Single-Chain Magnet Behavior in a Finite Linear Hexanuclear Molecule
Houard, Félix V.; Bernot, Kevin; Mannini, Matteo; Guillou, Olivier; Daiguebonne, Carole; Calvez, Guillaume; Le Guennic, Boris; Guizouarn, Thierry; Suffren, Yan; Gendron, Frédéric; Dorcet, Vincent; Chemical Science  (2021) –; doi:10.1039/D1SC02033A

data_1564105
_publ_section_title
;
 Single-Chain Magnet Behavior in a Finite Linear Hexanuclear Molecule
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02033A
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C193 H184 Cl3 F108 N10 O53 Tb6'
_chemical_formula_sum            'C193 H184 Cl3 F108 N10 O53 Tb6'
_chemical_formula_weight         6603.36
_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
;
2021-07-08 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.178(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.995(4)
_cell_length_b                   22.437(3)
_cell_length_c                   41.691(5)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4754
_cell_measurement_theta_min      2.3867
_cell_measurement_wavelength     0.71073
_cell_volume                     26118(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0250773
_diffrn_orient_matrix_UB_12      -0.0299555
_diffrn_orient_matrix_UB_13      -0.0045504
_diffrn_orient_matrix_UB_21      0.0255179
_diffrn_orient_matrix_UB_22      0.0302855
_diffrn_orient_matrix_UB_23      0.0054461
_diffrn_orient_matrix_UB_31      0.0016490
_diffrn_orient_matrix_UB_32      -0.0131097
_diffrn_orient_matrix_UB_33      0.0229791
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            262314
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.004
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       board
_exptl_crystal_F_000             12996
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3379
_refine_ls_number_reflns         59734
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+127.2611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                44434
_reflns_number_total             59734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc02033a2.cif
_cod_data_source_block           FH0226
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564105
_shelx_res_checksum              67641
_shelx_fab_checksum              10129