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_7245982
_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 H13 Cl4 Fe N O1.5'
_chemical_formula_weight         332.83
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.41310(10)
_cell_length_b                   14.5111(2)
_cell_length_c                   13.5715(2)
_cell_measurement_reflns_used    3051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.81
_cell_volume                     1262.95(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Agilent Technologies Supernova diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8624
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.311
_diffrn_reflns_theta_min         2.055
_exptl_absorpt_coefficient_mu    2.014
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0156P)^2^+0.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2515
_reflns_number_total             2720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01549h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7245980--7245982.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C7 H13 Cl4 Fe N O1.50'
_cod_database_code               7245982
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3728