The template effect of a SiF<sub>6</sub><sup>2-</sup> guest drives the formation of a heteroleptic Fe(II) coordination helicate.
Capó, Nuria; Barrios, Leoní A; Cardona, Joan; Ribas-Ariño, Jordi; Teat, Simon J.; Roubeau, Olivier; Aromí, Guillem; Chemical communications (Cambridge, England) 58 (2022) 10969–10972; doi:10.1039/d2cc04559a

data_7130697
_publ_section_title
;
 The template effect of a SiF<sub>6</sub><sup>2-</sup> guest drives the
 formation of a heteroleptic Fe(II) coordination helicate.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10969
_journal_page_last               10972
_journal_paper_doi               10.1039/d2cc04559a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C84 H60 Fe2 N18, 4(Cl O4), 20(C2 H3 N)'
_chemical_formula_sum            'C124 H120 Cl4 Fe2 N38 O16'
_chemical_formula_weight         2652.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-29 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                68.021(6)
_cell_angle_beta                 88.515(7)
_cell_angle_gamma                67.719(6)
_cell_formula_units_Z            2
_cell_length_a                   18.685(2)
_cell_length_b                   19.364(2)
_cell_length_c                   19.401(2)
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.20
_cell_measurement_theta_min      2.28
_cell_volume                     5968.1(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'XP (Bruker, Sheldrick), PLATON (Spek, 2015)'
_computing_publication_material  'Mercury (CCDC), PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\f and \w rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18937
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        17.324
_diffrn_reflns_theta_max         17.324
_diffrn_reflns_theta_min         1.142
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1, Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             2727
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     1776
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0999
_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^)+(0.1792P)^2^+63.2521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.3245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4837
_reflns_number_total             7187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           972md492
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_cell_volume        5968.1(11)
_cod_database_code               7130697
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              12596
_shelx_hkl_checksum              66489
_shelx_fab_checksum              58480