -- -102.00 -77.00 -43.05  202
 57  \w   -144.00-119.00   0.50    0.05    --  -70.00 -77.00   3.97   50
 58  \w   -170.00 -73.00   0.50    0.14    -- -102.00 -77.00  90.00  194
 59  \w   -168.00 -73.00   0.50    0.14    -- -102.00 -77.00 150.00  190
 60  \w    -71.00 -45.00   0.50    0.14    --  -74.00 -77.00 172.63   52
 61  \w   -120.00 -75.00   0.50    0.14    -- -102.00 -77.00 120.00   90
 62  \w    -85.00 -49.00   0.50    0.14    --  -78.00 -76.00  83.38   72
 63  \w    -75.00 -49.00   0.50    0.14    --  -78.00 -76.00  64.61   52
 64  \w   -119.00 -75.00   0.50    0.14    -- -102.00 -76.00  37.26   88
 65  \w   -173.00-126.00   0.50    0.14    -- -102.00 -76.00  37.26   94
 66  \w   -175.00 -73.00   0.50    0.14    -- -102.00 -77.00-120.00  204
 67  \w    -71.00 -45.00   0.50    0.14    --  -74.00 -76.00-114.70   52
 68  \w    -73.00 -47.00   0.50    0.14    --  -74.00 -76.00-134.69   52
 69  \w    -75.00 -49.00   0.50    0.14    --  -78.00 -76.00-167.22   52
 70  \w    -83.00 -57.00   0.50    0.14    --  -86.00 -76.00-131.28   52
 71  \w   -173.00 -77.00   0.50    0.14    -- -102.00 -76.00-171.99  192
 72  \w    -98.00 -66.00   0.50    0.14    --  -94.00 -76.00   5.98   64
 73  \w    -89.00 -61.00   0.50    0.14    --  -90.00 -76.00  32.06   56
 74  \w   -163.00 -94.00   0.50    0.14    --  -90.00 -76.00  32.06  138
 75  \w   -153.00-127.00   0.50    0.14    --  -94.00 -76.00   5.98   52
 76  \w   -174.00 -73.00   0.50    0.14    -- -102.00 -76.00 102.36  202
 77  \w    -83.00 -57.00   0.50    0.14    --  -86.00 -76.00 177.60   52
 78  \w   -123.00 -63.00   0.50    0.14    --  -90.00 -75.00 105.54  120
 79  \w    -80.00 -54.00   0.50    0.14    --  -82.00 -75.00 -17.13   52
 80  \w    -84.00 -58.00   0.50    0.14    --  -86.00 -74.00  63.30   52
 81  \w    -80.00 -54.00   0.50    0.14    --  -82.00 -74.00 -45.56   52
 82  \w    -91.00 -50.00   0.50    0.14    --  -78.00 -74.00 -94.90   82
 83  \w   -152.00 -96.00   0.50    0.14    --  -78.00 -74.00 -94.90  112
 84  \w   -163.00 -76.00   0.50    0.14    -- -102.00 -75.00-103.69  174
 85  \w   -129.00 -55.00   0.50    0.14    --  -82.00 -73.00 -78.81  148
 86  \w    -93.00 -67.00   0.50    0.14    --  -94.00 -73.00 -42.24   52
 87  \w    -84.00 -58.00   0.50    0.14    --  -86.00 -74.00 -29.79   52
 88  \w    -93.00 -59.00   0.50    0.14    --  -86.00 -72.00-117.80   68
 89  \w    -81.00 -54.00   0.50    0.14    --  -82.00 -74.00 114.38   54
 90  \w    -88.00 -62.00   0.50    0.14    --  -90.00 -74.00 138.25   52
 91  \w    -87.00 -61.00   0.50    0.14    --  -86.00 -73.00 141.67   52
 92  \w    -88.00 -63.00   0.50    0.14    --  -90.00 -72.00 159.44   50
 93  \w   -168.00 -68.00   0.50    0.14    --  -94.00 -72.00 176.53  200
 94  \w   -161.00-135.00   0.50    0.14    --  -98.00 -71.00 123.90   52
 95  \w   -112.00 -71.00   0.50    0.14    --  -98.00 -71.00 123.90   82
 96  \w    -94.00 -68.00   0.50    0.14    --  -94.00 -69.00  47.78   52
 97  \w    -93.00 -63.00   0.50    0.14    --  -90.00 -72.00 -90.25   60
 98  \w    -70.00 -39.00   0.50    0.05    --  -66.00 -72.00-116.94   62
 99  \w    -73.00 -40.00   0.50    0.05    --  -66.00 -72.00 -96.88   66
100  \w   -172.00 -76.00   0.50    0.14    -- -102.00 -70.00 -22.10  192
101  \w   -175.00 -78.00   0.50    0.14    -- -102.00 -67.00  63.23  194
102  \w   -121.00 -69.00   0.50    0.14    --  -94.00 -68.00 152.54  104
103  \w   -155.00-126.00   0.50    0.14    --  -94.00 -68.00 152.54   58
104  \w   -115.00 -59.00   0.50    0.05    --  -41.66-147.00  82.00  112
105  \w   -167.00 -59.00   0.50    0.14    -- -102.00-147.00  82.00  216
106  \w   -175.00 -75.00   0.50    0.14    -- -102.00-124.00-111.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493300000
_diffrn_orient_matrix_UB_12      0.1158023000
_diffrn_orient_matrix_UB_13      -0.0289686000
_diffrn_orient_matrix_UB_21      0.0094699000
_diffrn_orient_matrix_UB_22      0.0443468000
_diffrn_orient_matrix_UB_23      0.0887187000
_diffrn_orient_matrix_UB_31      0.0791066000
_diffrn_orient_matrix_UB_32      -0.0775740000
_diffrn_orient_matrix_UB_33      0.0074464000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            96651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.740
_diffrn_reflns_theta_min         4.987
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
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    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0505P)^2^+3.6211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2825
_reflns_number_total             2873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04311e2.cif
_cod_data_source_block           Cocdpp_93K
_cod_depositor_comments
'Adding full bibliography for 1576072--1576077.cif.'
_cod_database_code               1576077
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 H18 O4 N10 B2 F8 Co'
_shelx_estimated_absorpt_t_max   0.659
_shelx_estimated_absorpt_t_min   0.248
_olex2_refinement_description
;
1. Restrained distances
 H1-O1
 0.82 with sigma of 0.02
 H2-O2
 0.82 with sigma of 0.02
2. Others
 Fixed Sof: H1(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11)
;
_shelx_res_checksum              97630
_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 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.893