Chiroptical and magnetic properties of star-shaped Fe complexes from chiral Schiff bases. Structural and magnetic correlations based on continuous shape measures.
Mayans, Julia; Font-Bardia, Mercè; Escuer, Albert; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8392–8401; doi:10.1039/c8dt01684d

data_7046458
_publ_section_title
;
 Chiroptical and magnetic properties of star-shaped Fe complexes from
 chiral Schiff bases. Structural and magnetic correlations based on
 continuous shape measures.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8392
_journal_page_last               8401
_journal_paper_doi               10.1039/c8dt01684d
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C96 H90 Fe4 N6 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C100 H96 Fe4 N8 O18'
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_symmetry_space_group_name_Hall  'P 2yb'
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;
2018-04-25 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.69
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_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         2.321
_diffrn_source                   microfocus
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_exptl_absorpt_correction_T_max  0.7454
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_exptl_crystal_preparation       'Magnetic properties'
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'Re-crystallisation from solvent: dichloromethane/diethylether'
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_refine_diff_density_min         -0.396
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;
 Flack x determined using 8144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(3)
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_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0281P)^2^+3.7247P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
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_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                17502
_reflns_number_total             18383
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7046456--7046458.cif.'
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