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_7130698
_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, 2(F6 P), F6 Si, 2(C H4 O), C7 H8'
_chemical_formula_sum            'C91 H80 F18 Fe2 N18 O2 P2 Si'
_chemical_formula_weight         2001.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_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                 125.911(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.696(4)
_cell_length_b                   27.095(5)
_cell_length_c                   17.870(4)
_cell_measurement_reflns_used    43154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      1.55
_cell_volume                     8900(3)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.13-g10ecfbb15-release'
_computing_data_collection       'Global Phasing autoPROC package'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.13-g10ecfbb15-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.902-gffa11588-dials-1.14 (Winter, G., 2010)
;
_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 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64653
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        28.670
_diffrn_reflns_theta_max         28.670
_diffrn_reflns_theta_min         1.542
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.984
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_exptl_absorpt_process_details
;
CCP4 7.0.078: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 9234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.116(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         20656
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0992P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                19704
_reflns_number_total             20656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           lbjc58b_sq
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7130698
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              9715
_shelx_hkl_checksum              59360
_shelx_fab_checksum              48944