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_7245980
_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_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.518(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4885(6)
_cell_length_b                   14.7897(14)
_cell_length_c                   13.3880(12)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4.469
_cell_volume                     1273.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17460
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.449
_diffrn_reflns_theta_min         3.330
_exptl_absorpt_coefficient_mu    16.981
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_transmission_factor_max   0.7533
_exptl_transmission_factor_min   0.3170
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0524
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2132
_reflns_number_total             2503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01549h2.cif
_cod_data_source_block           cu_PAL_QoneFeCl4_saturated_0m_a
_cod_depositor_comments
'Adding full bibliography for 7245980--7245982.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C7 H12 Cl4 Fe1 N1 O1'
_cod_database_code               7245980
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99665