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_7130700
_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         'C78 H56 Fe2 N18, 2(B F4), F6 Si, C H4 O'
_chemical_formula_sum            'C79 H60 B2 F14 Fe2 N18 O Si'
_chemical_formula_weight         1704.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 105.202(5)
_cell_angle_gamma                90
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_cell_length_b                   25.070(5)
_cell_length_c                   18.781(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      1.15
_cell_volume                     7865(3)
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_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.780
_diffrn_reflns_theta_max         24.781
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.217
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         12463
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1137
_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^)+(0.1025P)^2^+32.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.2921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9299
_reflns_number_total             12463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           nc46
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130700
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              64546
_shelx_hkl_checksum              4202
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