Metallogels: a novel approach for the nanostructuration of single-chain magnets.
Houard, Felix; Cucinotta, Guiseppe; Guizouarn, Thierry; Suffren, Yan; Calvez, Guillaume; Daiguebonne, Carole; Guillou, Olivier; Artzner, Franck; Mannini, Matteo; Bernot, Kevin; Materials horizons 10 (2023) 547–555; doi:10.1039/d2mh01158a

data_1568018
_publ_section_title
;
 Metallogels: a novel approach for the nanostructuration of single-chain
 magnets.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              547
_journal_page_last               555
_journal_paper_doi               10.1039/d2mh01158a
_journal_volume                  10
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H53 N2 O3'
_chemical_formula_sum            'C31 H53 N2 O3'
_chemical_formula_weight         501.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.435(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4068(13)
_cell_length_b                   44.744(8)
_cell_length_c                   8.8243(17)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1805
_cell_measurement_theta_min      2.4876
_cell_measurement_wavelength     0.710730
_cell_volume                     2915.7(9)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.1046245
_diffrn_orient_matrix_UB_12      0.0089884
_diffrn_orient_matrix_UB_13      0.0624595
_diffrn_orient_matrix_UB_21      -0.0676028
_diffrn_orient_matrix_UB_22      0.0192852
_diffrn_orient_matrix_UB_23      0.0045357
_diffrn_orient_matrix_UB_31      -0.0531127
_diffrn_orient_matrix_UB_32      -0.0068407
_diffrn_orient_matrix_UB_33      0.0948561
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5236
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.359
_diffrn_source_current           1.00
_diffrn_source_power             1500.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       board
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.1240
_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^)+(0.0419P)^2^+27.6475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3323
_refine_ls_wR_factor_ref         0.3456
_reflns_number_gt                3825
_reflns_number_total             5236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2mh01158a3.cif
_cod_data_source_block           FH213
_cod_depositor_comments          'Adding full bibliography for 1568018.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568018
_shelx_res_checksum              96872
_shelx_hkl_checksum              98621