Spin-state modulation by host–guest chemistry with cucurbiturils
Lu, Ke; Chen, Yu-Xiao; Hu, Jie-Sheng; Liu, Zhi-Kun; Shi, Xin-Li; Yu, Meng; Starikova, Alyona A.; Tao, Jun; Chemical Communications 61 (2025) 7137–7140; doi:10.1039/D5CC00979K

data_7134406
_publ_section_title
;
 Spin-state modulation by host--guest chemistry with cucurbiturils
;
_journal_issue                   39
_journal_name_full               'Chemical Communications'
_journal_page_first              7137
_journal_page_last               7140
_journal_paper_doi               10.1039/D5CC00979K
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '4(C42 H34 Co N8), 16(Cl)'
_chemical_formula_sum            'C168 H136 Cl16 Co4 N32'
_chemical_formula_weight         3406.00
_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
_audit_creation_date             2024-12-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.631(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7001(3)
_cell_length_b                   29.4982(6)
_cell_length_c                   34.4252(6)
_cell_measurement_temperature    100(2)
_cell_volume                     17973.0(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1475
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            309625
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.359
_exptl_absorpt_coefficient_mu    0.657
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             6992
_exptl_crystal_preparation       'Magnetic properties'
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1989
_refine_ls_number_reflns         36654
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.378
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+66.7946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24748
_reflns_number_total             36654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00979k2.cif
_cod_data_source_block           exp_3742_auto_sq
_cod_depositor_comments          'Adding full bibliography for 7134406.cif.'
_cod_database_code               7134406
_shelx_shelxl_version_number     2018/3
_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. Uiso/Uaniso restraints and constraints
C8 \\sim N069 \\sim C06J \\sim C06F \\sim C05Z \\sim C06C \\sim C06N \\sim
C05V: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 2A
C05H \\sim C06K \\sim C06O \\sim N04D \\sim C066 \\sim C061 \\sim C064: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01G(H01G), C01Q(H01Q), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C023(H023), C026(H026),
 C029(H029), C02B(H02B), C02D(H02D), C02E(H02E), C02G(H02G), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02R(H02R), C02U(H02U), C02X(H02X), C02Z(H02Z), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03B(H03B),
 C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03H(H03H), C03I(H03I),
 C03L(H03L), C03M(H03M), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03W(H03W), C03X(H03X), C040(H040), C041(H041), C042(H042),
 C043(H043), C044(H044), C046(H046), C047(H047), C048(H048), C049(H049),
 C04A(H04D), C04B(H04E), C04C(H04F), C04E(H04H), C04G(H04G), C04J(H04J),
 C04K(H04K), C04L(H04L), C04N(H04N), C04P(H04P), C04Q(H04Q), C04R(H04R),
 C04S(H04S), C04T(H04T), C04U(H04U), C04V(H04V), C04W(H04W), C050(H050),
 C051(H051), C052(H052), C053(H053), C054(H054), C055(H055), C057(H057),
 C058(H058), C059(H059), C05B(H05J), C05C(H05K), C05D(H05D), C05F(H05F),
 C05I(H05I), C05J(H05L), C05K(H05M), C05L(H05V), C05M(H05W), C05N(H05N),
 C05O(H05O), C05P(H05P), C05Q(H05Q), C05U(H05U), C05X(H05X), C05Y(H05Y),
 C060(H060), C061(H061), C066(H066), C068(H068), C06C(H06G), C06F(H06H),
 C06J(H06J), C06K(H06K), C06N(H06N), C06O(H06O)
3.b Idealised Me refined as rotating group:
 C04I(H04A,H04B,H04C), C04M(H04I,H04M,H04O), C05E(H05A,H05B,H05C), C05G(H05E,
 H05G,H05H), C05R(H05R,H05S,H05T), C064(H06D,H06E,H06F), C067(H06A,H06B,H06C),
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              23648
_shelx_hkl_checksum              80924
_shelx_fab_checksum              27421
_olex2_submission_special_instructions 'No special instructions were received'