A new {Fe4Co4} soluble switchable nanomagnet encapsulating Cs+: enhancing the stability, the redox flexibility and tuning the photomagnetic effect.
Jiménez, Juan-Ramón; Tricoire, Maxime; Garnier, Delphine; Chamoreau, Lise-Marie; von Bardeleben, Jurgen; Journaux, Yves; Li, Yanling; lescouezec, rodrigue; Dalton Trans.  (2017) –; doi:10.1039/C7DT02989F

data_7044465
_publ_section_title
;
 A new {Fe4Co4} soluble switchable nanomagnet encapsulating Cs+: enhancing
 the stability, the redox flexibility and tuning the photomagnetic effect.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02989F
_journal_year                    2017
_chemical_formula_moiety         'C96 H88 B8 Co4 Cs Fe4 N68, 16 (C2 H3 N)'
_chemical_formula_sum            'C131.5 H130 B8 Co4 Cs Fe4 N85'
_chemical_formula_weight         3579.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.359(6)
_cell_angle_beta                 94.534(6)
_cell_angle_gamma                108.890(6)
_cell_formula_units_Z            2
_cell_length_a                   17.348(2)
_cell_length_b                   17.421(2)
_cell_length_c                   32.242(4)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.39
_cell_volume                     8743.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            277754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.201
_diffrn_reflns_theta_min         1.264
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralelogramm
_exptl_crystal_F_000             3642
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.175
_refine_diff_density_min         -3.163
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2136
_refine_ls_number_reflns         51630
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+58.0618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39875
_reflns_number_total             51630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02989f1.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        8744.2(19)
_cod_original_formula_sum        'C131.50 H130 B8 Co4 Cs Fe4 N85'
_cod_database_code               7044465
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3079