A Supramolecular Helicate with Two Independent Fe(II) Switchable Centres and a [Fe(anilate)3]3− Guest
BARRIOS MORENO, LEONI ALEJANDRA ALEJANDRA; Teat, Simon; Roubeau, Olivier; Aromi, Guillem; Chemical Communications  (2023) –; doi:10.1039/D3CC02278A

data_7131981
_publ_section_title
;
 A Supramolecular Helicate with Two Independent Fe(II) Switchable Centres
 and a [Fe(anilate)3]3&#x2212; Guest
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02278A
_journal_year                    2023
_chemical_formula_moiety         'C84 H60 Fe2 N18, C18 H6 Fe O12, B F4'
_chemical_formula_sum            'C102 H66 B F4 Fe3 N18 O12'
_chemical_formula_weight         1990.08
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-07-19 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6790(3)
_cell_length_b                   21.6790(3)
_cell_length_c                   21.6790(3)
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.72
_cell_volume                     10188.7(2)
_computing_cell_refinement       'Bruker SAINT v8.40'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.40'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.040
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             4076
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 2712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.8204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6123
_reflns_number_total             6488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02278a4.cif
_cod_data_source_block           lb2205-290K
_cod_original_cell_volume        10188.7(4)
_cod_database_code               7131981
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              74775
_shelx_hkl_checksum              39016