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_7046456
_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(C H2 Cl2)'
_chemical_formula_sum            'C98 H94 Cl4 Fe4 N6 O18'
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_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'
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;
2018-04-25 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.665(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   14.2943(6)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.32
_cell_volume                     4517.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.989
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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  0.0383
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.316
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_preparation       'Magnetic properties'
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'Re-crystallisation from solvent: Dichloromethane/diethylether'
_exptl_crystal_size_max          0.213
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_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.898
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_refine_ls_abs_structure_details
;
 Flack x determined using 7337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         18333
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0898P)^2^+7.7226P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
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_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                16496
_reflns_number_total             18333
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_I06WB30A_0m_a
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'Adding full bibliography for 7046456--7046458.cif.'
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