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_7046457
_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         'C44 H39 Fe N2 O6, 2(C2 H3 N), C H4 O'
_chemical_formula_sum            'C49 H49 Fe N4 O7'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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;
2018-04-25 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   11.3010(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.66
_cell_volume                     2178.04(19)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.851
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_diffrn_reflns_point_group_measured_fraction_full 0.843
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.859
_diffrn_reflns_theta_min         2.662
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.7454
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'Re-crystallisation from solvent: Methanol'
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_refine_ls_abs_structure_details
;
 Flack x determined using 2959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0316P)^2^+0.1194P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.834
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                6402
_reflns_number_total             6642
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7046456--7046458.cif.'
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