Pseudo [M(ii)7] (M = Co, Ni and Zn) metallocalix[6]arene hosts encapsulate a range of organic guest molecules in the solid state
Slater-Parry, Mari; Meally, Seán T.; Ratanasakprakan, Chotima; Townrow, David E.; Ellaby, Rebecca J.; Page, Samuel J.; Jones, Leigh F.; CrystEngComm 27 (2025) 3823–3832; doi:10.1039/D5CE00341E

data_7250384
_publ_section_title
;
 Pseudo [M(ii)7] (M = Co, Ni and Zn) metallocalix[6]arene hosts
 encapsulate a range of organic guest molecules in the solid state
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3823
_journal_page_last               3832
_journal_paper_doi               10.1039/D5CE00341E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C60 H78 N6 Ni7 O18, 2(N1 O3)'
_chemical_formula_sum            'C60 H78 N8 Ni7 O24'
_chemical_formula_weight         1706.181
_chemical_name_systematic        AF-Ni7
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_Int_Tables_number      165
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-11-19 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.8113(1)
_cell_length_b                   13.8113(1)
_cell_length_c                   23.2351(1)
_cell_measurement_temperature    100(2)
_cell_volume                     3838.35(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66489
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.754
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1769.984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.2946
_refine_diff_density_min         -0.7430
_refine_diff_density_rms         0.1517
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             11.9609
_refine_ls_goodness_of_fit_ref   1.0266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0266
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.0354
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1364P)^2^+20.3177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2246
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                2312
_reflns_number_total             2358
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce00341e2.cif
_cod_data_source_block           afni7s
_cod_depositor_comments
'Adding full bibliography for 7250376--7250384.cif.'
_cod_database_code               7250384
_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:
 C3(H3), C4(H4), C5(H5), C8(H8)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c)
;
_olex2_submission_special_instructions 'No special instructions were received'