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_7130701
_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
'C82 H64 Fe2 N18, F6 Si, 2(B F4), 4(C3 H7 N O), C H4 O'
_chemical_formula_sum            'C95 H96 B2 F14 Fe2 N22 O5 Si'
_chemical_formula_weight         2053.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-29 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.215(4)
_cell_length_b                   30.215(4)
_cell_length_c                   21.126(4)
_cell_measurement_reflns_used    62660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      0.98
_cell_volume                     19287(5)
_computing_cell_refinement       XDS
_computing_data_collection       'autoPROC package'
_computing_data_reduction
;
autoPROC (Vonrhein, C., Flensburg, C., Keller, P., Sharff, A., Smart, O., Paciorek, W., Womack, T. & Bricogne, G. (2011). Acta Cryst. D67, 293-302)
XDS (Kabsch, W. (2010). Acta Cryst. D66, 125-132)
pointless (Evans, P.R. (2006). Acta Cryst. D62, 72-82)
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
;
_computing_molecular_graphics    'XP (Bruker, Sheldrick), PLATON (Spek, 2015)'
_computing_publication_material  'Mercury (CCDC), PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       '\w rotation at various \k'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            204178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.776
_diffrn_reflns_theta_max         24.776
_diffrn_reflns_theta_min         0.978
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             8445
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 5786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         15347
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0799
_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^)+(0.1956P)^2^+2.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13967
_reflns_number_total             15347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           nc33c
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_cell_volume        19287(6)
_cod_database_code               7130701
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              31609
_shelx_hkl_checksum              70557
_shelx_fab_checksum              29535