Tailoring the physical properties of hybrid magnetic quinuclidine-based plastic compounds via weak interactions
González-Izquierdo, Palmerina; de Pedro, Imanol; Cañadillas-Delgado, Laura; Beobide, Garikoitz; Vallcorba, Oriol; Sánchez-Andújar, Manuel; Fernández-Díaz, María Teresa; Fernández, Jesús Rodríguez; Fabelo, Oscar; CrystEngComm 25 (2023) 579–592; doi:10.1039/D2CE01549H

data_7245981
_publ_section_title
;
 Tailoring the physical properties of hybrid magnetic quinuclidine-based
 plastic compounds via weak interactions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              579
_journal_page_last               592
_journal_paper_doi               10.1039/D2CE01549H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '4(Cl4 Fe), 4(C7 H12 N O)'
_chemical_formula_sum            'C7 H12 Cl4 Fe N O'
_chemical_formula_weight         323.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-10
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;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  D19
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.45567
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0178
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_exptl_absorpt_coefficient_mu    0.237
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_refine_ls_extinction_method     none
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_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^)+(0.0318P)^2^+11.4954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1909
_reflns_number_total             1911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01549h2.cif
_cod_data_source_block           transformed_13k
_cod_depositor_comments
'Adding full bibliography for 7245980--7245982.cif.'
_cod_original_cell_volume        1207.3
_cod_original_formula_sum        'C7 H12 Cl4 Fe1 N1 O1'
_cod_database_code               7245981
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
;
_shelx_res_checksum              13930
_olex2_submission_special_instructions 'No special instructions were received'