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_1576074
_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 N10 O4 Zn, 2(B F4)'
_chemical_formula_sum            'C24 H18 B2 F8 N10 O4 Zn'
_chemical_formula_weight         749.47
_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 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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                   16.5259(4)
_cell_length_b                   10.5110(3)
_cell_length_c                   16.4296(4)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      76.2950
_cell_measurement_theta_min      4.9670
_cell_volume                     2853.88(13)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_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    -26.00  44.00   0.50    0.41    --   46.57 -37.00 -30.00  140
  2  \w     50.00  75.00   0.50    1.64    --  104.61-131.00 -78.00   50
  3  \w     80.00 105.00   0.50    1.64    --  104.61 -94.00 -60.00   50
  4  \w     55.00  85.00   0.50    0.41    --   46.57-132.00  12.00   60
  5  \w     38.00  64.00   0.50    1.64    --  104.61 -94.00 -60.00   52
  6  \w     45.00 127.00   0.50    1.64    --  104.61  -2.00  81.00  164
  7  \w     80.00 105.00   0.50    0.41    --   46.57 138.00 168.00   50
  8  \w     47.00 122.00   0.50    1.64    --  104.61-138.00 106.00  150
  9  \w    -24.00  21.00   0.50    0.41    --  -46.57  19.00-180.00   90
 10  \w    -19.00   6.00   0.50    0.41    --  -46.57  19.00-150.00   50
 11  \w    -68.00 -29.00   0.50    1.64    -- -102.00  61.00  30.00   78
 12  \w    -68.00 -42.00   0.50    1.64    -- -102.00  61.00 120.00   52
 13  \w   -172.00 -82.00   0.50    1.64    -- -102.00-132.00  12.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0634806000
_diffrn_orient_matrix_UB_12      0.1071994000
_diffrn_orient_matrix_UB_13      0.0029411000
_diffrn_orient_matrix_UB_21      -0.0682634000
_diffrn_orient_matrix_UB_22      -0.0998493000
_diffrn_orient_matrix_UB_23      -0.0005438000
_diffrn_orient_matrix_UB_31      0.0016116000
_diffrn_orient_matrix_UB_32      -0.0037453000
_diffrn_orient_matrix_UB_33      0.0937225000
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.557
_diffrn_reflns_theta_min         4.987
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.970
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0409P)^2^+3.1689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2509
_reflns_number_total             2863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04311e2.cif
_cod_data_source_block           Zncdpp_93K
_cod_depositor_comments
'Adding full bibliography for 1576072--1576077.cif.'
_cod_database_code               1576074
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.781
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained distances
 H2-O2
 0.82 with sigma of 0.02
 H1-O1
 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              13201
_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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.825